From e3dced28a53f0c21b1485c230ba8721c7b7f2f7a Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 27 Mar 2019 11:25:55 +0100 Subject: [PATCH] CCSD(T) --- G09/Atoms/VDZ/Be.g09_zmat | 2 + G09/Atoms/VDZ/Be.inp | 8 + G09/Atoms/VDZ/Be.out | 794 ++ G09/Atoms/VDZ/C.g09_zmat | 2 + G09/Atoms/VDZ/C.inp | 8 + G09/Atoms/VDZ/C.out | 853 ++ G09/Atoms/VDZ/Cl.g09_zmat | 2 + G09/Atoms/VDZ/Cl.inp | 8 + G09/Atoms/VDZ/Cl.out | 898 ++ G09/Atoms/VDZ/F.g09_zmat | 2 + G09/Atoms/VDZ/F.inp | 8 + G09/Atoms/VDZ/F.out | 790 ++ G09/Atoms/VDZ/H.g09_zmat | 2 + G09/Atoms/VDZ/H.inp | 8 + G09/Atoms/VDZ/H.out | 509 + G09/Atoms/VDZ/Li.g09_zmat | 2 + G09/Atoms/VDZ/Li.inp | 8 + G09/Atoms/VDZ/Li.out | 560 + G09/Atoms/VDZ/Mg.g09_zmat | 2 + G09/Atoms/VDZ/Mg.inp | 8 + G09/Atoms/VDZ/Mg.out | 898 ++ G09/Atoms/VDZ/N.g09_zmat | 2 + G09/Atoms/VDZ/N.inp | 8 + G09/Atoms/VDZ/N.out | 781 ++ G09/Atoms/VDZ/Na.g09_zmat | 2 + G09/Atoms/VDZ/Na.inp | 8 + G09/Atoms/VDZ/Na.out | 577 + G09/Atoms/VDZ/O.g09_zmat | 2 + G09/Atoms/VDZ/O.inp | 8 + G09/Atoms/VDZ/O.out | 791 ++ G09/Atoms/VDZ/P.g09_zmat | 2 + G09/Atoms/VDZ/P.inp | 8 + G09/Atoms/VDZ/P.out | 893 ++ G09/Atoms/VDZ/S.g09_zmat | 2 + G09/Atoms/VDZ/S.inp | 8 + G09/Atoms/VDZ/S.out | 917 ++ G09/Atoms/VDZ/Si.g09_zmat | 2 + G09/Atoms/VDZ/Si.inp | 8 + G09/Atoms/VDZ/Si.out | 987 ++ G09/Atoms/VDZ/ccsdt_fc_vdz.template | 4 + G09/Atoms/VDZ/create_ezfio.sh | 8 + G09/Atoms/VDZ/create_input.sh | 19 + G09/Atoms/VDZ/list_atoms | 15 + G09/Atoms/VDZ/run_g09.sh | 10 + G09/Atoms/VDZ/slurm-41712.out | 24 + G09/Atoms/VTZ/Be.g09_zmat | 2 + G09/Atoms/VTZ/Be.inp | 8 + G09/Atoms/VTZ/Be.out | 1232 ++ G09/Atoms/VTZ/C.g09_zmat | 2 + G09/Atoms/VTZ/C.inp | 8 + G09/Atoms/VTZ/C.out | 1304 +++ G09/Atoms/VTZ/Cl.g09_zmat | 2 + G09/Atoms/VTZ/Cl.inp | 8 + G09/Atoms/VTZ/Cl.out | 1434 +++ G09/Atoms/VTZ/F.g09_zmat | 2 + G09/Atoms/VTZ/F.inp | 8 + G09/Atoms/VTZ/F.out | 1240 ++ G09/Atoms/VTZ/H.g09_zmat | 2 + G09/Atoms/VTZ/H.inp | 8 + G09/Atoms/VTZ/H.out | 513 + G09/Atoms/VTZ/Li.g09_zmat | 2 + G09/Atoms/VTZ/Li.inp | 8 + G09/Atoms/VTZ/Li.out | 582 + G09/Atoms/VTZ/Mg.g09_zmat | 2 + G09/Atoms/VTZ/Mg.inp | 8 + G09/Atoms/VTZ/Mg.out | 1419 +++ G09/Atoms/VTZ/N.g09_zmat | 2 + G09/Atoms/VTZ/N.inp | 8 + G09/Atoms/VTZ/N.out | 1219 ++ G09/Atoms/VTZ/Na.g09_zmat | 2 + G09/Atoms/VTZ/Na.inp | 8 + G09/Atoms/VTZ/Na.out | 637 + G09/Atoms/VTZ/O.g09_zmat | 2 + G09/Atoms/VTZ/O.inp | 8 + G09/Atoms/VTZ/O.out | 1255 ++ G09/Atoms/VTZ/P.g09_zmat | 2 + G09/Atoms/VTZ/P.inp | 8 + G09/Atoms/VTZ/P.out | 1417 +++ G09/Atoms/VTZ/S.g09_zmat | 2 + G09/Atoms/VTZ/S.inp | 8 + G09/Atoms/VTZ/S.out | 1436 +++ G09/Atoms/VTZ/Si.g09_zmat | 2 + G09/Atoms/VTZ/Si.inp | 8 + G09/Atoms/VTZ/Si.out | 1478 +++ G09/Atoms/VTZ/ccsdt_fc_vtz.template | 4 + G09/Atoms/VTZ/create_ezfio.sh | 8 + G09/Atoms/VTZ/create_input.sh | 19 + G09/Atoms/VTZ/list_atoms | 15 + G09/Atoms/VTZ/run_g09.sh | 10 + G09/Atoms/VTZ/slurm-41714.out | 24 + G09/Molecules/VDZ/BeH.inp | 9 + G09/Molecules/VDZ/BeH.out | 993 ++ G09/Molecules/VDZ/BeH.xyz | 5 + G09/Molecules/VDZ/C2H2.inp | 14 + G09/Molecules/VDZ/C2H2.out | 1669 +++ G09/Molecules/VDZ/C2H2.xyz | 10 + G09/Molecules/VDZ/C2H4.inp | 15 + G09/Molecules/VDZ/C2H4.out | 2209 ++++ G09/Molecules/VDZ/C2H4.xyz | 11 + G09/Molecules/VDZ/C2H6.inp | 17 + G09/Molecules/VDZ/C2H6.out | 2824 +++++ G09/Molecules/VDZ/C2H6.xyz | 13 + G09/Molecules/VDZ/CH.inp | 9 + G09/Molecules/VDZ/CH.out | 939 ++ G09/Molecules/VDZ/CH.xyz | 5 + G09/Molecules/VDZ/CH2_1A1.inp | 11 + G09/Molecules/VDZ/CH2_1A1.out | 1128 ++ G09/Molecules/VDZ/CH2_1A1.xyz | 7 + G09/Molecules/VDZ/CH2_3B1.inp | 11 + G09/Molecules/VDZ/CH2_3B1.out | 1143 ++ G09/Molecules/VDZ/CH2_3B1.xyz | 7 + G09/Molecules/VDZ/CH3.inp | 11 + G09/Molecules/VDZ/CH3.out | 1274 ++ G09/Molecules/VDZ/CH3.xyz | 7 + G09/Molecules/VDZ/CH3Cl.inp | 14 + G09/Molecules/VDZ/CH3Cl.out | 2154 ++++ G09/Molecules/VDZ/CH3Cl.xyz | 10 + G09/Molecules/VDZ/CH3SH.inp | 21 + G09/Molecules/VDZ/CH3SH.out | 2475 ++++ G09/Molecules/VDZ/CH3SH.xyz | 17 + G09/Molecules/VDZ/CH4.inp | 12 + G09/Molecules/VDZ/CH4.out | 1460 +++ G09/Molecules/VDZ/CH4.xyz | 8 + G09/Molecules/VDZ/CH4O.inp | 21 + G09/Molecules/VDZ/CH4O.out | 2230 ++++ G09/Molecules/VDZ/CH4O.xyz | 17 + G09/Molecules/VDZ/CN.inp | 9 + G09/Molecules/VDZ/CN.out | 1354 +++ G09/Molecules/VDZ/CN.xyz | 5 + G09/Molecules/VDZ/CO.inp | 9 + G09/Molecules/VDZ/CO.out | 1235 ++ G09/Molecules/VDZ/CO.xyz | 5 + G09/Molecules/VDZ/CO2.inp | 11 + G09/Molecules/VDZ/CO2.out | 1881 +++ G09/Molecules/VDZ/CO2.xyz | 7 + G09/Molecules/VDZ/CS.inp | 9 + G09/Molecules/VDZ/CS.out | 1441 +++ G09/Molecules/VDZ/CS.xyz | 5 + G09/Molecules/VDZ/Cl2.inp | 9 + G09/Molecules/VDZ/Cl2.out | 1606 +++ G09/Molecules/VDZ/Cl2.xyz | 5 + G09/Molecules/VDZ/ClF.inp | 9 + G09/Molecules/VDZ/ClF.out | 1437 +++ G09/Molecules/VDZ/ClF.xyz | 5 + G09/Molecules/VDZ/ClO.inp | 9 + G09/Molecules/VDZ/ClO.out | 1553 +++ G09/Molecules/VDZ/ClO.xyz | 5 + G09/Molecules/VDZ/F2.inp | 9 + G09/Molecules/VDZ/F2.out | 1240 ++ G09/Molecules/VDZ/F2.xyz | 5 + G09/Molecules/VDZ/H2CO.inp | 13 + G09/Molecules/VDZ/H2CO.out | 1713 +++ G09/Molecules/VDZ/H2CO.xyz | 9 + G09/Molecules/VDZ/H2O.inp | 11 + G09/Molecules/VDZ/H2O.out | 1125 ++ G09/Molecules/VDZ/H2O.xyz | 7 + G09/Molecules/VDZ/H2O2.inp | 14 + G09/Molecules/VDZ/H2O2.out | 1715 +++ G09/Molecules/VDZ/H2O2.xyz | 10 + G09/Molecules/VDZ/H2S.inp | 12 + G09/Molecules/VDZ/H2S.out | 1255 ++ G09/Molecules/VDZ/H2S.xyz | 8 + G09/Molecules/VDZ/H3COH.inp | 21 + G09/Molecules/VDZ/H3COH.out | 2226 ++++ G09/Molecules/VDZ/H3COH.xyz | 17 + G09/Molecules/VDZ/H3CSH.inp | 21 + G09/Molecules/VDZ/H3CSH.out | 2480 ++++ G09/Molecules/VDZ/H3CSH.xyz | 17 + G09/Molecules/VDZ/HCN.inp | 12 + G09/Molecules/VDZ/HCN.out | 1453 +++ G09/Molecules/VDZ/HCN.xyz | 8 + G09/Molecules/VDZ/HCO.inp | 12 + G09/Molecules/VDZ/HCO.out | 1535 +++ G09/Molecules/VDZ/HCO.xyz | 8 + G09/Molecules/VDZ/HCl.inp | 9 + G09/Molecules/VDZ/HCl.out | 1054 ++ G09/Molecules/VDZ/HCl.xyz | 5 + G09/Molecules/VDZ/HF.inp | 9 + G09/Molecules/VDZ/HF.out | 926 ++ G09/Molecules/VDZ/HF.xyz | 5 + G09/Molecules/VDZ/HOCl.inp | 12 + G09/Molecules/VDZ/HOCl.out | 1676 +++ G09/Molecules/VDZ/HOCl.xyz | 8 + G09/Molecules/VDZ/Li2.inp | 9 + G09/Molecules/VDZ/Li2.out | 1273 ++ G09/Molecules/VDZ/Li2.xyz | 5 + G09/Molecules/VDZ/LiF.inp | 9 + G09/Molecules/VDZ/LiF.out | 1278 +++ G09/Molecules/VDZ/LiF.xyz | 5 + G09/Molecules/VDZ/LiH.inp | 9 + G09/Molecules/VDZ/LiH.out | 939 ++ G09/Molecules/VDZ/LiH.xyz | 5 + G09/Molecules/VDZ/N2.inp | 9 + G09/Molecules/VDZ/N2.out | 1223 ++ G09/Molecules/VDZ/N2.xyz | 5 + G09/Molecules/VDZ/N2H4.inp | 19 + G09/Molecules/VDZ/N2H4.out | 2226 ++++ G09/Molecules/VDZ/N2H4.xyz | 15 + G09/Molecules/VDZ/NH.inp | 9 + G09/Molecules/VDZ/NH.out | 949 ++ G09/Molecules/VDZ/NH.xyz | 5 + G09/Molecules/VDZ/NH2.inp | 11 + G09/Molecules/VDZ/NH2.out | 1121 ++ G09/Molecules/VDZ/NH2.xyz | 7 + G09/Molecules/VDZ/NH3.inp | 13 + G09/Molecules/VDZ/NH3.out | 1283 +++ G09/Molecules/VDZ/NH3.xyz | 9 + G09/Molecules/VDZ/NO.inp | 9 + G09/Molecules/VDZ/NO.out | 1312 +++ G09/Molecules/VDZ/NO.xyz | 5 + G09/Molecules/VDZ/Na2.inp | 9 + G09/Molecules/VDZ/Na2.out | 1615 +++ G09/Molecules/VDZ/Na2.xyz | 5 + G09/Molecules/VDZ/NaCl.inp | 9 + G09/Molecules/VDZ/NaCl.out | 1608 +++ G09/Molecules/VDZ/NaCl.xyz | 5 + G09/Molecules/VDZ/O2.inp | 9 + G09/Molecules/VDZ/O2.out | 1230 ++ G09/Molecules/VDZ/O2.xyz | 5 + G09/Molecules/VDZ/OH.inp | 9 + G09/Molecules/VDZ/OH.out | 952 ++ G09/Molecules/VDZ/OH.xyz | 5 + G09/Molecules/VDZ/P2.inp | 9 + G09/Molecules/VDZ/P2.out | 1612 +++ G09/Molecules/VDZ/P2.xyz | 5 + G09/Molecules/VDZ/PH2.inp | 12 + G09/Molecules/VDZ/PH2.out | 1270 ++ G09/Molecules/VDZ/PH2.xyz | 8 + G09/Molecules/VDZ/PH3.inp | 13 + G09/Molecules/VDZ/PH3.out | 1468 +++ G09/Molecules/VDZ/PH3.xyz | 9 + G09/Molecules/VDZ/S2.inp | 9 + G09/Molecules/VDZ/S2.out | 1605 +++ G09/Molecules/VDZ/S2.xyz | 5 + G09/Molecules/VDZ/SO.inp | 9 + G09/Molecules/VDZ/SO.out | 1473 +++ G09/Molecules/VDZ/SO.xyz | 5 + G09/Molecules/VDZ/SO2.inp | 11 + G09/Molecules/VDZ/SO2.out | 2153 ++++ G09/Molecules/VDZ/SO2.xyz | 7 + G09/Molecules/VDZ/Si2.inp | 9 + G09/Molecules/VDZ/Si2.out | 1624 +++ G09/Molecules/VDZ/Si2.xyz | 5 + G09/Molecules/VDZ/Si2H6.inp | 17 + G09/Molecules/VDZ/Si2H6.out | 3455 ++++++ G09/Molecules/VDZ/Si2H6.xyz | 13 + G09/Molecules/VDZ/SiH2_1A1.inp | 12 + G09/Molecules/VDZ/SiH2_1A1.out | 1263 ++ G09/Molecules/VDZ/SiH2_1A1.xyz | 8 + G09/Molecules/VDZ/SiH2_3B1.inp | 12 + G09/Molecules/VDZ/SiH2_3B1.out | 1283 +++ G09/Molecules/VDZ/SiH2_3B1.xyz | 8 + G09/Molecules/VDZ/SiH3.inp | 13 + G09/Molecules/VDZ/SiH3.out | 1480 +++ G09/Molecules/VDZ/SiH3.xyz | 9 + G09/Molecules/VDZ/SiH4.inp | 12 + G09/Molecules/VDZ/SiH4.out | 1670 +++ G09/Molecules/VDZ/SiH4.xyz | 8 + G09/Molecules/VDZ/SiO.inp | 9 + G09/Molecules/VDZ/SiO.out | 1449 +++ G09/Molecules/VDZ/SiO.xyz | 5 + G09/Molecules/VDZ/ccsdt_fc_vdz.template | 4 + G09/Molecules/VDZ/create_ezfio.sh | 8 + G09/Molecules/VDZ/create_input.sh | 17 + G09/Molecules/VDZ/run_g09.sh | 10 + G09/Molecules/VTZ/BeH.inp | 9 + G09/Molecules/VTZ/BeH.out | 1917 ++++ G09/Molecules/VTZ/BeH.xyz | 5 + G09/Molecules/VTZ/C2H2.inp | 14 + G09/Molecules/VTZ/C2H2.out | 5123 +++++++++ G09/Molecules/VTZ/C2H2.xyz | 10 + G09/Molecules/VTZ/C2H4.inp | 15 + G09/Molecules/VTZ/C2H4.out | 8260 +++++++++++++ G09/Molecules/VTZ/C2H4.xyz | 11 + G09/Molecules/VTZ/C2H6.inp | 17 + G09/Molecules/VTZ/C2H6.out | 12040 +++++++++++++++++++ G09/Molecules/VTZ/C2H6.xyz | 13 + G09/Molecules/VTZ/CH.inp | 9 + G09/Molecules/VTZ/CH.out | 1892 +++ G09/Molecules/VTZ/CH.xyz | 5 + G09/Molecules/VTZ/CH2_1A1.inp | 11 + G09/Molecules/VTZ/CH2_1A1.out | 2729 +++++ G09/Molecules/VTZ/CH2_1A1.xyz | 7 + G09/Molecules/VTZ/CH2_3B1.inp | 11 + G09/Molecules/VTZ/CH2_3B1.out | 2755 +++++ G09/Molecules/VTZ/CH2_3B1.xyz | 7 + G09/Molecules/VTZ/CH3.inp | 11 + G09/Molecules/VTZ/CH3.out | 3754 ++++++ G09/Molecules/VTZ/CH3.xyz | 7 + G09/Molecules/VTZ/CH3Cl.inp | 14 + G09/Molecules/VTZ/CH3Cl.out | 7070 ++++++++++++ G09/Molecules/VTZ/CH3Cl.xyz | 10 + G09/Molecules/VTZ/CH3SH.inp | 21 + G09/Molecules/VTZ/CH3SH.out | 8693 ++++++++++++++ G09/Molecules/VTZ/CH3SH.xyz | 17 + G09/Molecules/VTZ/CH4.inp | 12 + G09/Molecules/VTZ/CH4.out | 4957 ++++++++ G09/Molecules/VTZ/CH4.xyz | 8 + G09/Molecules/VTZ/CH4O.inp | 21 + G09/Molecules/VTZ/CH4O.out | 8274 +++++++++++++ G09/Molecules/VTZ/CH4O.xyz | 17 + G09/Molecules/VTZ/CN.inp | 9 + G09/Molecules/VTZ/CN.out | 2910 +++++ G09/Molecules/VTZ/CN.xyz | 5 + G09/Molecules/VTZ/CO.inp | 9 + G09/Molecules/VTZ/CO.out | 2818 +++++ G09/Molecules/VTZ/CO.xyz | 5 + G09/Molecules/VTZ/CO2.inp | 11 + G09/Molecules/VTZ/CO2.out | 5307 +++++++++ G09/Molecules/VTZ/CO2.xyz | 7 + G09/Molecules/VTZ/CS.inp | 9 + G09/Molecules/VTZ/CS.out | 3154 +++++ G09/Molecules/VTZ/CS.xyz | 5 + G09/Molecules/VTZ/Cl2.inp | 9 + G09/Molecules/VTZ/Cl2.out | 3455 ++++++ G09/Molecules/VTZ/Cl2.xyz | 5 + G09/Molecules/VTZ/ClF.inp | 9 + G09/Molecules/VTZ/ClF.out | 3142 +++++ G09/Molecules/VTZ/ClF.xyz | 5 + G09/Molecules/VTZ/ClO.inp | 9 + G09/Molecules/VTZ/ClO.out | 3252 ++++++ G09/Molecules/VTZ/ClO.xyz | 5 + G09/Molecules/VTZ/F2.inp | 9 + G09/Molecules/VTZ/F2.out | 2818 +++++ G09/Molecules/VTZ/F2.xyz | 5 + G09/Molecules/VTZ/H2CO.inp | 13 + G09/Molecules/VTZ/H2CO.out | 5158 +++++++++ G09/Molecules/VTZ/H2CO.xyz | 9 + G09/Molecules/VTZ/H2O.inp | 11 + G09/Molecules/VTZ/H2O.out | 2714 +++++ G09/Molecules/VTZ/H2O.xyz | 7 + G09/Molecules/VTZ/H2O2.inp | 14 + G09/Molecules/VTZ/H2O2.out | 5154 +++++++++ G09/Molecules/VTZ/H2O2.xyz | 10 + G09/Molecules/VTZ/H2S.inp | 12 + G09/Molecules/VTZ/H2S.out | 3018 +++++ G09/Molecules/VTZ/H2S.xyz | 8 + G09/Molecules/VTZ/H3COH.inp | 21 + G09/Molecules/VTZ/H3COH.out | 8274 +++++++++++++ G09/Molecules/VTZ/H3COH.xyz | 17 + G09/Molecules/VTZ/H3CSH.inp | 21 + G09/Molecules/VTZ/H3CSH.out | 8688 ++++++++++++++ G09/Molecules/VTZ/H3CSH.xyz | 17 + G09/Molecules/VTZ/HCN.inp | 12 + G09/Molecules/VTZ/HCN.out | 3870 +++++++ G09/Molecules/VTZ/HCN.xyz | 8 + G09/Molecules/VTZ/HCO.inp | 12 + G09/Molecules/VTZ/HCO.out | 3957 +++++++ G09/Molecules/VTZ/HCO.xyz | 8 + G09/Molecules/VTZ/HCl.inp | 9 + G09/Molecules/VTZ/HCl.out | 2109 ++++ G09/Molecules/VTZ/HCl.xyz | 5 + G09/Molecules/VTZ/HF.inp | 9 + G09/Molecules/VTZ/HF.out | 1863 +++ G09/Molecules/VTZ/HF.xyz | 5 + G09/Molecules/VTZ/HOCl.inp | 12 + G09/Molecules/VTZ/HOCl.out | 4295 +++++++ G09/Molecules/VTZ/HOCl.xyz | 8 + G09/Molecules/VTZ/Li2.inp | 9 + G09/Molecules/VTZ/Li2.out | 2833 +++++ G09/Molecules/VTZ/Li2.xyz | 5 + G09/Molecules/VTZ/LiF.inp | 9 + G09/Molecules/VTZ/LiF.out | 2825 +++++ G09/Molecules/VTZ/LiF.xyz | 5 + G09/Molecules/VTZ/LiH.inp | 9 + G09/Molecules/VTZ/LiH.out | 1875 +++ G09/Molecules/VTZ/LiH.xyz | 5 + G09/Molecules/VTZ/N2.inp | 9 + G09/Molecules/VTZ/N2.out | 2810 +++++ G09/Molecules/VTZ/N2.xyz | 5 + G09/Molecules/VTZ/N2H4.inp | 19 + G09/Molecules/VTZ/N2H4.out | 8262 +++++++++++++ G09/Molecules/VTZ/N2H4.xyz | 15 + G09/Molecules/VTZ/NH.inp | 9 + G09/Molecules/VTZ/NH.out | 1916 ++++ G09/Molecules/VTZ/NH.xyz | 5 + G09/Molecules/VTZ/NH2.inp | 11 + G09/Molecules/VTZ/NH2.out | 2744 +++++ G09/Molecules/VTZ/NH2.xyz | 7 + G09/Molecules/VTZ/NH3.inp | 13 + G09/Molecules/VTZ/NH3.out | 3745 ++++++ G09/Molecules/VTZ/NH3.xyz | 9 + G09/Molecules/VTZ/NO.inp | 9 + G09/Molecules/VTZ/NO.out | 2906 +++++ G09/Molecules/VTZ/NO.xyz | 5 + G09/Molecules/VTZ/Na2.inp | 9 + G09/Molecules/VTZ/Na2.out | 3488 ++++++ G09/Molecules/VTZ/Na2.xyz | 5 + G09/Molecules/VTZ/NaCl.inp | 9 + G09/Molecules/VTZ/NaCl.out | 3465 ++++++ G09/Molecules/VTZ/NaCl.xyz | 5 + G09/Molecules/VTZ/O2.inp | 9 + G09/Molecules/VTZ/O2.out | 2799 +++++ G09/Molecules/VTZ/O2.xyz | 5 + G09/Molecules/VTZ/OH.inp | 9 + G09/Molecules/VTZ/OH.out | 1897 +++ G09/Molecules/VTZ/OH.xyz | 5 + G09/Molecules/VTZ/P2.inp | 9 + G09/Molecules/VTZ/P2.out | 3471 ++++++ G09/Molecules/VTZ/P2.xyz | 5 + G09/Molecules/VTZ/PH2.inp | 12 + G09/Molecules/VTZ/PH2.out | 3027 +++++ G09/Molecules/VTZ/PH2.xyz | 8 + G09/Molecules/VTZ/PH3.inp | 13 + G09/Molecules/VTZ/PH3.out | 4101 +++++++ G09/Molecules/VTZ/PH3.xyz | 9 + G09/Molecules/VTZ/S2.inp | 9 + G09/Molecules/VTZ/S2.out | 3471 ++++++ G09/Molecules/VTZ/S2.xyz | 5 + G09/Molecules/VTZ/SO.inp | 9 + G09/Molecules/VTZ/SO.out | 3211 ++++++ G09/Molecules/VTZ/SO.xyz | 5 + G09/Molecules/VTZ/SO2.inp | 11 + G09/Molecules/VTZ/SO2.out | 5759 ++++++++++ G09/Molecules/VTZ/SO2.xyz | 7 + G09/Molecules/VTZ/Si2.inp | 9 + G09/Molecules/VTZ/Si2.out | 3480 ++++++ G09/Molecules/VTZ/Si2.xyz | 5 + G09/Molecules/VTZ/Si2H6.inp | 17 + G09/Molecules/VTZ/Si2H6.out | 13387 ++++++++++++++++++++++ G09/Molecules/VTZ/Si2H6.xyz | 13 + G09/Molecules/VTZ/SiH2_1A1.inp | 12 + G09/Molecules/VTZ/SiH2_1A1.out | 3017 +++++ G09/Molecules/VTZ/SiH2_1A1.xyz | 8 + G09/Molecules/VTZ/SiH2_3B1.inp | 12 + G09/Molecules/VTZ/SiH2_3B1.out | 3053 +++++ G09/Molecules/VTZ/SiH2_3B1.xyz | 8 + G09/Molecules/VTZ/SiH3.inp | 13 + G09/Molecules/VTZ/SiH3.out | 4130 +++++++ G09/Molecules/VTZ/SiH3.xyz | 9 + G09/Molecules/VTZ/SiH4.inp | 12 + G09/Molecules/VTZ/SiH4.out | 5293 +++++++++ G09/Molecules/VTZ/SiH4.xyz | 8 + G09/Molecules/VTZ/SiO.inp | 9 + G09/Molecules/VTZ/SiO.out | 3175 +++++ G09/Molecules/VTZ/SiO.xyz | 5 + G09/Molecules/VTZ/ccsdt_fc_vtz.template | 4 + G09/Molecules/VTZ/create_ezfio.sh | 8 + G09/Molecules/VTZ/create_input.sh | 17 + G09/Molecules/VTZ/run_g09.sh | 10 + G09/Molecules/VTZ/slurm-41552.out | 0 441 files changed, 359893 insertions(+) create mode 100644 G09/Atoms/VDZ/Be.g09_zmat create mode 100644 G09/Atoms/VDZ/Be.inp create mode 100644 G09/Atoms/VDZ/Be.out create mode 100644 G09/Atoms/VDZ/C.g09_zmat create mode 100644 G09/Atoms/VDZ/C.inp create mode 100644 G09/Atoms/VDZ/C.out create mode 100644 G09/Atoms/VDZ/Cl.g09_zmat create mode 100644 G09/Atoms/VDZ/Cl.inp create mode 100644 G09/Atoms/VDZ/Cl.out create mode 100644 G09/Atoms/VDZ/F.g09_zmat create mode 100644 G09/Atoms/VDZ/F.inp create mode 100644 G09/Atoms/VDZ/F.out create mode 100644 G09/Atoms/VDZ/H.g09_zmat create mode 100644 G09/Atoms/VDZ/H.inp create mode 100644 G09/Atoms/VDZ/H.out create 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G09/Molecules/VTZ/SO2.inp create mode 100644 G09/Molecules/VTZ/SO2.out create mode 100644 G09/Molecules/VTZ/SO2.xyz create mode 100644 G09/Molecules/VTZ/Si2.inp create mode 100644 G09/Molecules/VTZ/Si2.out create mode 100644 G09/Molecules/VTZ/Si2.xyz create mode 100644 G09/Molecules/VTZ/Si2H6.inp create mode 100644 G09/Molecules/VTZ/Si2H6.out create mode 100644 G09/Molecules/VTZ/Si2H6.xyz create mode 100644 G09/Molecules/VTZ/SiH2_1A1.inp create mode 100644 G09/Molecules/VTZ/SiH2_1A1.out create mode 100644 G09/Molecules/VTZ/SiH2_1A1.xyz create mode 100644 G09/Molecules/VTZ/SiH2_3B1.inp create mode 100644 G09/Molecules/VTZ/SiH2_3B1.out create mode 100644 G09/Molecules/VTZ/SiH2_3B1.xyz create mode 100644 G09/Molecules/VTZ/SiH3.inp create mode 100644 G09/Molecules/VTZ/SiH3.out create mode 100644 G09/Molecules/VTZ/SiH3.xyz create mode 100644 G09/Molecules/VTZ/SiH4.inp create mode 100644 G09/Molecules/VTZ/SiH4.out create mode 100644 G09/Molecules/VTZ/SiH4.xyz create mode 100644 G09/Molecules/VTZ/SiO.inp create mode 100644 G09/Molecules/VTZ/SiO.out create mode 100644 G09/Molecules/VTZ/SiO.xyz create mode 100644 G09/Molecules/VTZ/ccsdt_fc_vtz.template create mode 100755 G09/Molecules/VTZ/create_ezfio.sh create mode 100755 G09/Molecules/VTZ/create_input.sh create mode 100755 G09/Molecules/VTZ/run_g09.sh create mode 100644 G09/Molecules/VTZ/slurm-41552.out diff --git a/G09/Atoms/VDZ/Be.g09_zmat b/G09/Atoms/VDZ/Be.g09_zmat new file mode 100644 index 0000000..2f075c2 --- /dev/null +++ b/G09/Atoms/VDZ/Be.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Be diff --git a/G09/Atoms/VDZ/Be.inp b/G09/Atoms/VDZ/Be.inp new file mode 100644 index 0000000..250e4db --- /dev/null +++ b/G09/Atoms/VDZ/Be.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Be + + diff --git a/G09/Atoms/VDZ/Be.out b/G09/Atoms/VDZ/Be.out new file mode 100644 index 0000000..3b0f3a2 --- /dev/null +++ b/G09/Atoms/VDZ/Be.out @@ -0,0 +1,794 @@ + Entering Gaussian System, Link 0=g09 + Input=Be.inp + Output=Be.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1675.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1676. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:18:10 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Be + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 9 + AtmWgt= 9.0121825 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 5.2880000 + NMagM= -1.1779000 + AtZNuc= 4.0000000 + Leave Link 101 at Wed Mar 27 11:18:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Be + Framework group OH[O(Be)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:18:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 22 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.2940000000D+04 0.6808458737D-03 + 0.4412000000D+03 0.5242960077D-02 + 0.1005000000D+03 0.2663953212D-01 + 0.2843000000D+02 0.1001463950D+00 + 0.9169000000D+01 0.2701437812D+00 + 0.3196000000D+01 0.4529540905D+00 + 0.1159000000D+01 0.2973339273D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2940000000D+04 0.5041655189D-05 + 0.1005000000D+03 0.1593778144D-03 + 0.2843000000D+02 -0.1778962862D-02 + 0.9169000000D+01 -0.7234511580D-02 + 0.3196000000D+01 -0.7688272080D-01 + 0.1159000000D+01 -0.1622588292D+00 + 0.1811000000D+00 0.1094969306D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.5890000000D-01 0.1000000000D+01 + Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.3619000000D+01 0.4556067900D-01 + 0.7110000000D+00 0.2650676513D+00 + 0.1951000000D+00 0.8035964108D+00 + Atom Be1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.6018000000D-01 0.1000000000D+01 + Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.2380000000D+00 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:18:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 14 RedAO= T EigKep= 5.16D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 11:18:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:18:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.5112542818597 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) + (EG) (T2G) (T2G) (T2G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Wed Mar 27 11:18:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.5707900481156 + DIIS: error= 2.70D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5707900481156 IErMin= 1 ErrMin= 2.70D-02 + ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 3.06D-03 + IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.379 Goal= None Shift= 0.000 + GapD= 0.379 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.97D-03 MaxDP=2.68D-02 OVMax= 1.35D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.5715239008049 Delta-E= -0.000733852689 Rises=F Damp=T + DIIS: error= 1.44D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5715239008049 IErMin= 2 ErrMin= 1.44D-02 + ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-04 BMatP= 3.06D-03 + IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 + Coeff-Com: -0.114D+01 0.214D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.974D+00 0.197D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=2.54D-03 MaxDP=1.90D-02 DE=-7.34D-04 OVMax= 2.92D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -14.5723367895134 Delta-E= -0.000812888708 Rises=F Damp=F + DIIS: error= 1.92D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5723367895134 IErMin= 3 ErrMin= 1.92D-04 + ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 8.68D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 + Coeff-Com: 0.458D+00-0.874D+00 0.142D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.457D+00-0.873D+00 0.142D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=1.76D-04 MaxDP=1.79D-03 DE=-8.13D-04 OVMax= 9.38D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -14.5723376309520 Delta-E= -0.000000841439 Rises=F Damp=F + DIIS: error= 8.78D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5723376309520 IErMin= 4 ErrMin= 8.78D-07 + ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 2.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-02 0.320D-02-0.499D-02 0.100D+01 + Coeff: -0.164D-02 0.320D-02-0.499D-02 0.100D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=1.76D-07 MaxDP=1.38D-06 DE=-8.41D-07 OVMax= 7.21D-07 + + Cycle 5 Pass 1 IDiag 1: + E= -14.5723376309538 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.02D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5723376309538 IErMin= 5 ErrMin= 3.02D-09 + ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-17 BMatP= 3.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-4.99D-25 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.805D-09 0.171D-05 0.378D-02 0.996D+00 + Coeff: -0.805D-09 0.171D-05 0.378D-02 0.996D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=4.16D-10 MaxDP=2.58D-09 DE=-1.79D-12 OVMax= 1.33D-09 + + SCF Done: E(ROHF) = -14.5723376310 A.U. after 5 cycles + NFock= 5 Conv=0.42D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.457235358115D+01 PE=-3.363429942929D+01 EE= 4.489608217189D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 11:18:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.45D-04 + Largest core mixing into a valence orbital is 2.09D-04 + Largest valence mixing into a core orbital is 3.45D-04 + Largest core mixing into a valence orbital is 2.09D-04 + Range of M.O.s used for correlation: 2 14 + NBasis= 14 NAE= 2 NBE= 2 NFC= 1 NFV= 0 + NROrb= 13 NOA= 1 NOB= 1 NVA= 12 NVB= 12 + Singles contribution to E2= -0.6140806557D-26 + Leave Link 801 at Wed Mar 27 11:18:14 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33387578 + LASXX= 126 LTotXX= 126 LenRXX= 126 + LTotAB= 187 MaxLAS= 1560 LenRXY= 1560 + NonZer= 1833 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 722582 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33387578 + LASXX= 126 LTotXX= 126 LenRXX= 126 + LTotAB= 156 MaxLAS= 1560 LenRXY= 1560 + NonZer= 1833 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 722582 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2722462307D-01 E2= -0.2561340152D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1013520904D+01 + E2 = -0.2561340152D-01 EUMP2 = -0.14597951032475D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14572337631D+02 E(PMP2)= -0.14597951032D+02 + Leave Link 804 at Wed Mar 27 11:18:14 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.10834306D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.0035978D-03 conv= 1.00D-05. + RLE energy= -0.0249345673 + E3= -0.10136990D-01 EROMP3= -0.14608088023D+02 + E4(SDQ)= -0.45944669D-02 ROMP4(SDQ)= -0.14612682490D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.24916086E-01 E(Corr)= -14.597253717 + NORM(A)= 0.10127609D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.1496027D-02 conv= 1.00D-05. + RLE energy= -0.0253723786 + DE(Corr)= -0.34785162E-01 E(CORR)= -14.607122793 Delta=-9.87D-03 + NORM(A)= 0.10132672D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.9860568D-02 conv= 1.00D-05. + RLE energy= -0.0348501198 + DE(Corr)= -0.34989189E-01 E(CORR)= -14.607326820 Delta=-2.04D-04 + NORM(A)= 0.10283134D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.1103919D-02 conv= 1.00D-05. + RLE energy= -0.0363308932 + DE(Corr)= -0.39837142E-01 E(CORR)= -14.612174773 Delta=-4.85D-03 + NORM(A)= 0.10312209D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.5117872D-02 conv= 1.00D-05. + RLE energy= -0.0427180354 + DE(Corr)= -0.40552666E-01 E(CORR)= -14.612890297 Delta=-7.16D-04 + NORM(A)= 0.10457187D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.7029249D-03 conv= 1.00D-05. + RLE energy= -0.0448209704 + DE(Corr)= -0.43664985E-01 E(CORR)= -14.616002616 Delta=-3.11D-03 + NORM(A)= 0.10510989D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5350377D-03 conv= 1.00D-05. + RLE energy= -0.0422779535 + DE(Corr)= -0.44664466E-01 E(CORR)= -14.617002097 Delta=-9.99D-04 + NORM(A)= 0.10442624D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0586299D-02 conv= 1.00D-05. + RLE energy= -0.0445635286 + DE(Corr)= -0.43390162E-01 E(CORR)= -14.615727793 Delta= 1.27D-03 + NORM(A)= 0.10503738D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.7946033D-04 conv= 1.00D-05. + RLE energy= -0.0444998472 + DE(Corr)= -0.44534023E-01 E(CORR)= -14.616871654 Delta=-1.14D-03 + NORM(A)= 0.10501985D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4302806D-05 conv= 1.00D-05. + RLE energy= -0.0445053627 + DE(Corr)= -0.44502439E-01 E(CORR)= -14.616840070 Delta= 3.16D-05 + NORM(A)= 0.10502136D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8357372D-06 conv= 1.00D-05. + RLE energy= -0.0445048614 + DE(Corr)= -0.44505149E-01 E(CORR)= -14.616842780 Delta=-2.71D-06 + NORM(A)= 0.10502123D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.6430208D-07 conv= 1.00D-05. + RLE energy= -0.0445049656 + DE(Corr)= -0.44504915E-01 E(CORR)= -14.616842546 Delta= 2.34D-07 + NORM(A)= 0.10502126D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4312795D-08 conv= 1.00D-05. + RLE energy= -0.0445049624 + DE(Corr)= -0.44504964E-01 E(CORR)= -14.616842595 Delta=-4.91D-08 + NORM(A)= 0.10502126D+01 + CI/CC converged in 13 iterations to DelEn=-4.91D-08 Conv= 1.00D-07 ErrA1= 1.43D-08 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 3 3 -0.149769D+00 + ABAB 2 2 4 4 -0.149769D+00 + ABAB 2 2 5 5 -0.149769D+00 + Largest amplitude= 1.50D-01 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.14616842595D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:18:22 2019, MaxMem= 33554432 cpu: 2.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -4.73233 -0.30904 + Alpha virt. eigenvalues -- 0.05826 0.05826 0.05826 0.29882 0.35018 + Alpha virt. eigenvalues -- 0.35018 0.35018 0.65077 0.65077 0.65077 + Alpha virt. eigenvalues -- 0.65077 0.65077 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -4.73233 -0.30904 0.05826 0.05826 0.05826 + 1 1 Be 1S 0.99867 -0.18425 0.00000 0.00000 0.00000 + 2 2S 0.01150 0.48473 0.00000 0.00000 0.00000 + 3 3S -0.00376 0.58012 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.29959 + 5 4PY 0.00000 0.00000 0.00000 0.29959 0.00000 + 6 4PZ 0.00000 0.00000 0.29959 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.79332 + 8 5PY 0.00000 0.00000 0.00000 0.79332 0.00000 + 9 5PZ 0.00000 0.00000 0.79332 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V + Eigenvalues -- 0.29882 0.35018 0.35018 0.35018 0.65077 + 1 1 Be 1S -0.01066 0.00000 0.00000 0.00000 0.00000 + 2 2S 1.67035 0.00000 0.00000 0.00000 0.00000 + 3 3S -1.63956 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 1.20285 0.00000 + 5 4PY 0.00000 0.00000 1.20285 0.00000 0.00000 + 6 4PZ 0.00000 1.20285 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 -0.95249 0.00000 + 8 5PY 0.00000 0.00000 -0.95249 0.00000 0.00000 + 9 5PZ 0.00000 -0.95249 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.90825 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.41843 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 0.65077 0.65077 0.65077 0.65077 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.41843 + 11 6D+1 0.00000 1.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 1.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.90825 + 14 6D-2 1.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.03129 + 2 2S -0.07783 0.23510 + 3 3S -0.11063 0.28116 0.33655 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.03129 + 2 2S -0.07783 0.23510 + 3 3S -0.11063 0.28116 0.33655 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 2.06259 + 2 2S -0.02593 0.47020 + 3 3S -0.03676 0.45975 0.67310 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.99990 0.99995 0.99995 0.00000 + 2 2S 0.90402 0.45201 0.45201 0.00000 + 3 3S 1.09609 0.54804 0.54804 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Be 4.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Be 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 0.000000 + Electronic spatial extent (au): = 17.2270 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.7236 YY= -7.7236 ZZ= -7.7236 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.7173 YYYY= -19.7173 ZZZZ= -19.7173 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.5724 XXZZ= -6.5724 YYZZ= -6.5724 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.363429943206D+01 KE= 1.457235358115D+01 + Symmetry AG KE= 1.457235358115D+01 + Symmetry B1G KE= 4.179930685881D-62 + Symmetry B2G KE= 3.506663407802D-62 + Symmetry B3G KE= 3.974930246432D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -4.732326 6.785457 + 2 (A1G)--O -0.309039 0.500720 + 3 (T1U)--V 0.058259 0.223515 + 4 (T1U)--V 0.058259 0.223515 + 5 (T1U)--V 0.058259 0.223515 + 6 (A1G)--V 0.298823 0.632947 + 7 (T1U)--V 0.350180 0.833194 + 8 (T1U)--V 0.350180 0.833194 + 9 (T1U)--V 0.350180 0.833194 + 10 (EG)--V 0.650773 0.833000 + 11 (T2G)--V 0.650773 0.833000 + 12 (T2G)--V 0.650773 0.833000 + 13 (T2G)--V 0.650773 0.833000 + 14 (EG)--V 0.650773 0.833000 + Total kinetic energy from orbitals= 1.457235358115D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:18:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Be\\Version=ES64L-G09Re + vD.01\State=1-A1G\HF=-14.5723376\MP2=-14.597951\MP3=-14.608088\PUHF=-1 + 4.5723376\PMP2-0=-14.597951\MP4SDQ=-14.6126825\CCSD=-14.6168426\CCSD(T + )=-14.6168426\RMSD=4.164e-10\PG=OH [O(Be1)]\\@ + + + THE LARGE PRINT GIVETH, + AND THE SMALL PRINT TAKETH AWAY. + + -- TOM WAITS + Job cpu time: 0 days 0 hours 0 minutes 4.4 seconds. + File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:18:23 2019. diff --git a/G09/Atoms/VDZ/C.g09_zmat b/G09/Atoms/VDZ/C.g09_zmat new file mode 100644 index 0000000..0094d54 --- /dev/null +++ b/G09/Atoms/VDZ/C.g09_zmat @@ -0,0 +1,2 @@ +0,3 +C diff --git a/G09/Atoms/VDZ/C.inp b/G09/Atoms/VDZ/C.inp new file mode 100644 index 0000000..546a7a1 --- /dev/null +++ b/G09/Atoms/VDZ/C.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +C + + diff --git a/G09/Atoms/VDZ/C.out b/G09/Atoms/VDZ/C.out new file mode 100644 index 0000000..405a011 --- /dev/null +++ b/G09/Atoms/VDZ/C.out @@ -0,0 +1,853 @@ + Entering Gaussian System, Link 0=g09 + Input=C.inp + Output=C.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1677.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1678. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:18:23 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 12 + AtmWgt= 12.0000000 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 6.0000000 + Leave Link 101 at Wed Mar 27 11:18:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry C(3) + Framework group OH[O(C)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:18:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 22 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions + 4 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:18:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 14 RedAO= T EigKep= 5.63D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 11:18:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:18:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.52D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -37.5235082275541 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) + (T2G) (T2G) + Leave Link 401 at Wed Mar 27 11:18:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -37.6788169347414 + DIIS: error= 4.77D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -37.6788169347414 IErMin= 1 ErrMin= 4.77D-02 + ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02 + IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.152 Goal= None Shift= 0.000 + GapD= 0.152 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.51D-03 MaxDP=4.65D-02 OVMax= 1.34D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6805000852791 Delta-E= -0.001683150538 Rises=F Damp=T + DIIS: error= 2.35D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -37.6805000852791 IErMin= 2 ErrMin= 2.35D-02 + ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 1.12D-02 + IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01 + Coeff-Com: -0.768D+00 0.177D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.587D+00 0.159D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.21D-03 MaxDP=7.72D-03 DE=-1.68D-03 OVMax= 3.51D-03 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6821944452183 Delta-E= -0.001694359939 Rises=F Damp=F + DIIS: error= 4.83D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -37.6821944452183 IErMin= 3 ErrMin= 4.83D-03 + ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.49D-03 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02 + Coeff-Com: -0.358D+00 0.686D+00 0.672D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.341D+00 0.653D+00 0.688D+00 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=8.59D-04 MaxDP=9.00D-03 DE=-1.69D-03 OVMax= 9.41D-04 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6823847967889 Delta-E= -0.000190351571 Rises=F Damp=F + DIIS: error= 1.81D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03 + ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.97D-04 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 + Coeff-Com: -0.581D+00 0.110D+01 0.144D+01-0.959D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.571D+00 0.108D+01 0.142D+01-0.924D+00 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=3.53D-04 MaxDP=3.74D-03 DE=-1.90D-04 OVMax= 2.77D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6823294033798 Delta-E= 0.000055393409 Rises=F Damp=F + DIIS: error= 2.99D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03 + ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-05 BMatP= 2.62D-05 + IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=9.52D-04 MaxDP=9.96D-03 DE= 5.54D-05 OVMax= 1.18D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6824177958124 Delta-E= -0.000088392433 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -37.6824177958124 IErMin= 6 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-08 BMatP= 2.62D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01 + Coeff: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=2.68D-05 MaxDP=2.81D-04 DE=-8.84D-05 OVMax= 3.23D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6824178810880 Delta-E= -0.000000085276 Rises=F Damp=F + DIIS: error= 6.18D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -37.6824178810880 IErMin= 7 ErrMin= 6.18D-06 + ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 6.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01 + Coeff-Com: 0.106D+01 + Coeff: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01 + Coeff: 0.106D+01 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.72D-06 MaxDP=1.81D-05 DE=-8.53D-08 OVMax= 2.03D-06 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6824178814615 Delta-E= -0.000000000373 Rises=F Damp=F + DIIS: error= 5.97D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -37.6824178814615 IErMin= 8 ErrMin= 5.97D-07 + ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 3.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02 + Coeff-Com: -0.104D+00 0.110D+01 + Coeff: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02 + Coeff: -0.104D+00 0.110D+01 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=1.95D-06 DE=-3.73D-10 OVMax= 2.23D-07 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6824178814650 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 6.05D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -37.6824178814650 IErMin= 9 ErrMin= 6.05D-09 + ErrMax= 6.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-16 BMatP= 2.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 0.00 CofMax= 10.00 Det=-2.40D-28 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-7.77D-23 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 0.00 CofMax= 10.00 Det=-8.27D-23 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00 + Coeff: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.87D-09 MaxDP=1.96D-08 DE=-3.52D-12 OVMax= 2.25D-09 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -37.6824178815 A.U. after 9 cycles + NFock= 9 Conv=0.19D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.768242066609D+01 PE=-8.812950701280D+01 EE= 1.276466846525D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 11:18:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.52D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.09D-04 + Largest core mixing into a valence orbital is 4.33D-05 + Largest valence mixing into a core orbital is 1.90D-04 + Largest core mixing into a valence orbital is 1.24D-04 + Range of M.O.s used for correlation: 2 14 + NBasis= 14 NAE= 4 NBE= 2 NFC= 1 NFV= 0 + NROrb= 13 NOA= 3 NOB= 1 NVA= 10 NVB= 12 + Singles contribution to E2= -0.2826397644D-02 + Leave Link 801 at Wed Mar 27 11:18:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 3 LenV= 33387606 + LASXX= 326 LTotXX= 326 LenRXX= 326 + LTotAB= 470 MaxLAS= 4680 LenRXY= 4680 + NonZer= 5499 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 725902 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33387606 + LASXX= 126 LTotXX= 126 LenRXX= 1560 + LTotAB= 113 MaxLAS= 1560 LenRXY= 113 + NonZer= 1833 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 722569 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3493668254D-02 E2= -0.9475761797D-02 + alpha-beta T2 = 0.1805713764D-01 E2= -0.4322584956D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1011447164D+01 + E2 = -0.5552800900D-01 EUMP2 = -0.37737945890469D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.37682417881D+02 E(PMP2)= -0.37737945890D+02 + Leave Link 804 at Wed Mar 27 11:18:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + MP4(R+Q)= 0.16634287D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.8661680D-03 conv= 1.00D-05. + RLE energy= -0.0545111992 + E3= -0.15596143D-01 EROMP3= -0.37753542033D+02 + E4(SDQ)= -0.41388599D-02 ROMP4(SDQ)= -0.37757680893D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.54490572E-01 E(Corr)= -37.736908454 + NORM(A)= 0.10109880D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 9.9544661D-02 conv= 1.00D-05. + RLE energy= -0.0554843881 + DE(Corr)= -0.69778896E-01 E(CORR)= -37.752196778 Delta=-1.53D-02 + NORM(A)= 0.10114096D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 9.5302171D-02 conv= 1.00D-05. + RLE energy= -0.0637102690 + DE(Corr)= -0.70063583E-01 E(CORR)= -37.752481465 Delta=-2.85D-04 + NORM(A)= 0.10156851D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 5.9080002D-02 conv= 1.00D-05. + RLE energy= -0.0709432685 + DE(Corr)= -0.72742507E-01 E(CORR)= -37.755160388 Delta=-2.68D-03 + NORM(A)= 0.10203034D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 2.6955864D-02 conv= 1.00D-05. + RLE energy= -0.0794143663 + DE(Corr)= -0.75069426E-01 E(CORR)= -37.757487307 Delta=-2.33D-03 + NORM(A)= 0.10265991D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.1151265D-02 conv= 1.00D-05. + RLE energy= -0.0768732804 + DE(Corr)= -0.77718158E-01 E(CORR)= -37.760136040 Delta=-2.65D-03 + NORM(A)= 0.10245704D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 3.7513555D-04 conv= 1.00D-05. + RLE energy= -0.0769392020 + DE(Corr)= -0.76916520E-01 E(CORR)= -37.759334401 Delta= 8.02D-04 + NORM(A)= 0.10246399D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 3.8187944D-05 conv= 1.00D-05. + RLE energy= -0.0769468914 + DE(Corr)= -0.76944329E-01 E(CORR)= -37.759362210 Delta=-2.78D-05 + NORM(A)= 0.10246467D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 4.7066666D-06 conv= 1.00D-05. + RLE energy= -0.0769471184 + DE(Corr)= -0.76946970E-01 E(CORR)= -37.759364851 Delta=-2.64D-06 + NORM(A)= 0.10246472D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 8.7125509D-07 conv= 1.00D-05. + RLE energy= -0.0769471960 + DE(Corr)= -0.76947159E-01 E(CORR)= -37.759365040 Delta=-1.89D-07 + NORM(A)= 0.10246473D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.4748395D-07 conv= 1.00D-05. + RLE energy= -0.0769471734 + DE(Corr)= -0.76947186E-01 E(CORR)= -37.759365067 Delta=-2.69D-08 + NORM(A)= 0.10246473D+01 + CI/CC converged in 11 iterations to DelEn=-2.69D-08 Conv= 1.00D-07 ErrA1= 1.47D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 5 3 -0.123397D+00 + Largest amplitude= 1.23D-01 + Time for triples= 0.29 seconds. + T4(CCSD)= -0.95057434D-03 + T5(CCSD)= -0.86857622D-05 + CCSD(T)= -0.37760324327D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:18:30 2019, MaxMem= 33554432 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) + Virtual (?A) (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) + (EG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022 + Alpha virt. eigenvalues -- 0.03718 0.63520 0.63520 0.71549 0.72115 + Alpha virt. eigenvalues -- 1.33549 1.33549 1.36099 1.36099 1.36985 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O V + Eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022 0.03718 + 1 1 C 1S 0.99782 -0.21529 0.00000 0.00000 0.00000 + 2 2S 0.01345 0.49527 0.00000 0.00000 0.00000 + 3 3S -0.00363 0.58049 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.46364 + 5 4PY 0.00000 0.00000 0.00000 0.66883 0.00000 + 6 4PZ 0.00000 0.00000 0.66883 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.67348 + 8 5PY 0.00000 0.00000 0.00000 0.46883 0.00000 + 9 5PZ 0.00000 0.00000 0.46883 0.00000 0.00000 + 10 6D 0 0.00022 0.00126 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 -0.00038 -0.00218 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V (A1G)--V (EG)--V + Eigenvalues -- 0.63520 0.63520 0.71549 0.72115 1.33549 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.05505 0.00000 + 2 2S 0.00000 0.00000 0.00000 1.60278 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.56450 0.00000 + 4 4PX 0.00000 0.00000 1.08500 0.00000 0.00000 + 5 4PY 0.00000 -0.97203 0.00000 0.00000 0.00000 + 6 4PZ -0.97203 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 -0.96882 0.00000 0.00000 + 8 5PY 0.00000 1.08277 0.00000 0.00000 0.00000 + 9 5PZ 1.08277 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00266 0.86603 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 -0.00461 0.50000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 1.33549 1.36099 1.36099 1.36985 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.00040 + 2 2S 0.00000 0.00000 0.00000 0.00978 + 3 3S 0.00000 0.00000 0.00000 -0.00687 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 -0.49999 + 11 6D+1 0.00000 0.00000 1.00000 0.00000 + 12 6D-1 1.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.86601 + 14 6D-2 0.00000 1.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.04200 + 2 2S -0.09320 0.24547 + 3 3S -0.12860 0.28745 0.33698 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31357 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.44734 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.21980 + 9 5PZ 0.31357 0.00000 0.00000 0.21980 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.04200 + 2 2S -0.09320 0.24547 + 3 3S -0.12860 0.28745 0.33698 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.08400 + 2 2S -0.03843 0.49094 + 3 3S -0.04619 0.46016 0.67397 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.16643 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.44734 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.21980 + 9 5PZ 0.16643 0.00000 0.00000 0.21980 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99938 0.99969 0.99969 0.00000 + 2 2S 0.91267 0.45634 0.45634 0.00000 + 3 3S 1.08794 0.54397 0.54397 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.61377 0.61377 0.00000 0.61377 + 6 4PZ 0.61377 0.61377 0.00000 0.61377 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.38623 0.38623 0.00000 0.38623 + 9 5PZ 0.38623 0.38623 0.00000 0.38623 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00001 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 C 6.000000 + Atomic-Atomic Spin Densities. + 1 + 1 C 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 2.000000 + Electronic spatial extent (au): = 13.5786 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.7627 YY= -6.7505 ZZ= -6.7505 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3252 YY= -0.6626 ZZ= -0.6626 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.4388 YYYY= -8.1208 ZZZZ= -8.1208 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.0933 XXZZ= -2.0933 YYZZ= -2.7069 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.812950706863D+01 KE= 3.768242066609D+01 + Symmetry AG KE= 3.518100849965D+01 + Symmetry B1G KE= 1.411052312687D-37 + Symmetry B2G KE= 1.411052312687D-37 + Symmetry B3G KE=-7.389769023305D-54 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 1.250706083221D+00 + Symmetry B2U KE= 1.250706083221D+00 + Symmetry B3U KE= 4.689396708865D-33 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.346109 16.059047 + 2 (A1G)--O -0.819058 1.531457 + 3 O -0.430223 1.250706 + 4 O -0.430223 1.250706 + 5 V 0.037182 0.836963 + 6 V 0.635204 1.806554 + 7 V 0.635204 1.806554 + 8 V 0.715486 2.220298 + 9 (A1G)--V 0.721145 1.966023 + 10 (EG)--V 1.335493 1.925000 + 11 (T2G)--V 1.335493 1.925000 + 12 (T2G)--V 1.360995 1.925000 + 13 (T2G)--V 1.360995 1.925000 + 14 (EG)--V 1.369846 1.925013 + Total kinetic energy from orbitals= 4.018383283254D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.283681 0.641840 0.641840 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.2837 -172.258 -61.466 -57.459 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.6418 86.129 30.733 28.729 0.0000 1.0000 0.0000 + Bcc 0.6418 86.129 30.733 28.729 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:18:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1(3)\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\C\\Version=ES64L-G09R + evD.01\HF=-37.6824179\MP2=-37.7379459\MP3=-37.753542\PUHF=-37.6824179\ + PMP2-0=-37.7379459\MP4SDQ=-37.7576809\CCSD=-37.7593651\CCSD(T)=-37.760 + 3243\RMSD=1.869e-09\PG=OH [O(C1)]\\@ + + + IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE + FROM A WHOLLY DISINTERESTED VIEWPOINT. + EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE + A DISTINCTIVE WAY OF VIEWING NATURE. + + -- JOHN LOSEE + Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. + File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:18:31 2019. diff --git a/G09/Atoms/VDZ/Cl.g09_zmat b/G09/Atoms/VDZ/Cl.g09_zmat new file mode 100644 index 0000000..7d2160b --- /dev/null +++ b/G09/Atoms/VDZ/Cl.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Cl diff --git a/G09/Atoms/VDZ/Cl.inp b/G09/Atoms/VDZ/Cl.inp new file mode 100644 index 0000000..0abb2cf --- /dev/null +++ b/G09/Atoms/VDZ/Cl.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +Cl + + diff --git a/G09/Atoms/VDZ/Cl.out b/G09/Atoms/VDZ/Cl.out new file mode 100644 index 0000000..089d664 --- /dev/null +++ b/G09/Atoms/VDZ/Cl.out @@ -0,0 +1,898 @@ + Entering Gaussian System, Link 0=g09 + Input=Cl.inp + Output=Cl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1679.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1680. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:18:31 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 35 + AtmWgt= 34.9688527 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -8.1650000 + NMagM= 0.8218740 + AtZNuc= 17.0000000 + Leave Link 101 at Wed Mar 27 11:18:31 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Cl(2) + Framework group OH[O(Cl)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:18:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.6000000000D+00 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:18:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 18 RedAO= T EigKep= 4.02D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -458.949615759758 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) + (EG) + Leave Link 401 at Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -459.459919593871 + DIIS: error= 6.50D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -459.459919593871 IErMin= 1 ErrMin= 6.50D-02 + ErrMax= 6.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-02 BMatP= 3.54D-02 + IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.915 Goal= None Shift= 0.000 + GapD= 0.915 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.46D-03 MaxDP=4.63D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.467057548411 Delta-E= -0.007137954540 Rises=F Damp=F + DIIS: error= 3.16D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -459.467057548411 IErMin= 2 ErrMin= 3.16D-03 + ErrMax= 3.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 3.54D-02 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02 + Coeff-Com: 0.119D-01 0.988D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.115D-01 0.989D+00 + Gap= 0.912 Goal= None Shift= 0.000 + RMSDP=9.87D-04 MaxDP=8.07D-03 DE=-7.14D-03 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.467173364501 Delta-E= -0.000115816090 Rises=F Damp=F + DIIS: error= 7.99D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -459.467173364501 IErMin= 3 ErrMin= 7.99D-04 + ErrMax= 7.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.18D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.99D-03 + Coeff-Com: -0.557D-02 0.169D+00 0.836D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.553D-02 0.168D+00 0.838D+00 + Gap= 0.913 Goal= None Shift= 0.000 + RMSDP=2.03D-04 MaxDP=2.95D-03 DE=-1.16D-04 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.467180408063 Delta-E= -0.000007043562 Rises=F Damp=F + DIIS: error= 4.89D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -459.467180408063 IErMin= 4 ErrMin= 4.89D-05 + ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 8.32D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.510D-03-0.245D-01-0.828D-01 0.111D+01 + Coeff: 0.510D-03-0.245D-01-0.828D-01 0.111D+01 + Gap= 0.913 Goal= None Shift= 0.000 + RMSDP=1.54D-05 MaxDP=1.49D-04 DE=-7.04D-06 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.467180438236 Delta-E= -0.000000030173 Rises=F Damp=F + DIIS: error= 2.75D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -459.467180438236 IErMin= 5 ErrMin= 2.75D-06 + ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-11 BMatP= 2.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01 + Coeff: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01 + Gap= 0.913 Goal= None Shift= 0.000 + RMSDP=8.83D-07 MaxDP=1.31D-05 DE=-3.02D-08 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.467180438319 Delta-E= -0.000000000083 Rises=F Damp=F + DIIS: error= 8.06D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -459.467180438319 IErMin= 6 ErrMin= 8.06D-08 + ErrMax= 8.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-14 BMatP= 7.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01 + Coeff: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01 + Gap= 0.913 Goal= None Shift= 0.000 + RMSDP=9.69D-09 MaxDP=1.05D-07 DE=-8.32D-11 OVMax= 0.00D+00 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -459.467180438 A.U. after 6 cycles + NFock= 6 Conv=0.97D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.594684274311D+02 PE=-1.094374689818D+03 EE= 1.754390819487D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.73D-04 + Largest core mixing into a valence orbital is 1.59D-04 + Largest valence mixing into a core orbital is 3.02D-04 + Largest core mixing into a valence orbital is 1.88D-04 + Range of M.O.s used for correlation: 6 18 + NBasis= 18 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 13 NOA= 4 NOB= 3 NVA= 9 NVB= 10 + Singles contribution to E2= -0.2750198151D-02 + Leave Link 801 at Wed Mar 27 11:18:33 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33375241 + LASXX= 405 LTotXX= 405 LenRXX= 405 + LTotAB= 598 MaxLAS= 9880 LenRXY= 9880 + NonZer= 11128 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 731181 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33375241 + LASXX= 326 LTotXX= 326 LenRXX= 7410 + LTotAB= 232 MaxLAS= 7410 LenRXY= 232 + NonZer= 8346 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 728538 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6566019181D-02 E2= -0.1877678173D-01 + alpha-beta T2 = 0.2944754151D-01 E2= -0.8381240166D-01 + beta-beta T2 = 0.3238077737D-02 E2= -0.9029462855D-02 + ANorm= 0.1020112916D+01 + E2 = -0.1143688444D+00 EUMP2 = -0.45958154928271D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.45946718044D+03 E(PMP2)= -0.45958154928D+03 + Leave Link 804 at Wed Mar 27 11:18:33 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.16703015D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3393251D-02 conv= 1.00D-05. + RLE energy= -0.1126666349 + E3= -0.14975513D-01 EROMP3= -0.45959652480D+03 + E4(SDQ)= -0.10550089D-02 ROMP4(SDQ)= -0.45959757980D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11263983 E(Corr)= -459.57982026 + NORM(A)= 0.10195013D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.1821939D-01 conv= 1.00D-05. + RLE energy= -0.1145400870 + DE(Corr)= -0.12739241 E(CORR)= -459.59457285 Delta=-1.48D-02 + NORM(A)= 0.10201518D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0625774D-01 conv= 1.00D-05. + RLE energy= -0.1238707101 + DE(Corr)= -0.12768214 E(CORR)= -459.59486257 Delta=-2.90D-04 + NORM(A)= 0.10237078D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.4141640D-02 conv= 1.00D-05. + RLE energy= -0.1290835494 + DE(Corr)= -0.12932699 E(CORR)= -459.59650743 Delta=-1.64D-03 + NORM(A)= 0.10259199D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.3011481D-03 conv= 1.00D-05. + RLE energy= -0.1312124485 + DE(Corr)= -0.13022619 E(CORR)= -459.59740663 Delta=-8.99D-04 + NORM(A)= 0.10268683D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.9998765D-03 conv= 1.00D-05. + RLE energy= -0.1304611023 + DE(Corr)= -0.13059023 E(CORR)= -459.59777066 Delta=-3.64D-04 + NORM(A)= 0.10265311D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.1481774D-05 conv= 1.00D-05. + RLE energy= -0.1304630656 + DE(Corr)= -0.13046175 E(CORR)= -459.59764218 Delta= 1.28D-04 + NORM(A)= 0.10265323D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0318563D-05 conv= 1.00D-05. + RLE energy= -0.1304622719 + DE(Corr)= -0.13046247 E(CORR)= -459.59764291 Delta=-7.23D-07 + NORM(A)= 0.10265319D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.1250280D-06 conv= 1.00D-05. + RLE energy= -0.1304622722 + DE(Corr)= -0.13046227 E(CORR)= -459.59764271 Delta= 1.98D-07 + NORM(A)= 0.10265320D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.6595323D-07 conv= 1.00D-05. + RLE energy= -0.1304622781 + DE(Corr)= -0.13046228 E(CORR)= -459.59764271 Delta=-4.16D-09 + NORM(A)= 0.10265320D+01 + CI/CC converged in 10 iterations to DelEn=-4.16D-09 Conv= 1.00D-07 ErrA1= 2.66D-07 Conv= 1.00D-05 + Largest amplitude= 5.04D-02 + Time for triples= 2.58 seconds. + T4(CCSD)= -0.11860024D-02 + T5(CCSD)= -0.21431022D-04 + CCSD(T)= -0.45959885015D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:18:45 2019, MaxMem= 33554432 cpu: 6.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832 + Alpha occ. eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267 + Alpha virt. eigenvalues -- 0.69004 0.73251 0.73251 0.78251 0.88953 + Alpha virt. eigenvalues -- 0.90586 0.90586 0.95472 0.95472 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832 + 1 1 Cl 1S 1.00143 -0.27932 0.00000 0.00000 0.00000 + 2 2S -0.00501 1.03648 0.00000 0.00000 0.00000 + 3 3S 0.00075 0.03397 0.00000 0.00000 0.00000 + 4 4S -0.00039 -0.00934 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.99984 0.00000 + 6 5PY 0.00000 0.00000 0.99984 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99883 + 8 6PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 9 6PY 0.00000 0.00000 0.00009 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00324 + 11 7PX 0.00000 0.00000 0.00000 0.00140 0.00000 + 12 7PY 0.00000 0.00000 0.00140 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00075 + 14 8D 0 0.00001 0.00014 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O O O O V + Eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267 0.69004 + 1 1 Cl 1S 0.08467 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.30435 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.51587 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.56239 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.26927 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.26927 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.27799 0.29538 + 8 6PX 0.00000 0.65912 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.65912 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.68526 -1.18356 + 11 7PX 0.00000 0.48843 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.48843 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.46207 1.20573 + 14 8D 0 -0.00214 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.73251 0.73251 0.78251 0.88953 0.90586 + 1 1 Cl 1S 0.00000 0.00000 -0.11957 -0.00272 0.00000 + 2 2S 0.00000 0.00000 -0.23198 -0.00648 0.00000 + 3 3S 0.00000 0.00000 -1.83819 -0.04399 0.00000 + 4 4S 0.00000 0.00000 1.88817 0.04751 0.00000 + 5 5PX 0.00000 -0.29998 0.00000 0.00000 0.00000 + 6 5PY -0.29998 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 1.19832 0.00000 0.00000 0.00000 + 9 6PY 1.19832 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -1.19530 0.00000 0.00000 0.00000 + 12 7PY -1.19530 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.02452 0.99970 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.90586 0.95472 0.95472 + 1 1 Cl 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 1.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 1.00000 + 18 8D-2 0.00000 1.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08806 + 2 2S -0.32030 1.16694 + 3 3S 0.03495 -0.12180 0.26727 + 4 4S 0.04983 -0.18084 0.28980 0.31637 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17739 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13012 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00021 0.00079 -0.00110 -0.00120 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.07219 + 7 5PZ 0.00000 1.07493 + 8 6PX 0.00000 0.00000 0.43444 + 9 6PY -0.17739 0.00000 0.00000 0.43444 + 10 6PZ 0.00000 -0.18726 0.00000 0.00000 0.46960 + 11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000 + 12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000 + 13 7PZ 0.00000 -0.12770 0.00000 0.00000 0.31664 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.23857 + 12 7PY 0.00000 0.23857 + 13 7PZ 0.00000 0.00000 0.21351 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08806 + 2 2S -0.32030 1.16694 + 3 3S 0.03495 -0.12180 0.26727 + 4 4S 0.04983 -0.18084 0.28980 0.31637 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17739 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13012 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00021 0.00079 -0.00110 -0.00120 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.07219 + 7 5PZ 0.00000 0.99765 + 8 6PX 0.00000 0.00000 0.43444 + 9 6PY -0.17739 0.00000 0.00000 0.43444 + 10 6PZ 0.00000 0.00323 0.00000 0.00000 0.00001 + 11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000 + 12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000 + 13 7PZ 0.00000 0.00075 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.23857 + 12 7PY 0.00000 0.23857 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17611 + 2 2S -0.17697 2.33388 + 3 3S -0.00367 -0.04031 0.53455 + 4 4S 0.00462 -0.11125 0.48894 0.63273 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.14438 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.12069 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02330 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.14438 + 7 5PZ 0.00000 2.07258 + 8 6PX 0.00000 0.00000 0.86888 + 9 6PY -0.12069 0.00000 0.00000 0.86888 + 10 6PZ 0.00000 -0.06261 0.00000 0.00000 0.46961 + 11 7PX 0.00000 0.00000 0.39880 0.00000 0.00000 + 12 7PY -0.02330 0.00000 0.00000 0.39880 0.00000 + 13 7PZ 0.00000 -0.01137 0.00000 0.00000 0.19612 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.47714 + 12 7PY 0.00000 0.47714 + 13 7PZ 0.00000 0.00000 0.21351 + 14 8D 0 0.00000 0.00000 0.00000 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00009 1.00004 1.00004 0.00000 + 2 2S 2.00536 1.00268 1.00268 0.00000 + 3 3S 0.97950 0.48975 0.48975 0.00000 + 4 4S 1.01504 0.50752 0.50752 0.00000 + 5 5PX 2.00038 1.00019 1.00019 0.00000 + 6 5PY 2.00038 1.00019 1.00019 0.00000 + 7 5PZ 1.99861 0.99979 0.99882 0.00097 + 8 6PX 1.14698 0.57349 0.57349 0.00000 + 9 6PY 1.14698 0.57349 0.57349 0.00000 + 10 6PZ 0.60312 0.60201 0.00111 0.60090 + 11 7PX 0.85263 0.42632 0.42632 0.00000 + 12 7PY 0.85263 0.42632 0.42632 0.00000 + 13 7PZ 0.39827 0.39820 0.00007 0.39813 + 14 8D 0 0.00001 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Cl 17.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Cl 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 1.000000 + Electronic spatial extent (au): = 27.3211 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.0028 YY= -13.0028 ZZ= -10.7422 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7535 YY= -0.7535 ZZ= 1.5070 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.2893 YYYY= -14.2893 ZZZZ= -10.2341 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.7631 XXZZ= -4.0872 YYZZ= -4.0872 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.094374690589D+03 KE= 4.594684274311D+02 + Symmetry AG KE= 3.240771958350D+02 + Symmetry B1G KE=-2.015391551810D-54 + Symmetry B2G KE= 1.081393589955D-37 + Symmetry B3G KE= 1.081393589955D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 4.363885872778D+01 + Symmetry B2U KE= 4.587618643418D+01 + Symmetry B3U KE= 4.587618643418D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -104.885524 137.134701 + 2 (A1G)--O -10.608282 21.799720 + 3 (T1U)--O -8.093836 20.654222 + 4 (T1U)--O -8.068320 20.654222 + 5 (T1U)--O -8.068320 20.615868 + 6 (A1G)--O -1.128696 3.104176 + 7 O -0.565957 2.283871 + 8 O -0.502675 2.283871 + 9 O -0.502675 2.407122 + 10 V 0.690045 3.062836 + 11 V 0.732507 3.147733 + 12 V 0.732507 3.147733 + 13 (T2G)--V 0.782513 3.655089 + 14 (T2G)--V 0.889530 2.100594 + 15 (T2G)--V 0.905856 2.100000 + 16 (T2G)--V 0.905856 2.100000 + 17 (T2G)--V 0.954717 2.100000 + 18 (T2G)--V 0.954717 2.100000 + Total kinetic energy from orbitals= 4.618755491607D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -2.799181 -2.799181 5.598362 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.7992 -146.503 -52.276 -48.868 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb -2.7992 -146.503 -52.276 -48.868 0.0000 1.0000 0.0000 + Bcc 5.5984 293.005 104.552 97.736 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:18:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1(2)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\\Version=ES64L-G0 + 9RevD.01\HF=-459.4671804\MP2=-459.5815493\MP3=-459.5965248\PUHF=-459.4 + 671804\PMP2-0=-459.5815493\MP4SDQ=-459.5975798\CCSD=-459.5976427\CCSD( + T)=-459.5988501\RMSD=9.685e-09\PG=OH [O(Cl1)]\\@ + + + IN THE WOODS WE RETURN TO REASON AND FAITH. + + -- EMERSON + Job cpu time: 0 days 0 hours 0 minutes 8.7 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:18:45 2019. diff --git a/G09/Atoms/VDZ/F.g09_zmat b/G09/Atoms/VDZ/F.g09_zmat new file mode 100644 index 0000000..d50f310 --- /dev/null +++ b/G09/Atoms/VDZ/F.g09_zmat @@ -0,0 +1,2 @@ +0,2 +F diff --git a/G09/Atoms/VDZ/F.inp b/G09/Atoms/VDZ/F.inp new file mode 100644 index 0000000..10159f6 --- /dev/null +++ b/G09/Atoms/VDZ/F.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +F + + diff --git a/G09/Atoms/VDZ/F.out b/G09/Atoms/VDZ/F.out new file mode 100644 index 0000000..6b761e2 --- /dev/null +++ b/G09/Atoms/VDZ/F.out @@ -0,0 +1,790 @@ + Entering Gaussian System, Link 0=g09 + Input=F.inp + Output=F.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1681.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1682. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:18:45 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + F + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 19 + AtmWgt= 18.9984033 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.6288670 + AtZNuc= 9.0000000 + Leave Link 101 at Wed Mar 27 11:18:46 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry F(2) + Framework group OH[O(F)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:18:46 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 22 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1640000000D+01 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:18:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 14 RedAO= T EigKep= 5.91D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 11:18:46 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:18:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -99.2222381603939 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) + Leave Link 401 at Wed Mar 27 11:18:47 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -99.3689482486251 + DIIS: error= 6.67D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.3689482486251 IErMin= 1 ErrMin= 6.67D-02 + ErrMax= 6.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02 + IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.614 Goal= None Shift= 0.000 + GapD= 1.614 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.14D-03 MaxDP=3.13D-02 OVMax= 1.03D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3716501951579 Delta-E= -0.002701946533 Rises=F Damp=F + DIIS: error= 5.60D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -99.3716501951579 IErMin= 2 ErrMin= 5.60D-03 + ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.03D-02 + IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02 + Coeff-Com: 0.230D-01 0.977D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.217D-01 0.978D+00 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=9.34D-04 MaxDP=6.68D-03 DE=-2.70D-03 OVMax= 8.30D-04 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718318194682 Delta-E= -0.000181624310 Rises=F Damp=F + DIIS: error= 2.68D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -99.3718318194682 IErMin= 3 ErrMin= 2.68D-03 + ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 2.91D-04 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02 + Coeff-Com: -0.182D-01 0.268D+00 0.751D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D-01 0.260D+00 0.757D+00 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=2.98D-04 MaxDP=3.14D-03 DE=-1.82D-04 OVMax= 9.41D-04 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718614475826 Delta-E= -0.000029628114 Rises=F Damp=F + DIIS: error= 1.78D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -99.3718614475826 IErMin= 4 ErrMin= 1.78D-04 + ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 6.12D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 + Coeff-Com: 0.296D-02-0.791D-01-0.184D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.296D-02-0.789D-01-0.184D+00 0.126D+01 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=5.02D-05 MaxDP=4.08D-04 DE=-2.96D-05 OVMax= 1.48D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718619401377 Delta-E= -0.000000492555 Rises=F Damp=F + DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -99.3718619401377 IErMin= 5 ErrMin= 1.61D-06 + ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 4.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01 + Coeff: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=2.43D-06 DE=-4.93D-07 OVMax= 3.96D-07 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718619401494 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 7.28D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -99.3718619401494 IErMin= 6 ErrMin= 7.28D-08 + ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 2.17D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01 + Coeff: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=9.42D-08 DE=-1.17D-11 OVMax= 5.43D-08 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718619401495 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.95D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -99.3718619401495 IErMin= 7 ErrMin= 5.95D-09 + ErrMax= 5.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-16 BMatP= 3.86D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01 + Coeff: 0.107D+01 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=7.91D-10 MaxDP=1.01D-08 DE=-5.68D-14 OVMax= 2.36D-09 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -99.3718619401 A.U. after 7 cycles + NFock= 7 Conv=0.79D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.937398124718D+01 PE=-2.386479254175D+02 EE= 3.990208223014D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 11:18:47 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.28D-05 + Largest core mixing into a valence orbital is 1.44D-05 + Largest valence mixing into a core orbital is 5.94D-05 + Largest core mixing into a valence orbital is 3.10D-05 + Range of M.O.s used for correlation: 2 14 + NBasis= 14 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 13 NOA= 4 NOB= 3 NVA= 9 NVB= 10 + Singles contribution to E2= -0.2619986399D-02 + Leave Link 801 at Wed Mar 27 11:18:47 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33387806 + LASXX= 405 LTotXX= 405 LenRXX= 405 + LTotAB= 598 MaxLAS= 6240 LenRXY= 6240 + NonZer= 7332 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 727541 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33387806 + LASXX= 326 LTotXX= 326 LenRXX= 4680 + LTotAB= 232 MaxLAS= 4680 LenRXY= 232 + NonZer= 5499 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 725808 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4247195279D-02 E2= -0.2433253292D-01 + alpha-beta T2 = 0.1834802549D-01 E2= -0.1055954125D+00 + beta-beta T2 = 0.2032552052D-02 E2= -0.1154501786D-01 + ANorm= 0.1012504905D+01 + E2 = -0.1440929497D+00 EUMP2 = -0.99515954889864D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.99371861940D+02 E(PMP2)= -0.99515954890D+02 + Leave Link 804 at Wed Mar 27 11:18:48 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.10436362D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.8302664D-03 conv= 1.00D-05. + RLE energy= -0.1432452175 + E3= -0.95727190D-02 EROMP3= -0.99525527609D+02 + E4(SDQ)= -0.91239944D-03 ROMP4(SDQ)= -0.99526440008D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14323987 E(Corr)= -99.515101808 + NORM(A)= 0.10123559D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.9326191D-02 conv= 1.00D-05. + RLE energy= -0.1438538589 + DE(Corr)= -0.15269463 E(CORR)= -99.524556566 Delta=-9.45D-03 + NORM(A)= 0.10124541D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.6102669D-02 conv= 1.00D-05. + RLE energy= -0.1504851482 + DE(Corr)= -0.15279305 E(CORR)= -99.524654995 Delta=-9.84D-05 + NORM(A)= 0.10136794D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.7330470D-02 conv= 1.00D-05. + RLE energy= -0.1543351045 + DE(Corr)= -0.15396566 E(CORR)= -99.525827601 Delta=-1.17D-03 + NORM(A)= 0.10145248D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.9693102D-03 conv= 1.00D-05. + RLE energy= -0.1543510678 + DE(Corr)= -0.15469273 E(CORR)= -99.526554666 Delta=-7.27D-04 + NORM(A)= 0.10145383D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.5834333D-03 conv= 1.00D-05. + RLE energy= -0.1547793891 + DE(Corr)= -0.15470108 E(CORR)= -99.526563023 Delta=-8.36D-06 + NORM(A)= 0.10146361D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.4370846D-05 conv= 1.00D-05. + RLE energy= -0.1547787778 + DE(Corr)= -0.15477910 E(CORR)= -99.526641040 Delta=-7.80D-05 + NORM(A)= 0.10146358D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.6442299D-06 conv= 1.00D-05. + RLE energy= -0.1547788777 + DE(Corr)= -0.15477882 E(CORR)= -99.526640760 Delta= 2.80D-07 + NORM(A)= 0.10146358D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.9588109D-07 conv= 1.00D-05. + RLE energy= -0.1547788786 + DE(Corr)= -0.15477888 E(CORR)= -99.526640820 Delta=-6.05D-08 + NORM(A)= 0.10146358D+01 + CI/CC converged in 9 iterations to DelEn=-6.05D-08 Conv= 1.00D-07 ErrA1= 8.96D-07 Conv= 1.00D-05 + Largest amplitude= 4.76D-02 + Time for triples= 2.42 seconds. + T4(CCSD)= -0.94155097D-03 + T5(CCSD)= 0.41431909D-04 + CCSD(T)= -0.99527540939D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:18:58 2019, MaxMem= 33554432 cpu: 5.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507 + Alpha virt. eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104 + Alpha virt. eigenvalues -- 3.85587 3.85587 3.93026 3.93026 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507 + 1 1 F 1S 0.99719 -0.23457 0.00000 0.00000 0.00000 + 2 2S 0.01386 0.51441 0.00000 0.00000 0.00000 + 3 3S -0.00250 0.56881 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.68740 0.00000 + 5 4PY 0.00000 0.00000 0.68740 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.71167 + 7 5PX 0.00000 0.00000 0.00000 0.46362 0.00000 + 8 5PY 0.00000 0.00000 0.46362 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.43545 + 10 6D 0 -0.00031 -0.00122 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V (A1G)--V (EG)--V + Eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104 + 1 1 F 1S 0.00000 0.00000 0.00000 -0.08471 0.00036 + 2 2S 0.00000 0.00000 0.00000 1.56341 -0.00548 + 3 3S 0.00000 0.00000 0.00000 -1.52688 0.00666 + 4 4PX 0.00000 0.00000 -0.91872 0.00000 0.00000 + 5 4PY 0.00000 -0.91872 0.00000 0.00000 0.00000 + 6 4PZ -0.90004 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 1.04957 0.00000 0.00000 + 8 5PY 0.00000 1.04957 0.00000 0.00000 0.00000 + 9 5PZ 1.06157 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00391 0.99999 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 3.85587 3.85587 3.93026 3.93026 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 1.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 1.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 1.00000 + 14 6D-2 0.00000 0.00000 1.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04941 + 2 2S -0.10684 0.26481 + 3 3S -0.13592 0.29257 0.32355 + 4 4PX 0.00000 0.00000 0.00000 0.47251 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.50647 + 7 5PX 0.00000 0.21495 + 8 5PY 0.00000 0.00000 0.21495 + 9 5PZ 0.30989 0.00000 0.00000 0.18961 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04941 + 2 2S -0.10684 0.26481 + 3 3S -0.13592 0.29257 0.32355 + 4 4PX 0.00000 0.00000 0.00000 0.47251 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.21495 + 8 5PY 0.00000 0.00000 0.21495 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09881 + 2 2S -0.04944 0.52961 + 3 3S -0.05030 0.46197 0.64710 + 4 4PX 0.00000 0.00000 0.00000 0.94503 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.94503 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31254 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31254 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.50647 + 7 5PX 0.00000 0.42989 + 8 5PY 0.00000 0.00000 0.42989 + 9 5PZ 0.15196 0.00000 0.00000 0.18961 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99907 0.99954 0.99954 0.00000 + 2 2S 0.94215 0.47107 0.47107 0.00000 + 3 3S 1.05878 0.52939 0.52939 0.00000 + 4 4PX 1.25757 0.62878 0.62878 0.00000 + 5 4PY 1.25757 0.62878 0.62878 0.00000 + 6 4PZ 0.65843 0.65843 0.00000 0.65843 + 7 5PX 0.74243 0.37122 0.37122 0.00000 + 8 5PY 0.74243 0.37122 0.37122 0.00000 + 9 5PZ 0.34157 0.34157 0.00000 0.34157 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 F 9.000000 + Atomic-Atomic Spin Densities. + 1 + 1 F 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 1.000000 + Electronic spatial extent (au): = 9.9430 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.7433 YY= -4.7433 ZZ= -3.8871 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2854 YY= -0.2854 ZZ= 0.5708 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2.5452 YYYY= -2.5452 ZZZZ= -1.8270 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.8484 XXZZ= -0.7287 YYZZ= -0.7287 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-2.386479254448D+02 KE= 9.937398124718D+01 + Symmetry AG KE= 8.270514271257D+01 + Symmetry B1G KE= 0.000000000000D+00 + Symmetry B2G KE= 1.024234899483D-37 + Symmetry B3G KE= 1.024234899483D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 3.460250014456D+00 + Symmetry B2U KE= 6.604294260079D+00 + Symmetry B3U KE= 6.604294260079D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -26.399410 37.263577 + 2 (A1G)--O -1.654569 4.088995 + 3 O -0.818504 3.302147 + 4 O -0.715066 3.302147 + 5 O -0.715066 3.460250 + 6 V 1.318595 4.242589 + 7 V 1.386748 4.400692 + 8 V 1.386748 4.400692 + 9 (A1G)--V 1.719981 5.189987 + 10 (EG)--V 3.831038 5.739970 + 11 (T2G)--V 3.855866 5.740000 + 12 (T2G)--V 3.855866 5.740000 + 13 (T2G)--V 3.930262 5.740000 + 14 (EG)--V 3.930262 5.740000 + Total kinetic energy from orbitals= 1.028342312616D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -2.984518 -2.984518 5.969035 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.9845 -1498.901 -534.845 -499.980 1.0000 0.0000 0.0000 + 1 F(19) Bbb -2.9845 -1498.901 -534.845 -499.980 0.0000 1.0000 0.0000 + Bcc 5.9690 2997.802 1069.690 999.959 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:18:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1(2)\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R + evD.01\HF=-99.3718619\MP2=-99.5159549\MP3=-99.5255276\PUHF=-99.3718619 + \PMP2-0=-99.5159549\MP4SDQ=-99.52644\CCSD=-99.5266408\CCSD(T)=-99.5275 + 409\RMSD=7.912e-10\PG=OH [O(F1)]\\@ + + + EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. + Job cpu time: 0 days 0 hours 0 minutes 7.9 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:18:59 2019. diff --git a/G09/Atoms/VDZ/H.g09_zmat b/G09/Atoms/VDZ/H.g09_zmat new file mode 100644 index 0000000..a89c19f --- /dev/null +++ b/G09/Atoms/VDZ/H.g09_zmat @@ -0,0 +1,2 @@ +0,2 +H diff --git a/G09/Atoms/VDZ/H.inp b/G09/Atoms/VDZ/H.inp new file mode 100644 index 0000000..fd12699 --- /dev/null +++ b/G09/Atoms/VDZ/H.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +H + + diff --git a/G09/Atoms/VDZ/H.out b/G09/Atoms/VDZ/H.out new file mode 100644 index 0000000..2ff7dfe --- /dev/null +++ b/G09/Atoms/VDZ/H.out @@ -0,0 +1,509 @@ + Entering Gaussian System, Link 0=g09 + Input=H.inp + Output=H.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1683.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1684. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:18:59 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + H + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Wed Mar 27 11:18:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry H(2) + Framework group OH[O(H)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:19:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + AO basis set (Overlap normalization): + Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H1 Shell 3 P 1 bf 3 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + There are 2 symmetry adapted cartesian basis functions of AG symmetry. + There are 0 symmetry adapted cartesian basis functions of B1G symmetry. + There are 0 symmetry adapted cartesian basis functions of B2G symmetry. + There are 0 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 1 symmetry adapted cartesian basis functions of B1U symmetry. + There are 1 symmetry adapted cartesian basis functions of B2U symmetry. + There are 1 symmetry adapted cartesian basis functions of B3U symmetry. + There are 2 symmetry adapted basis functions of AG symmetry. + There are 0 symmetry adapted basis functions of B1G symmetry. + There are 0 symmetry adapted basis functions of B2G symmetry. + There are 0 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 1 symmetry adapted basis functions of B1U symmetry. + There are 1 symmetry adapted basis functions of B2U symmetry. + There are 1 symmetry adapted basis functions of B3U symmetry. + 5 basis functions, 7 primitive gaussians, 5 cartesian basis functions + 1 alpha electrons 0 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:19:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 5 RedAO= T EigKep= 8.91D-01 NBF= 2 0 0 0 0 1 1 1 + NBsUse= 5 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 0 0 0 1 1 1 + Leave Link 302 at Wed Mar 27 11:19:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:19:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.30D+01 ExpMxC= 1.30D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En=-0.460829601745501 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) + Virtual (A1G) (T1U) (T1U) (T1U) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Wed Mar 27 11:19:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=821977. + IVT= 20304 IEndB= 20304 NGot= 33554432 MDV= 33533518 + LenX= 33533518 LenY= 33532636 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 15 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.496084114007981 + DIIS: error= 2.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.496084114007981 IErMin= 1 ErrMin= 2.33D-02 + ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 2.17D-03 + IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.751 Goal= None Shift= 0.000 + GapD= 0.751 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.69D-02 MaxDP=8.51D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E=-0.499245919337665 Delta-E= -0.003161805330 Rises=F Damp=F + DIIS: error= 2.35D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.499245919337665 IErMin= 2 ErrMin= 2.35D-03 + ErrMax= 2.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.17D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.35D-02 + Coeff-Com: -0.112D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.110D+00 0.111D+01 + Gap= 0.740 Goal= None Shift= 0.000 + RMSDP=1.94D-03 MaxDP=1.02D-02 DE=-3.16D-03 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + E=-0.499278387715619 Delta-E= -0.000032468378 Rises=F Damp=F + DIIS: error= 5.17D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.499278387715619 IErMin= 3 ErrMin= 5.17D-05 + ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.21D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-6.78D-21 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.215D-01 0.978D+00 + Coeff: 0.215D-01 0.978D+00 + Gap= 0.740 Goal= None Shift= 0.000 + RMSDP=4.20D-05 MaxDP=2.22D-04 DE=-3.25D-05 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + E=-0.499278403419484 Delta-E= -0.000000015704 Rises=F Damp=F + DIIS: error= 1.29D-07 at cycle 4 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.499278403419484 IErMin= 3 ErrMin= 1.29D-07 + ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-14 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-1.65D-24 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.249D-02 0.998D+00 + Coeff: 0.249D-02 0.998D+00 + Gap= 0.740 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=5.52D-07 DE=-1.57D-08 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + E=-0.499278403419582 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.09D-12 at cycle 5 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.499278403419582 IErMin= 3 ErrMin= 7.09D-12 + ErrMax= 7.09D-12 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-22 BMatP= 6.67D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-1.26D-29 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.549D-04 0.100D+01 + Coeff: -0.549D-04 0.100D+01 + Gap= 0.740 Goal= None Shift= 0.000 + RMSDP=5.74D-12 MaxDP=3.03D-11 DE=-9.77D-14 OVMax= 0.00D+00 + + SCF Done: E(ROHF) = -0.499278403420 A.U. after 5 cycles + NFock= 5 Conv=0.57D-11 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.992896392672D-01 PE=-9.985680426867D-01 EE= 0.000000000000D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 11:19:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 5 + NBasis= 5 NAE= 1 NBE= 0 NFC= 0 NFV= 0 + NROrb= 5 NOA= 1 NOB= 0 NVA= 4 NVB= 5 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.1123150196D-30 + Leave Link 801 at Wed Mar 27 11:19:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33448119 + LASXX= 7 LTotXX= 7 LenRXX= 7 + LTotAB= 18 MaxLAS= 75 LenRXY= 75 + NonZer= 90 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 720978 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000000000D+01 + E2 = -0.1123150196D-30 EUMP2 = -0.49927840341958D+00 + Leave Link 804 at Wed Mar 27 11:19:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=801997. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 15 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + Illegal file or unit passed to FileIO. + FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139981390957792 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6160384 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4327883 4325376 5177344 4194304 4128768 4194308 + End 4390912 4327614 6160384 4194308 4128774 4194311 + End1 4390912 4327614 6160384 4194308 4128774 4194311 + Wr Pntr 4327883 4325376 5177344 4194304 4128768 4194311 + Rd Pntr 4327890 4325376 5177344 4194308 4128774 4194311 + Length 63029 2238 983040 4 6 3 + + Number 16 25 30 110 201 203 + Base 4128774 3997696 4915200 4063232 4194304 4128768 + End 4128786 3997700 4915204 4063236 4194311 4128843 + End1 4128786 4063232 4980736 4128768 4259840 4194304 + Wr Pntr 4128774 3997696 4915204 4063232 4194304 4128768 + Rd Pntr 4128786 3997700 4915204 4063232 4194304 4128768 + Length 12 4 4 4 7 75 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725008 983044 1048598 2621470 2818063 + End1 524288 786432 1048576 1114112 2686976 2883584 + Wr Pntr 458752 720896 983040 1048576 2621440 2818048 + Rd Pntr 458752 720896 983040 1048576 2621470 2818048 + Length 1000 4112 4 22 30 15 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2752572 2687021 3014661 2949165 2424842 1638435 + End1 2818048 2752512 3080192 3014656 2490368 1703936 + Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Length 60 45 5 45 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145738 3080202 3342361 3407897 3473423 3538959 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145738 3080192 3342336 3407872 3473408 3538944 + Length 10 10 25 25 15 15 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3735567 3211279 3801103 3866639 3932185 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3801103 3866639 3932160 4456448 + Length 15 15 15 15 25 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587530 4653106 4718617 1376294 1245203 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587530 4653056 4718592 1376256 1245184 1900544 + Length 10 50 25 38 19 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4390912 + End 1441793 1185754 3604485 3670021 2162832 4390914 + End1 1507328 1245184 3670016 3735552 2228224 4456448 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Length 1 6106 5 5 144 2 + + Number 571 577 579 580 581 582 + Base 4327868 2097152 1310720 1769472 1835008 2031616 + End 4327883 2097204 1310728 1769552 1835160 2031631 + End1 4327883 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4327868 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4327868 2097152 1310720 1769472 1835008 2031616 + Length 15 52 8 80 152 15 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5111808 2490368 2555904 + End 1966082 2228230 786434 5112878 2490369 2555905 + End1 2031616 2293760 851968 5177344 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4327614 1703936 1114112 + End 3276810 4521994 2293957 4327868 1704022 1114153 + End1 3342336 4587520 2359296 4327868 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4327614 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4327868 1703936 1114112 + Length 10 10 197 254 86 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2883609 4784138 2359355 1572870 4849665 4259890 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849665 4259840 + Length 25 10 59 6 1 50 + + Number 761 989 991 992 993 994 + Base 1507328 524288 655360 589824 393216 65536 + End 1507329 544288 661922 589833 393416 65566 + End1 1572864 589824 720896 655360 458752 131072 + Wr Pntr 1507328 524288 655360 589824 393216 65536 + Rd Pntr 1507328 524288 655360 589824 393216 65536 + Length 1 20000 6562 9 200 30 + + Number 995 996 997 998 999 1001 + Base 327680 196608 262144 131072 851968 4980736 + End 327700 196808 262236 131272 954472 4980807 + End1 393216 262144 327680 196608 983040 5046272 + Wr Pntr 327680 196608 262144 131272 851968 4980736 + Rd Pntr 327680 196608 262144 131272 851968 4980736 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5046272 + End 5046276 + End1 5111808 + Wr Pntr 5046276 + Rd Pntr 5046276 + Length 4 + + + dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 508 522 536 538 634 + Base 66060 65536 65766 66030 66045 65776 + End 131072 65566 65776 66045 66060 66030 + End1 131072 65566 65776 66045 66060 66030 + Wr Pntr 66060 65536 65766 66030 66045 65776 + Rd Pntr 66060 65536 65766 66030 66045 65776 + Length 65012 30 10 15 15 254 + + Number 998 + Base 65566 + End 65766 + End1 65766 + Wr Pntr 65566 + Rd Pntr 65566 + Length 200 + + + dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 + defal = T LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 + Base 65536 + End 131072 + End1 131072 + Wr Pntr 65536 + Rd Pntr 65536 + Length 65536 + Error termination in NtrErr: + NtrErr Called from FileIO. diff --git a/G09/Atoms/VDZ/Li.g09_zmat b/G09/Atoms/VDZ/Li.g09_zmat new file mode 100644 index 0000000..e965a72 --- /dev/null +++ b/G09/Atoms/VDZ/Li.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Li diff --git a/G09/Atoms/VDZ/Li.inp b/G09/Atoms/VDZ/Li.inp new file mode 100644 index 0000000..83be2af --- /dev/null +++ b/G09/Atoms/VDZ/Li.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +Li + + diff --git a/G09/Atoms/VDZ/Li.out b/G09/Atoms/VDZ/Li.out new file mode 100644 index 0000000..5a06b44 --- /dev/null +++ b/G09/Atoms/VDZ/Li.out @@ -0,0 +1,560 @@ + Entering Gaussian System, Link 0=g09 + Input=Li.inp + Output=Li.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1685.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1686. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:19:02 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Li + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 7 + AtmWgt= 7.0160045 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -4.0100000 + NMagM= 3.2564240 + AtZNuc= 3.0000000 + Leave Link 101 at Wed Mar 27 11:19:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Li(2) + Framework group OH[O(Li)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:19:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 22 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1239000000D+00 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 32 primitive gaussians, 15 cartesian basis functions + 2 alpha electrons 1 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:19:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 14 RedAO= T EigKep= 3.91D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 11:19:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:19:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -7.38581788230174 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) + (T2G) (T2G) (EG) (EG) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Wed Mar 27 11:19:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=854722. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.43131607714881 + DIIS: error= 1.31D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.43131607714881 IErMin= 1 ErrMin= 1.31D-02 + ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-04 BMatP= 7.04D-04 + IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.104 Goal= None Shift= 0.000 + GapD= 0.104 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.13D-03 MaxDP=3.83D-02 OVMax= 1.85D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -7.43182223232223 Delta-E= -0.000506155173 Rises=F Damp=T + DIIS: error= 6.78D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43182223232223 IErMin= 2 ErrMin= 6.78D-03 + ErrMax= 6.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 7.04D-04 + IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02 + Coeff-Com: -0.109D+01 0.209D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.102D+01 0.202D+01 + Gap= 0.086 Goal= None Shift= 0.000 + RMSDP=1.56D-03 MaxDP=1.43D-02 DE=-5.06D-04 OVMax= 1.15D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.43238882496196 Delta-E= -0.000566592640 Rises=F Damp=F + DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43238882496196 IErMin= 3 ErrMin= 1.01D-03 + ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-06 BMatP= 1.97D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 + Coeff-Com: -0.532D+00 0.972D+00 0.560D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.526D+00 0.962D+00 0.564D+00 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=8.74D-04 MaxDP=1.21D-02 DE=-5.67D-04 OVMax= 5.95D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -7.43241143305922 Delta-E= -0.000022608097 Rises=F Damp=F + DIIS: error= 5.51D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43241143305922 IErMin= 4 ErrMin= 5.51D-04 + ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 5.82D-06 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 + Coeff-Com: 0.479D+00-0.845D+00-0.260D+01 0.397D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.477D+00-0.840D+00-0.259D+01 0.395D+01 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=1.82D-03 MaxDP=2.50D-02 DE=-2.26D-05 OVMax= 1.25D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -7.43241332945381 Delta-E= -0.000001896395 Rises=F Damp=F + DIIS: error= 4.87D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43241332945381 IErMin= 5 ErrMin= 4.87D-04 + ErrMax= 4.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.56D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-5.44D-21 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.826D-02-0.565D+00 0.130D+01 0.260D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.822D-02-0.562D+00 0.129D+01 0.263D+00 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=8.58D-04 MaxDP=1.19D-02 DE=-1.90D-06 OVMax= 5.87D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -7.43241987930719 Delta-E= -0.000006549853 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 6 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43241987930719 IErMin= 5 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 1.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-3.60D-22 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.656D-03-0.535D-03 0.551D-02 0.996D+00 + Coeff: -0.656D-03-0.535D-03 0.551D-02 0.996D+00 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=6.44D-06 MaxDP=8.86D-05 DE=-6.55D-06 OVMax= 4.41D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -7.43241987967612 Delta-E= -0.000000000369 Rises=F Damp=F + DIIS: error= 5.51D-09 at cycle 7 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43241987967612 IErMin= 5 ErrMin= 5.51D-09 + ErrMax= 5.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-16 BMatP= 6.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-1.06D-28 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.316D-03 0.423D-03 0.103D+00 0.897D+00 + Coeff: -0.316D-03 0.423D-03 0.103D+00 0.897D+00 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=6.47D-09 MaxDP=7.76D-08 DE=-3.69D-10 OVMax= 3.85D-08 + + SCF Done: E(ROHF) = -7.43241987968 A.U. after 7 cycles + NFock= 7 Conv=0.65D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.432403460395D+00 PE=-1.714589452708D+01 EE= 2.281071187012D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 11:19:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.57D-04 + Largest core mixing into a valence orbital is 2.48D-04 + Range of M.O.s used for correlation: 2 14 + NBasis= 14 NAE= 2 NBE= 1 NFC= 1 NFV= 0 + NROrb= 13 NOA= 1 NOB= 0 NVA= 12 NVB= 13 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.3610759127D-11 + Leave Link 801 at Wed Mar 27 11:19:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33387822 + LASXX= 126 LTotXX= 126 LenRXX= 126 + LTotAB= 187 MaxLAS= 1560 LenRXY= 1560 + NonZer= 1833 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 722582 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000000000D+01 + E2 = -0.3610759127D-11 EUMP2 = -0.74324198796797D+01 + Leave Link 804 at Wed Mar 27 11:19:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + Illegal file or unit passed to FileIO. + FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140299996539304 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6160384 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4333906 4325376 5177344 4194304 4128768 4194328 + End 4390912 4333104 6160384 4194328 4128790 4194430 + End1 4390912 4333104 6160384 4194328 4128790 4194430 + Wr Pntr 4333906 4325376 5177344 4194304 4128768 4194430 + Rd Pntr 4333937 4325376 5177344 4194328 4128790 4194430 + Length 57006 7728 983040 24 22 102 + + Number 16 25 30 110 201 203 + Base 4128790 3997696 4915200 4063232 4194304 4128768 + End 4128955 3997708 4915212 4063244 4194430 4130328 + End1 4128955 4063232 4980736 4128768 4259840 4194304 + Wr Pntr 4128790 3997696 4915212 4063232 4194304 4128768 + Rd Pntr 4128955 3997708 4915212 4063232 4194304 4128768 + Length 165 12 12 12 126 1560 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725022 983044 1048598 2621470 2818153 + End1 524288 786432 1048576 1114112 2686976 2883584 + Wr Pntr 458752 720896 983040 1048576 2621440 2818048 + Rd Pntr 458752 720896 983040 1048576 2621470 2818048 + Length 1000 4126 4 22 30 105 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2752932 2687291 3014670 2949435 2424842 1638435 + End1 2818048 2752512 3080192 3014656 2490368 1703936 + Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Length 420 315 14 315 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145756 3080220 3342532 3408068 3473513 3539049 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145756 3080192 3342336 3407872 3473408 3538944 + Length 28 28 196 196 105 105 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3735657 3211369 3801193 3866729 3932356 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3801193 3866729 3932160 4456448 + Length 105 105 105 105 196 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587548 4653420 4718761 1376294 1245205 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587546 4653056 4718592 1376256 1245184 1900544 + Length 28 364 169 38 21 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4390912 + End 1441793 1185754 3604494 3670030 2162976 4390914 + End1 1507328 1245184 3670016 3735552 2228224 4456448 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Length 1 6106 14 14 288 2 + + Number 571 577 579 580 581 582 + Base 4333801 2097152 1310720 1769472 1835008 2031616 + End 4333906 2097204 1310728 1769704 1835312 2031658 + End1 4333906 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4333801 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4333801 2097152 1310720 1769472 1835008 2031616 + Length 105 52 8 232 304 42 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5111808 2490368 2555904 + End 1966082 2228230 786434 5112878 2490369 2555905 + End1 2031616 2293760 851968 5177344 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4333104 1703936 1114112 + End 3276828 4522010 2293957 4333801 1704105 1114153 + End1 3342336 4587520 2359296 4333801 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4333104 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4333801 1703936 1114112 + Length 28 26 197 697 169 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2883780 4784154 2359355 1572870 4849667 4260232 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849667 4259840 + Length 196 26 59 6 3 392 + + Number 761 989 991 992 993 994 + Base 1507328 524288 655360 589824 393216 65536 + End 1507329 544288 661922 589833 393416 65566 + End1 1572864 589824 720896 655360 458752 131072 + Wr Pntr 1507328 524288 655360 589824 393216 65536 + Rd Pntr 1507328 524288 655360 589824 393216 65536 + Length 1 20000 6562 9 200 30 + + Number 995 996 997 998 999 1001 + Base 327680 196608 262144 131072 851968 4980736 + End 327700 196808 262236 131272 954472 4980807 + End1 393216 262144 327680 196608 983040 5046272 + Wr Pntr 327680 196608 262144 131272 851968 4980736 + Rd Pntr 327680 196608 262144 131272 851968 4980736 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5046272 + End 5046284 + End1 5111808 + Wr Pntr 5046284 + Rd Pntr 5046284 + Length 12 + + + dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 508 522 536 538 634 + Base 66701 65536 65766 66491 66596 65794 + End 131072 65566 65794 66596 66701 66491 + End1 131072 65566 65794 66596 66701 66491 + Wr Pntr 66701 65536 65766 66491 66596 65794 + Rd Pntr 66701 65536 65766 66491 66596 65794 + Length 64371 30 28 105 105 697 + + Number 998 + Base 65566 + End 65766 + End1 65766 + Wr Pntr 65566 + Rd Pntr 65566 + Length 200 + + + dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 + defal = T LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 + Base 65536 + End 131072 + End1 131072 + Wr Pntr 65536 + Rd Pntr 65536 + Length 65536 + Error termination in NtrErr: + NtrErr Called from FileIO. diff --git a/G09/Atoms/VDZ/Mg.g09_zmat b/G09/Atoms/VDZ/Mg.g09_zmat new file mode 100644 index 0000000..2d715bb --- /dev/null +++ b/G09/Atoms/VDZ/Mg.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Mg diff --git a/G09/Atoms/VDZ/Mg.inp b/G09/Atoms/VDZ/Mg.inp new file mode 100644 index 0000000..fce34e6 --- /dev/null +++ b/G09/Atoms/VDZ/Mg.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Mg + + diff --git a/G09/Atoms/VDZ/Mg.out b/G09/Atoms/VDZ/Mg.out new file mode 100644 index 0000000..6796bba --- /dev/null +++ b/G09/Atoms/VDZ/Mg.out @@ -0,0 +1,898 @@ + Entering Gaussian System, Link 0=g09 + Input=Mg.inp + Output=Mg.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1688.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1689. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:19:04 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Mg + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 24 + AtmWgt= 23.9850450 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 12.0000000 + Leave Link 101 at Wed Mar 27 11:19:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Mg + Framework group OH[O(Mg)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:19:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom Mg1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.4739000000D+05 0.3467662484D-03 + 0.7108000000D+04 0.2686481941D-02 + 0.1618000000D+04 0.1386681444D-01 + 0.4584000000D+03 0.5529708347D-01 + 0.1493000000D+03 0.1700642679D+00 + 0.5359000000D+02 0.3656786428D+00 + 0.2070000000D+02 0.4085680851D+00 + 0.8384000000D+01 0.1353775884D+00 + 0.8787000000D+00 -0.4414031002D-02 + Atom Mg1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1618000000D+04 -0.7145943024D-04 + 0.4584000000D+03 -0.3182948146D-03 + 0.1493000000D+03 -0.4831866309D-02 + 0.5359000000D+02 -0.2242972788D-01 + 0.2070000000D+02 -0.9547925500D-01 + 0.8384000000D+01 -0.7960240423D-04 + 0.2542000000D+01 0.5557678059D+00 + 0.8787000000D+00 0.5317480682D+00 + Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1618000000D+04 0.4294659368D-05 + 0.4584000000D+03 -0.1746899398D-04 + 0.5359000000D+02 -0.7553248838D-03 + 0.2070000000D+02 -0.3542605781D-03 + 0.8384000000D+01 -0.2005988054D-02 + 0.2542000000D+01 -0.1539999523D-01 + 0.8787000000D+00 -0.2464807316D+00 + 0.1077000000D+00 0.1099124417D+01 + Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.3999000000D-01 0.1000000000D+01 + Atom Mg1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1799000000D+03 0.5390009359D-02 + 0.4214000000D+02 0.3930100083D-01 + 0.1313000000D+02 0.1577015549D+00 + 0.4628000000D+01 0.3590862890D+00 + 0.1670000000D+01 0.4581225267D+00 + 0.5857000000D+00 0.2159579201D+00 + Atom Mg1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.4214000000D+02 0.3016265325D-03 + 0.1313000000D+02 -0.1595528814D-02 + 0.4628000000D+01 0.1222971338D-02 + 0.1670000000D+01 -0.2696652489D-01 + 0.5857000000D+00 0.4379777154D-01 + 0.1311000000D+00 0.9818649817D+00 + Atom Mg1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.4112000000D-01 0.1000000000D+01 + Atom Mg1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1870000000D+00 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:19:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 18 RedAO= T EigKep= 4.09D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Wed Mar 27 11:19:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:19:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.00D-02 ExpMax= 4.74D+04 ExpMxC= 1.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -199.329413360966 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Wed Mar 27 11:19:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -199.602530134605 + DIIS: error= 2.38D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -199.602530134605 IErMin= 1 ErrMin= 2.38D-02 + ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-03 BMatP= 8.11D-03 + IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.308 Goal= None Shift= 0.000 + GapD= 0.308 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.20D-03 MaxDP=2.18D-02 OVMax= 9.41D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -199.605308250525 Delta-E= -0.002778115920 Rises=F Damp=T + DIIS: error= 1.19D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -199.605308250525 IErMin= 2 ErrMin= 1.19D-02 + ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 8.11D-03 + IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 + Coeff-Com: -0.108D+01 0.208D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.950D+00 0.195D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=2.63D-03 MaxDP=2.38D-02 DE=-2.78D-03 OVMax= 5.82D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -199.608291141106 Delta-E= -0.002982890581 Rises=F Damp=F + DIIS: error= 4.32D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -199.608291141106 IErMin= 3 ErrMin= 4.32D-04 + ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.19D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 + Coeff-Com: 0.375D+00-0.739D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.373D+00-0.735D+00 0.136D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=4.45D-04 MaxDP=5.62D-03 DE=-2.98D-03 OVMax= 1.25D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -199.608296932231 Delta-E= -0.000005791124 Rises=F Damp=F + DIIS: error= 2.81D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -199.608296932231 IErMin= 4 ErrMin= 2.81D-05 + ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 1.25D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.250D-01 0.496D-01-0.151D+00 0.113D+01 + Coeff: -0.250D-01 0.496D-01-0.151D+00 0.113D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=3.30D-05 MaxDP=4.14D-04 DE=-5.79D-06 OVMax= 6.53D-08 + + Cycle 5 Pass 1 IDiag 1: + E= -199.608296959347 Delta-E= -0.000000027116 Rises=F Damp=F + DIIS: error= 6.43D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -199.608296959347 IErMin= 5 ErrMin= 6.43D-07 + ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 4.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D-02-0.273D-02 0.866D-02-0.819D-01 0.107D+01 + Coeff: 0.136D-02-0.273D-02 0.866D-02-0.819D-01 0.107D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=5.84D-07 MaxDP=7.43D-06 DE=-2.71D-08 OVMax= 1.70D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -199.608296959356 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 5.96D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -199.608296959356 IErMin= 6 ErrMin= 5.96D-09 + ErrMax= 5.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-16 BMatP= 2.84D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.207D-03 0.413D-03-0.127D-02 0.120D-01-0.164D+00 0.115D+01 + Coeff: -0.207D-03 0.413D-03-0.127D-02 0.120D-01-0.164D+00 0.115D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=4.30D-09 MaxDP=5.09D-08 DE=-9.44D-12 OVMax= 5.11D-09 + + SCF Done: E(ROHF) = -199.608296959 A.U. after 6 cycles + NFock= 6 Conv=0.43D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.995971876924D+02 PE=-4.790206976573D+02 EE= 7.981521300559D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 11:19:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 4.00D-02 ExpMax= 4.74D+04 ExpMxC= 1.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.46D-04 + Largest core mixing into a valence orbital is 9.59D-05 + Largest valence mixing into a core orbital is 1.46D-04 + Largest core mixing into a valence orbital is 9.59D-05 + Range of M.O.s used for correlation: 6 18 + NBasis= 18 NAE= 6 NBE= 6 NFC= 5 NFV= 0 + NROrb= 13 NOA= 1 NOB= 1 NVA= 12 NVB= 12 + Singles contribution to E2= -0.1229817016D-16 + Leave Link 801 at Wed Mar 27 11:19:06 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33375013 + LASXX= 126 LTotXX= 126 LenRXX= 126 + LTotAB= 187 MaxLAS= 2470 LenRXY= 2470 + NonZer= 2782 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 723492 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33375013 + LASXX= 126 LTotXX= 126 LenRXX= 126 + LTotAB= 156 MaxLAS= 2470 LenRXY= 2470 + NonZer= 2782 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 723492 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2633949434D-01 E2= -0.2136968006D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1013084150D+01 + E2 = -0.2136968006D-01 EUMP2 = -0.19962966663942D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19960829696D+03 E(PMP2)= -0.19962966664D+03 + Leave Link 804 at Wed Mar 27 11:19:07 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.76709011D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.7830658D-03 conv= 1.00D-05. + RLE energy= -0.0208212586 + E3= -0.71080345D-02 EROMP3= -0.19963677467D+03 + E4(SDQ)= -0.26173257D-02 ROMP4(SDQ)= -0.19963939200D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20806813E-01 E(Corr)= -199.62910377 + NORM(A)= 0.10123715D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.9510028D-02 conv= 1.00D-05. + RLE energy= -0.0211547541 + DE(Corr)= -0.27735416E-01 E(CORR)= -199.63603238 Delta=-6.93D-03 + NORM(A)= 0.10128217D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.7753202D-02 conv= 1.00D-05. + RLE energy= -0.0538659468 + DE(Corr)= -0.27866467E-01 E(CORR)= -199.63616343 Delta=-1.31D-04 + NORM(A)= 0.11159454D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3537460D-01 conv= 1.00D-05. + RLE energy= -0.0339783975 + DE(Corr)= -0.40861235E-01 E(CORR)= -199.64915819 Delta=-1.30D-02 + NORM(A)= 0.10399934D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.8959633D-03 conv= 1.00D-05. + RLE energy= -0.0295790018 + DE(Corr)= -0.33280812E-01 E(CORR)= -199.64157777 Delta= 7.58D-03 + NORM(A)= 0.10288416D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9603097D-02 conv= 1.00D-05. + RLE energy= -0.0330294820 + DE(Corr)= -0.31505807E-01 E(CORR)= -199.63980277 Delta= 1.78D-03 + NORM(A)= 0.10376483D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.5076679D-04 conv= 1.00D-05. + RLE energy= -0.0328986713 + DE(Corr)= -0.32939594E-01 E(CORR)= -199.64123655 Delta=-1.43D-03 + NORM(A)= 0.10372877D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4818866D-04 conv= 1.00D-05. + RLE energy= -0.0328796656 + DE(Corr)= -0.32886247E-01 E(CORR)= -199.64118321 Delta= 5.33D-05 + NORM(A)= 0.10372322D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1133735D-05 conv= 1.00D-05. + RLE energy= -0.0328763969 + DE(Corr)= -0.32877841E-01 E(CORR)= -199.64117480 Delta= 8.41D-06 + NORM(A)= 0.10372228D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.3670462D-07 conv= 1.00D-05. + RLE energy= -0.0328764805 + DE(Corr)= -0.32876435E-01 E(CORR)= -199.64117339 Delta= 1.41D-06 + NORM(A)= 0.10372230D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4173811D-07 conv= 1.00D-05. + RLE energy= -0.0328764588 + DE(Corr)= -0.32876468E-01 E(CORR)= -199.64117343 Delta=-3.30D-08 + NORM(A)= 0.10372230D+01 + CI/CC converged in 11 iterations to DelEn=-3.30D-08 Conv= 1.00D-07 ErrA1= 1.42D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 6 6 9 9 -0.115367D+00 + ABAB 6 6 8 8 -0.115367D+00 + ABAB 6 6 7 7 -0.115367D+00 + Largest amplitude= 1.15D-01 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.19964117343D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:19:11 2019, MaxMem= 33554432 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -49.03170 -3.76720 -2.28154 -2.28154 -2.28154 + Alpha occ. eigenvalues -- -0.25300 + Alpha virt. eigenvalues -- 0.04483 0.04483 0.04483 0.18601 0.28311 + Alpha virt. eigenvalues -- 0.28311 0.28311 0.46019 0.46019 0.46019 + Alpha virt. eigenvalues -- 0.46019 0.46019 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -49.03170 -3.76720 -2.28154 -2.28154 -2.28154 + 1 1 Mg 1S 0.99787 -0.25115 0.00000 0.00000 0.00000 + 2 2S 0.00883 1.02698 0.00000 0.00000 0.00000 + 3 3S 0.00003 0.01985 0.00000 0.00000 0.00000 + 4 4S -0.00001 -0.00828 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.99844 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.99844 + 7 5PZ 0.00000 0.00000 0.00000 0.99844 0.00000 + 8 6PX 0.00000 0.00000 0.00679 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00679 + 10 6PZ 0.00000 0.00000 0.00000 0.00679 0.00000 + 11 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00013 + 13 7PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- -0.25300 0.04483 0.04483 0.04483 0.18601 + 1 1 Mg 1S 0.04835 0.00000 0.00000 0.00000 -0.05591 + 2 2S -0.22584 0.00000 0.00000 0.00000 -0.02604 + 3 3S 0.55166 0.00000 0.00000 0.00000 -1.84896 + 4 4S 0.50900 0.00000 0.00000 0.00000 1.86803 + 5 5PX 0.00000 0.00000 -0.09783 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.09783 0.00000 + 7 5PZ 0.00000 -0.09783 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.14153 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.14153 0.00000 + 10 6PZ 0.00000 0.14153 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.90457 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.90457 0.00000 + 13 7PZ 0.00000 0.90457 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V + Eigenvalues -- 0.28311 0.28311 0.28311 0.46019 0.46019 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.25103 0.00000 0.00000 + 6 5PY 0.00000 -0.25103 0.00000 0.00000 0.00000 + 7 5PZ -0.25103 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 1.37482 0.00000 0.00000 + 9 6PY 0.00000 1.37482 0.00000 0.00000 0.00000 + 10 6PZ 1.37482 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -1.00033 0.00000 0.00000 + 12 7PY 0.00000 -1.00033 0.00000 0.00000 0.00000 + 13 7PZ -1.00033 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.93631 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.35117 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000 + 16 17 18 + (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 0.46019 0.46019 0.46019 + 1 1 Mg 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.35117 + 15 8D+1 1.00000 0.00000 0.00000 + 16 8D-1 0.00000 1.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.93631 + 18 8D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Mg 1S 1.06117 + 2 2S -0.26004 1.10576 + 3 3S 0.02171 -0.10420 0.30472 + 4 4S 0.02668 -0.12346 0.28063 0.25915 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99688 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00678 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00013 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99688 + 7 5PZ 0.00000 0.99688 + 8 6PX 0.00000 0.00000 0.00005 + 9 6PY 0.00678 0.00000 0.00000 0.00005 + 10 6PZ 0.00000 0.00678 0.00000 0.00000 0.00005 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY -0.00013 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Mg 1S 1.06117 + 2 2S -0.26004 1.10576 + 3 3S 0.02171 -0.10420 0.30472 + 4 4S 0.02668 -0.12346 0.28063 0.25915 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99688 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00678 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00013 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99688 + 7 5PZ 0.00000 0.99688 + 8 6PX 0.00000 0.00000 0.00005 + 9 6PY 0.00678 0.00000 0.00000 0.00005 + 10 6PZ 0.00000 0.00678 0.00000 0.00000 0.00005 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY -0.00013 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Mg 1S 2.12234 + 2 2S -0.12305 2.21152 + 3 3S -0.00048 -0.03772 0.60944 + 4 4S 0.00118 -0.05038 0.47964 0.51830 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99375 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00310 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.99375 + 7 5PZ 0.00000 1.99375 + 8 6PX 0.00000 0.00000 0.00009 + 9 6PY 0.00310 0.00000 0.00000 0.00009 + 10 6PZ 0.00000 0.00310 0.00000 0.00000 0.00009 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Mg 1S 1.99999 1.00000 1.00000 0.00000 + 2 2S 2.00038 1.00019 1.00019 0.00000 + 3 3S 1.05088 0.52544 0.52544 0.00000 + 4 4S 0.94875 0.47438 0.47438 0.00000 + 5 5PX 1.99683 0.99842 0.99842 0.00000 + 6 5PY 1.99683 0.99842 0.99842 0.00000 + 7 5PZ 1.99683 0.99842 0.99842 0.00000 + 8 6PX 0.00319 0.00159 0.00159 0.00000 + 9 6PY 0.00319 0.00159 0.00159 0.00000 + 10 6PZ 0.00319 0.00159 0.00159 0.00000 + 11 7PX -0.00002 -0.00001 -0.00001 0.00000 + 12 7PY -0.00002 -0.00001 -0.00001 0.00000 + 13 7PZ -0.00002 -0.00001 -0.00001 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Mg 12.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Mg 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Mg 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Mg 0.000000 0.000000 + Electronic spatial extent (au): = 29.5397 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.2440 YY= -13.2440 ZZ= -13.2440 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -41.0984 YYYY= -41.0984 ZZZZ= -41.0984 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.6995 XXZZ= -13.6995 YYZZ= -13.6995 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-4.790206976546D+02 KE= 1.995971876924D+02 + Symmetry AG KE= 1.531056240364D+02 + Symmetry B1G KE= 9.688571805374D-63 + Symmetry B2G KE= 9.118060934584D-63 + Symmetry B3G KE= 1.130909373118D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 1.549718788533D+01 + Symmetry B2U KE= 1.549718788533D+01 + Symmetry B3U KE= 1.549718788533D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -49.031699 67.271211 + 2 (A1G)--O -3.767204 8.744374 + 3 (T1U)--O -2.281545 7.748594 + 4 (T1U)--O -2.281545 7.748594 + 5 (T1U)--O -2.281545 7.748594 + 6 (A1G)--O -0.253004 0.537227 + 7 (T1U)--V 0.044827 0.187717 + 8 (T1U)--V 0.044827 0.187717 + 9 (T1U)--V 0.044827 0.187717 + 10 (A1G)--V 0.186015 0.544896 + 11 (T1U)--V 0.283110 0.900165 + 12 (T1U)--V 0.283110 0.900165 + 13 (T1U)--V 0.283110 0.900165 + 14 (EG)--V 0.460186 0.654500 + 15 (T2G)--V 0.460186 0.654500 + 16 (T2G)--V 0.460186 0.654500 + 17 (T2G)--V 0.460186 0.654500 + 18 (EG)--V 0.460186 0.654500 + Total kinetic energy from orbitals= 1.995971876924D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Mg(25) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Mg(25) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:19:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Mg1\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Mg\\Version=ES64L-G09Re + vD.01\State=1-A1G\HF=-199.608297\MP2=-199.6296666\MP3=-199.6367747\PUH + F=-199.608297\PMP2-0=-199.6296666\MP4SDQ=-199.639392\CCSD=-199.6411734 + \CCSD(T)=-199.6411734\RMSD=4.298e-09\PG=OH [O(Mg1)]\\@ + + + ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ + YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... + TOM LEHRER - (THE 3 IS SILENT) + Job cpu time: 0 days 0 hours 0 minutes 4.3 seconds. + File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:19:11 2019. diff --git a/G09/Atoms/VDZ/N.g09_zmat b/G09/Atoms/VDZ/N.g09_zmat new file mode 100644 index 0000000..738dbeb --- /dev/null +++ b/G09/Atoms/VDZ/N.g09_zmat @@ -0,0 +1,2 @@ +0,4 +N diff --git a/G09/Atoms/VDZ/N.inp b/G09/Atoms/VDZ/N.inp new file mode 100644 index 0000000..e03f06a --- /dev/null +++ b/G09/Atoms/VDZ/N.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,4 +N + + diff --git a/G09/Atoms/VDZ/N.out b/G09/Atoms/VDZ/N.out new file mode 100644 index 0000000..87cccfe --- /dev/null +++ b/G09/Atoms/VDZ/N.out @@ -0,0 +1,781 @@ + Entering Gaussian System, Link 0=g09 + Input=N.inp + Output=N.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1690.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1691. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:19:11 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + N + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 14 + AtmWgt= 14.0030740 + NucSpn= 2 + AtZEff= 0.0000000 + NQMom= 2.0440000 + NMagM= 0.4037610 + AtZNuc= 7.0000000 + Leave Link 101 at Wed Mar 27 11:19:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry N(4) + Framework group OH[O(N)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:19:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 22 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8170000000D+00 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions + 5 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:19:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 14 RedAO= T EigKep= 5.77D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 11:19:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:19:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.1284620221583 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Wed Mar 27 11:19:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.3795573333220 + DIIS: error= 6.10D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.3795573333220 IErMin= 1 ErrMin= 6.10D-02 + ErrMax= 6.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-02 BMatP= 2.41D-02 + IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.054 Goal= None Shift= 0.000 + GapD= 1.054 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=8.78D-03 MaxDP=6.65D-02 OVMax= 2.08D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -54.3872860692760 Delta-E= -0.007728735954 Rises=F Damp=F + DIIS: error= 1.05D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.3872860692760 IErMin= 2 ErrMin= 1.05D-02 + ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 2.41D-02 + IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 + Coeff-Com: 0.174D+00 0.826D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.156D+00 0.844D+00 + Gap= 1.048 Goal= None Shift= 0.000 + RMSDP=2.83D-03 MaxDP=2.19D-02 DE=-7.73D-03 OVMax= 7.58D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -54.3883821690246 Delta-E= -0.001096099749 Rises=F Damp=F + DIIS: error= 1.79D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -54.3883821690246 IErMin= 3 ErrMin= 1.79D-03 + ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 1.61D-03 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02 + Coeff-Com: -0.105D-01 0.123D+00 0.888D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.104D-01 0.120D+00 0.890D+00 + Gap= 1.050 Goal= None Shift= 0.000 + RMSDP=4.09D-04 MaxDP=3.21D-03 DE=-1.10D-03 OVMax= 9.99D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -54.3884142341993 Delta-E= -0.000032065175 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.3884142341993 IErMin= 4 ErrMin= 1.96D-05 + ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 4.85D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.289D-02-0.339D-01-0.237D+00 0.127D+01 + Coeff: 0.289D-02-0.339D-01-0.237D+00 0.127D+01 + Gap= 1.050 Goal= None Shift= 0.000 + RMSDP=4.88D-06 MaxDP=4.80D-05 DE=-3.21D-05 OVMax= 2.69D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -54.3884142370218 Delta-E= -0.000000002822 Rises=F Damp=F + DIIS: error= 1.19D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.3884142370218 IErMin= 5 ErrMin= 1.19D-07 + ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 3.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01 + Coeff: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01 + Gap= 1.050 Goal= None Shift= 0.000 + RMSDP=2.10D-08 MaxDP=1.72D-07 DE=-2.82D-09 OVMax= 3.62D-08 + + Cycle 6 Pass 1 IDiag 1: + E= -54.3884142370219 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.85D-11 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.3884142370219 IErMin= 6 ErrMin= 8.85D-11 + ErrMax= 8.85D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-19 BMatP= 1.63D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 0.00 CofMax= 10.00 Det=-2.66D-28 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00 + Coeff: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00 + Gap= 1.050 Goal= None Shift= 0.000 + RMSDP=2.59D-11 MaxDP=1.92D-10 DE=-8.53D-14 OVMax= 8.11D-11 + + SCF Done: E(ROHF) = -54.3884142370 A.U. after 6 cycles + NFock= 6 Conv=0.26D-10 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 5.438818335516D+01 PE=-1.283379681126D+02 EE= 1.956137052044D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Wed Mar 27 11:19:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 7.54D-05 + Largest core mixing into a valence orbital is 2.02D-05 + Largest valence mixing into a core orbital is 1.72D-04 + Largest core mixing into a valence orbital is 1.17D-04 + Range of M.O.s used for correlation: 2 14 + NBasis= 14 NAE= 5 NBE= 2 NFC= 1 NFV= 0 + NROrb= 13 NOA= 4 NOB= 1 NVA= 9 NVB= 12 + Singles contribution to E2= -0.1724185031D-02 + Leave Link 801 at Wed Mar 27 11:19:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33387602 + LASXX= 405 LTotXX= 405 LenRXX= 405 + LTotAB= 598 MaxLAS= 6240 LenRXY= 6240 + NonZer= 7332 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 727541 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33387602 + LASXX= 126 LTotXX= 126 LenRXX= 1560 + LTotAB= 93 MaxLAS= 1560 LenRXY= 93 + NonZer= 1833 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 722549 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5767911165D-02 E2= -0.2149795047D-01 + alpha-beta T2 = 0.1390207399D-01 E2= -0.4983215356D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1010220879D+01 + E2 = -0.7305428906D-01 EUMP2 = -0.54461468526085D+02 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.54388414237D+02 E(PMP2)= -0.54461468526D+02 + Leave Link 804 at Wed Mar 27 11:19:14 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + MP4(R+Q)= 0.15259515D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9487988D-03 conv= 1.00D-05. + RLE energy= -0.0720256648 + E3= -0.14206278D-01 EROMP3= -0.54475674804D+02 + E4(SDQ)= -0.20633624D-02 ROMP4(SDQ)= -0.54477738166D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.72009826E-01 E(Corr)= -54.460424063 + NORM(A)= 0.10099150D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 8.1074335D-02 conv= 1.00D-05. + RLE energy= -0.0734765597 + DE(Corr)= -0.86010600E-01 E(CORR)= -54.474424837 Delta=-1.40D-02 + NORM(A)= 0.10103254D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 7.4400726D-02 conv= 1.00D-05. + RLE energy= 0.0400342716 + DE(Corr)= -0.86285568E-01 E(CORR)= -54.474699805 Delta=-2.75D-04 + NORM(A)= 0.10092941D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 5.8392449D-01 conv= 1.00D-05. + RLE energy= -0.0826959822 + DE(Corr)= -0.60744566E-01 E(CORR)= -54.449158803 Delta= 2.55D-02 + NORM(A)= 0.10131918D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 3.1396479D-02 conv= 1.00D-05. + RLE energy= -0.0985064582 + DE(Corr)= -0.88112081E-01 E(CORR)= -54.476526318 Delta=-2.74D-02 + NORM(A)= 0.10190402D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 4.2851531D-02 conv= 1.00D-05. + RLE energy= -0.0892516227 + DE(Corr)= -0.91108991E-01 E(CORR)= -54.479523228 Delta=-3.00D-03 + NORM(A)= 0.10154618D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 6.5378077D-04 conv= 1.00D-05. + RLE energy= -0.0893753035 + DE(Corr)= -0.89359727E-01 E(CORR)= -54.477773964 Delta= 1.75D-03 + NORM(A)= 0.10155089D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 6.1486308D-05 conv= 1.00D-05. + RLE energy= -0.0893960722 + DE(Corr)= -0.89385372E-01 E(CORR)= -54.477799609 Delta=-2.56D-05 + NORM(A)= 0.10155168D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 3.8870653D-05 conv= 1.00D-05. + RLE energy= -0.0893880713 + DE(Corr)= -0.89389641E-01 E(CORR)= -54.477803878 Delta=-4.27D-06 + NORM(A)= 0.10155138D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 6.4201782D-07 conv= 1.00D-05. + RLE energy= -0.0893879692 + DE(Corr)= -0.89387989E-01 E(CORR)= -54.477802226 Delta= 1.65D-06 + NORM(A)= 0.10155138D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 6.9301403D-08 conv= 1.00D-05. + RLE energy= -0.0893879678 + DE(Corr)= -0.89387968E-01 E(CORR)= -54.477802205 Delta= 2.06D-08 + NORM(A)= 0.10155138D+01 + CI/CC converged in 11 iterations to DelEn= 2.06D-08 Conv= 1.00D-07 ErrA1= 6.93D-08 Conv= 1.00D-05 + Largest amplitude= 3.96D-02 + Time for triples= 0.65 seconds. + T4(CCSD)= -0.63249250D-03 + T5(CCSD)= 0.17618923D-05 + CCSD(T)= -0.54478432936D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:19:21 2019, MaxMem= 33554432 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (T2G) + (EG) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237 + Alpha virt. eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668 + Alpha virt. eigenvalues -- 1.94668 1.94668 1.94668 1.94668 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237 + 1 1 N 1S 0.99764 -0.22253 0.00000 0.00000 0.00000 + 2 2S 0.01354 0.50008 0.00000 0.00000 0.00000 + 3 3S -0.00347 0.57881 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.67768 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.67768 + 6 4PZ 0.00000 0.00000 0.67768 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.46221 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.46221 + 9 5PZ 0.00000 0.00000 0.46221 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V + Eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668 + 1 1 N 1S 0.00000 0.00000 0.00000 -0.06783 0.00000 + 2 2S 0.00000 0.00000 0.00000 1.58436 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.54467 0.00000 + 4 4PX 0.00000 0.00000 -0.95687 0.00000 0.00000 + 5 4PY 0.00000 -0.95687 0.00000 0.00000 0.00000 + 6 4PZ -0.95687 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 1.07759 0.00000 0.00000 + 8 5PY 0.00000 1.07759 0.00000 0.00000 0.00000 + 9 5PZ 1.07759 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.99798 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.06348 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 1.94668 1.94668 1.94668 1.94668 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 -0.06348 + 11 6D+1 0.00000 1.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 1.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.99798 + 14 6D-2 1.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04481 + 2 2S -0.09778 0.25026 + 3 3S -0.13227 0.28940 0.33504 + 4 4PX 0.00000 0.00000 0.00000 0.45925 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31323 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31323 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.45925 + 7 5PX 0.00000 0.21364 + 8 5PY 0.00000 0.00000 0.21364 + 9 5PZ 0.31323 0.00000 0.00000 0.21364 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04481 + 2 2S -0.09778 0.25026 + 3 3S -0.13227 0.28940 0.33504 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08963 + 2 2S -0.04232 0.50052 + 3 3S -0.04807 0.46029 0.67007 + 4 4PX 0.00000 0.00000 0.00000 0.45925 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16356 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.16356 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.45925 + 7 5PX 0.00000 0.21364 + 8 5PY 0.00000 0.00000 0.21364 + 9 5PZ 0.16356 0.00000 0.00000 0.21364 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99923 0.99962 0.99962 0.00000 + 2 2S 0.91848 0.45924 0.45924 0.00000 + 3 3S 1.08228 0.54114 0.54114 0.00000 + 4 4PX 0.62280 0.62280 0.00000 0.62280 + 5 4PY 0.62280 0.62280 0.00000 0.62280 + 6 4PZ 0.62280 0.62280 0.00000 0.62280 + 7 5PX 0.37720 0.37720 0.00000 0.37720 + 8 5PY 0.37720 0.37720 0.00000 0.37720 + 9 5PZ 0.37720 0.37720 0.00000 0.37720 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 N 7.000000 + Atomic-Atomic Spin Densities. + 1 + 1 N 3.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 3.000000 + Electronic spatial extent (au): = 11.8610 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.3178 YY= -5.3178 ZZ= -5.3178 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.3034 YYYY= -4.3034 ZZZZ= -4.3034 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.4345 XXZZ= -1.4345 YYZZ= -1.4345 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.283379681135D+02 KE= 5.438818335516D+01 + Symmetry AG KE= 4.877155162659D+01 + Symmetry B1G KE= 4.656406044131D-61 + Symmetry B2G KE= 4.300068352712D-61 + Symmetry B3G KE= 4.018371778675D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 1.872210576190D+00 + Symmetry B2U KE= 1.872210576190D+00 + Symmetry B3U KE= 1.872210576190D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -15.670548 22.156698 + 2 (A1G)--O -1.148719 2.229078 + 3 (T1U)--O -0.562370 1.872211 + 4 (T1U)--O -0.562370 1.872211 + 5 (T1U)--O -0.562370 1.872211 + 6 (T1U)--V 0.880431 2.619158 + 7 (T1U)--V 0.880431 2.619158 + 8 (T1U)--V 0.880431 2.619158 + 9 (A1G)--V 0.987567 2.874541 + 10 (EG)--V 1.946683 2.859500 + 11 (T2G)--V 1.946683 2.859500 + 12 (T2G)--V 1.946683 2.859500 + 13 (T2G)--V 1.946683 2.859500 + 14 (EG)--V 1.946683 2.859500 + Total kinetic energy from orbitals= 6.000481508373D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:19:21 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\N1(4)\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,4\N\\Version=ES64L-G09R + evD.01\State=4-A1G\HF=-54.3884142\MP2=-54.4614685\MP3=-54.4756748\PUHF + =-54.3884142\PMP2-0=-54.4614685\MP4SDQ=-54.4777382\CCSD=-54.4778022\CC + SD(T)=-54.4784329\RMSD=2.593e-11\PG=OH [O(N1)]\\@ + + + NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A + SHORTER TIME THAN CHEMISTRY. + -- MARTIN HEINRICH KLOPROTH, 1791 + (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) + Job cpu time: 0 days 0 hours 0 minutes 5.8 seconds. + File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:19:21 2019. diff --git a/G09/Atoms/VDZ/Na.g09_zmat b/G09/Atoms/VDZ/Na.g09_zmat new file mode 100644 index 0000000..5da4012 --- /dev/null +++ b/G09/Atoms/VDZ/Na.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Na diff --git a/G09/Atoms/VDZ/Na.inp b/G09/Atoms/VDZ/Na.inp new file mode 100644 index 0000000..ff70e23 --- /dev/null +++ b/G09/Atoms/VDZ/Na.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +Na + + diff --git a/G09/Atoms/VDZ/Na.out b/G09/Atoms/VDZ/Na.out new file mode 100644 index 0000000..629563e --- /dev/null +++ b/G09/Atoms/VDZ/Na.out @@ -0,0 +1,577 @@ + Entering Gaussian System, Link 0=g09 + Input=Na.inp + Output=Na.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1692.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1693. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:19:21 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Na + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 23 + AtmWgt= 22.9897697 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 10.4000000 + NMagM= 2.2175200 + AtZNuc= 11.0000000 + Leave Link 101 at Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Na(2) + Framework group OH[O(Na)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.9730000000D-01 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions + 6 alpha electrons 5 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 18 RedAO= T EigKep= 3.46D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -161.623665963404 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Wed Mar 27 11:19:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -161.849538018426 + DIIS: error= 1.20D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.849538018426 IErMin= 1 ErrMin= 1.20D-02 + ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 2.76D-03 + IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.092 Goal= None Shift= 0.000 + GapD= 0.092 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=3.65D-03 MaxDP=2.22D-02 OVMax= 9.30D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -161.850353679259 Delta-E= -0.000815660833 Rises=F Damp=T + DIIS: error= 8.98D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.850353679259 IErMin= 2 ErrMin= 8.98D-03 + ErrMax= 8.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 2.76D-03 + IDIUse=3 WtCom= 9.10D-01 WtEn= 8.98D-02 + Coeff-Com: -0.319D+01 0.419D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.291D+01 0.391D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=2.95D-03 MaxDP=1.68D-02 DE=-8.16D-04 OVMax= 5.32D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -161.853019765186 Delta-E= -0.002666085927 Rises=F Damp=F + DIIS: error= 3.30D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.853019765186 IErMin= 3 ErrMin= 3.30D-04 + ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 1.60D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 + Coeff-Com: -0.171D+00 0.192D+00 0.979D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.171D+00 0.192D+00 0.979D+00 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.15D-04 MaxDP=1.33D-03 DE=-2.67D-03 OVMax= 2.46D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -161.853026584319 Delta-E= -0.000006819133 Rises=F Damp=F + DIIS: error= 2.84D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.853026584319 IErMin= 4 ErrMin= 2.84D-05 + ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 2.03D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.365D-01 0.505D-01-0.132D+00 0.112D+01 + Coeff: -0.365D-01 0.505D-01-0.132D+00 0.112D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=9.10D-06 MaxDP=1.25D-04 DE=-6.82D-06 OVMax= 1.79D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -161.853026641325 Delta-E= -0.000000057005 Rises=F Damp=F + DIIS: error= 4.40D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.853026641325 IErMin= 5 ErrMin= 4.40D-06 + ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 8.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01 + Coeff: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.49D-06 MaxDP=1.69D-05 DE=-5.70D-08 OVMax= 2.26D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -161.853026642250 Delta-E= -0.000000000925 Rises=F Damp=F + DIIS: error= 4.29D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.853026642250 IErMin= 6 ErrMin= 4.29D-07 + ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 2.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01 + Coeff: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.85D-07 MaxDP=2.33D-06 DE=-9.25D-10 OVMax= 1.93D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -161.853026642259 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.853026642259 IErMin= 7 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-15 BMatP= 1.87D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01 + Coeff-Com: 0.103D+01 + Coeff: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01 + Coeff: 0.103D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=7.62D-09 MaxDP=9.66D-08 DE=-8.70D-12 OVMax= 7.85D-09 + + SCF Done: E(ROHF) = -161.853026642 A.U. after 7 cycles + NFock= 7 Conv=0.76D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.618442173908D+02 PE=-3.897121852073D+02 EE= 6.601494117425D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 11:19:23 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.33D-05 + Largest core mixing into a valence orbital is 6.70D-05 + Range of M.O.s used for correlation: 6 18 + NBasis= 18 NAE= 6 NBE= 5 NFC= 5 NFV= 0 + NROrb= 13 NOA= 1 NOB= 0 NVA= 12 NVB= 13 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.3821633825D-12 + Leave Link 801 at Wed Mar 27 11:19:23 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33374890 + LASXX= 126 LTotXX= 126 LenRXX= 126 + LTotAB= 187 MaxLAS= 2470 LenRXY= 2470 + NonZer= 2782 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 723492 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000000000D+01 + E2 = -0.3821633825D-12 EUMP2 = -0.16185302664226D+03 + Leave Link 804 at Wed Mar 27 11:19:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + Illegal file or unit passed to FileIO. + FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140188255405048 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6160384 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4338351 4325376 5177344 4194304 4128768 4194328 + End 4390912 4337130 6160384 4194328 4128790 4194430 + End1 4390912 4337130 6160384 4194328 4128790 4194430 + Wr Pntr 4338351 4325376 5177344 4194304 4128768 4194430 + Rd Pntr 4338382 4325376 5177344 4194328 4128790 4194430 + Length 52561 11754 983040 24 22 102 + + Number 16 25 30 110 201 203 + Base 4128790 3997696 4915200 4063232 4194304 4128768 + End 4128955 3997708 4915212 4063244 4194430 4131238 + End1 4128955 4063232 4980736 4128768 4259840 4194304 + Wr Pntr 4128790 3997696 4915212 4063232 4194304 4128768 + Rd Pntr 4128955 3997708 4915212 4063232 4194304 4128768 + Length 165 12 12 12 126 2470 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725028 983044 1048598 2621470 2818219 + End1 524288 786432 1048576 1114112 2686976 2883584 + Wr Pntr 458752 720896 983040 1048576 2621440 2818048 + Rd Pntr 458752 720896 983040 1048576 2621470 2818048 + Length 1000 4132 4 22 30 171 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2753196 2687489 3014674 2949633 2424842 1638435 + End1 2818048 2752512 3080192 3014656 2490368 1703936 + Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Length 684 513 18 513 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145764 3080228 3342660 3408196 3473579 3539115 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145764 3080192 3342336 3407872 3473408 3538944 + Length 36 36 324 324 171 171 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3735723 3211435 3801259 3866795 3932484 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3801259 3866795 3932160 4456448 + Length 171 171 171 171 324 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587556 4653524 4718761 1376294 1245205 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587546 4653056 4718592 1376256 1245184 1900544 + Length 36 468 169 38 21 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4390912 + End 1441793 1185754 3604498 3670034 2163072 4390914 + End1 1507328 1245184 3670016 3735552 2228224 4456448 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Length 1 6106 18 18 384 2 + + Number 571 577 579 580 581 582 + Base 4338180 2097152 1310720 1769472 1835008 2031616 + End 4338351 2097204 1310728 1769768 1835376 2031670 + End1 4338351 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4338180 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4338180 2097152 1310720 1769472 1835008 2031616 + Length 171 52 8 296 368 54 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5111808 2490368 2555904 + End 1966082 2228230 786434 5112878 2490369 2555905 + End1 2031616 2293760 851968 5177344 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4337130 1703936 1114112 + End 3276836 4522010 2293957 4338180 1704194 1114153 + End1 3342336 4587520 2359296 4338180 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4337130 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4338180 1703936 1114112 + Length 36 26 197 1050 258 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2883908 4784154 2359355 1572870 4849667 4260488 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849667 4259840 + Length 324 26 59 6 3 648 + + Number 761 989 991 992 993 994 + Base 1507328 524288 655360 589824 393216 65536 + End 1507329 544288 661922 589833 393416 65566 + End1 1572864 589824 720896 655360 458752 131072 + Wr Pntr 1507328 524288 655360 589824 393216 65536 + Rd Pntr 1507328 524288 655360 589824 393216 65536 + Length 1 20000 6562 9 200 30 + + Number 995 996 997 998 999 1001 + Base 327680 196608 262144 131072 851968 4980736 + End 327700 196808 262236 131272 954472 4980807 + End1 393216 262144 327680 196608 983040 5046272 + Wr Pntr 327680 196608 262144 131272 851968 4980736 + Rd Pntr 327680 196608 262144 131272 851968 4980736 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5046272 + End 5046284 + End1 5111808 + Wr Pntr 5046284 + Rd Pntr 5046284 + Length 12 + + + dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 508 522 536 538 634 + Base 67194 65536 65766 66852 67023 65802 + End 131072 65566 65802 67023 67194 66852 + End1 131072 65566 65802 67023 67194 66852 + Wr Pntr 67194 65536 65766 66852 67023 65802 + Rd Pntr 67194 65536 65766 66852 67023 65802 + Length 63878 30 36 171 171 1050 + + Number 998 + Base 65566 + End 65766 + End1 65766 + Wr Pntr 65566 + Rd Pntr 65566 + Length 200 + + + dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 + defal = T LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 + Base 65536 + End 131072 + End1 131072 + Wr Pntr 65536 + Rd Pntr 65536 + Length 65536 + Error termination in NtrErr: + NtrErr Called from FileIO. diff --git a/G09/Atoms/VDZ/O.g09_zmat b/G09/Atoms/VDZ/O.g09_zmat new file mode 100644 index 0000000..3386c80 --- /dev/null +++ b/G09/Atoms/VDZ/O.g09_zmat @@ -0,0 +1,2 @@ +0,3 +O diff --git a/G09/Atoms/VDZ/O.inp b/G09/Atoms/VDZ/O.inp new file mode 100644 index 0000000..68bbf0f --- /dev/null +++ b/G09/Atoms/VDZ/O.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +O + + diff --git a/G09/Atoms/VDZ/O.out b/G09/Atoms/VDZ/O.out new file mode 100644 index 0000000..218c4a2 --- /dev/null +++ b/G09/Atoms/VDZ/O.out @@ -0,0 +1,791 @@ + Entering Gaussian System, Link 0=g09 + Input=O.inp + Output=O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1694.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1695. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:19:24 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 16 + AtmWgt= 15.9949146 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 8.0000000 + Leave Link 101 at Wed Mar 27 11:19:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry O(3) + Framework group OH[O(O)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:19:25 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 22 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:19:25 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 14 RedAO= T EigKep= 5.84D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 11:19:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:19:25 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -74.5907787606431 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) + Leave Link 401 at Wed Mar 27 11:19:26 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -74.7829191244388 + DIIS: error= 6.44D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -74.7829191244388 IErMin= 1 ErrMin= 6.44D-02 + ErrMax= 6.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02 + IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.302 Goal= None Shift= 0.000 + GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.89D-03 MaxDP=4.22D-02 OVMax= 1.26D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7869932800204 Delta-E= -0.004074155582 Rises=F Damp=F + DIIS: error= 9.24D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -74.7869932800204 IErMin= 2 ErrMin= 9.24D-03 + ErrMax= 9.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-04 BMatP= 2.12D-02 + IDIUse=3 WtCom= 9.08D-01 WtEn= 9.24D-02 + Coeff-Com: 0.831D-01 0.917D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.755D-01 0.925D+00 + Gap= 1.294 Goal= None Shift= 0.000 + RMSDP=1.64D-03 MaxDP=1.29D-02 DE=-4.07D-03 OVMax= 3.14D-03 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7874562606370 Delta-E= -0.000462980617 Rises=F Damp=F + DIIS: error= 2.94D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -74.7874562606370 IErMin= 3 ErrMin= 2.94D-03 + ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 6.78D-04 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02 + Coeff-Com: -0.191D-01 0.219D+00 0.801D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.186D-01 0.212D+00 0.806D+00 + Gap= 1.296 Goal= None Shift= 0.000 + RMSDP=4.65D-04 MaxDP=4.33D-03 DE=-4.63D-04 OVMax= 1.27D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7875110986707 Delta-E= -0.000054838034 Rises=F Damp=F + DIIS: error= 4.66D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -74.7875110986707 IErMin= 4 ErrMin= 4.66D-04 + ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 9.40D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03 + Coeff-Com: 0.463D-02-0.948D-01-0.317D+00 0.141D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.461D-02-0.943D-01-0.315D+00 0.141D+01 + Gap= 1.295 Goal= None Shift= 0.000 + RMSDP=1.14D-04 MaxDP=9.96D-04 DE=-5.48D-05 OVMax= 1.68D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7875130745805 Delta-E= -0.000001975910 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -74.7875130745805 IErMin= 5 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 1.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01 + Coeff: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01 + Gap= 1.295 Goal= None Shift= 0.000 + RMSDP=5.15D-07 MaxDP=4.29D-06 DE=-1.98D-06 OVMax= 1.33D-06 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7875130746427 Delta-E= -0.000000000062 Rises=F Damp=F + DIIS: error= 1.85D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -74.7875130746427 IErMin= 6 ErrMin= 1.85D-07 + ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 8.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01 + Coeff: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01 + Gap= 1.295 Goal= None Shift= 0.000 + RMSDP=3.12D-08 MaxDP=3.01D-07 DE=-6.22D-11 OVMax= 1.71D-07 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7875130746428 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.39D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -74.7875130746428 IErMin= 7 ErrMin= 1.39D-08 + ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 1.95D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01 + Coeff: 0.105D+01 + Gap= 1.295 Goal= None Shift= 0.000 + RMSDP=2.57D-09 MaxDP=2.37D-08 DE=-8.53D-14 OVMax= 5.30D-09 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -74.7875130746 A.U. after 7 cycles + NFock= 7 Conv=0.26D-08 -V/T= 1.9999 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.479160320690D+01 PE=-1.780637474974D+02 EE= 2.848463121582D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 11:19:26 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.69D-05 + Largest core mixing into a valence orbital is 1.27D-05 + Largest valence mixing into a core orbital is 8.95D-05 + Largest core mixing into a valence orbital is 5.53D-05 + Range of M.O.s used for correlation: 2 14 + NBasis= 14 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 13 NOA= 4 NOB= 2 NVA= 9 NVB= 11 + Singles contribution to E2= -0.3350905517D-02 + Leave Link 801 at Wed Mar 27 11:19:26 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33387710 + LASXX= 405 LTotXX= 405 LenRXX= 405 + LTotAB= 598 MaxLAS= 6240 LenRXY= 6240 + NonZer= 7332 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 727541 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33387710 + LASXX= 233 LTotXX= 233 LenRXX= 3120 + LTotAB= 165 MaxLAS= 3120 LenRXY= 165 + NonZer= 3666 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 724181 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4936090541D-02 E2= -0.2302590206D-01 + alpha-beta T2 = 0.1653934462D-01 E2= -0.7698836350D-01 + beta-beta T2 = 0.7087546152D-03 E2= -0.3227851291D-02 + ANorm= 0.1011527158D+01 + E2 = -0.1065930224D+00 EUMP2 = -0.74894106097005D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.74787513075D+02 E(PMP2)= -0.74894106097D+02 + Leave Link 804 at Wed Mar 27 11:19:27 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.14467316D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.6921483D-03 conv= 1.00D-05. + RLE energy= -0.1055707621 + E3= -0.13421150D-01 EROMP3= -0.74907527247D+02 + E4(SDQ)= -0.13699581D-02 ROMP4(SDQ)= -0.74908897205D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10555993 E(Corr)= -74.893073010 + NORM(A)= 0.10112883D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.4944961D-02 conv= 1.00D-05. + RLE energy= -0.1064737714 + DE(Corr)= -0.11881993 E(CORR)= -74.906333008 Delta=-1.33D-02 + NORM(A)= 0.10114857D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.0956872D-02 conv= 1.00D-05. + RLE energy= -0.1148352287 + DE(Corr)= -0.11896264 E(CORR)= -74.906475719 Delta=-1.43D-04 + NORM(A)= 0.10135000D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.2272677D-02 conv= 1.00D-05. + RLE energy= -0.1219776253 + DE(Corr)= -0.12041341 E(CORR)= -74.907926481 Delta=-1.45D-03 + NORM(A)= 0.10154811D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.9941881D-03 conv= 1.00D-05. + RLE energy= -0.1220010065 + DE(Corr)= -0.12166467 E(CORR)= -74.909177741 Delta=-1.25D-03 + NORM(A)= 0.10154960D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.8301123D-03 conv= 1.00D-05. + RLE energy= -0.1216067080 + DE(Corr)= -0.12167310 E(CORR)= -74.909186170 Delta=-8.43D-06 + NORM(A)= 0.10153816D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.0664200D-05 conv= 1.00D-05. + RLE energy= -0.1216054968 + DE(Corr)= -0.12160578 E(CORR)= -74.909118852 Delta= 6.73D-05 + NORM(A)= 0.10153811D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.9745401D-06 conv= 1.00D-05. + RLE energy= -0.1216055297 + DE(Corr)= -0.12160553 E(CORR)= -74.909118608 Delta= 2.44D-07 + NORM(A)= 0.10153811D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.8888348D-07 conv= 1.00D-05. + RLE energy= -0.1216055466 + DE(Corr)= -0.12160554 E(CORR)= -74.909118619 Delta=-1.02D-08 + NORM(A)= 0.10153811D+01 + CI/CC converged in 9 iterations to DelEn=-1.02D-08 Conv= 1.00D-07 ErrA1= 6.89D-07 Conv= 1.00D-05 + Largest amplitude= 5.43D-02 + Time for triples= 2.28 seconds. + T4(CCSD)= -0.78028988D-03 + T5(CCSD)= 0.87887713D-05 + CCSD(T)= -0.74909890120D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:19:37 2019, MaxMem= 33554432 cpu: 5.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745 + Alpha virt. eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919 + Alpha virt. eigenvalues -- 2.76919 2.83316 2.83316 2.85441 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745 + 1 1 O 1S 0.99738 -0.22961 0.00000 0.00000 0.00000 + 2 2S 0.01378 0.50848 0.00000 0.00000 0.00000 + 3 3S -0.00296 0.57285 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.70289 + 5 4PY 0.00000 0.00000 0.67009 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.70289 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.44145 + 8 5PY 0.00000 0.00000 0.47884 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.44145 0.00000 + 10 6D 0 -0.00016 -0.00074 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 -0.00029 -0.00129 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V (A1G)--V (EG)--V + Eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.07759 0.00000 + 2 2S 0.00000 0.00000 0.00000 1.57311 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.53537 0.00000 + 4 4PX 0.00000 -0.91736 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.94158 0.00000 0.00000 + 6 4PZ -0.91736 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 1.06805 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 1.05181 0.00000 0.00000 + 9 5PZ 1.06805 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00193 0.86603 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00334 -0.50000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 2.76919 2.83316 2.83316 2.85441 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00029 + 2 2S 0.00000 0.00000 0.00000 -0.00530 + 3 3S 0.00000 0.00000 0.00000 0.00677 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.50000 + 11 6D+1 1.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 1.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.86602 + 14 6D-2 0.00000 0.00000 1.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04748 + 2 2S -0.10301 0.25874 + 3 3S -0.13448 0.29124 0.32816 + 4 4PX 0.00000 0.00000 0.00000 0.49405 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31029 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.49405 + 7 5PX 0.00000 0.19487 + 8 5PY 0.00000 0.00000 0.22929 + 9 5PZ 0.31029 0.00000 0.00000 0.19487 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04748 + 2 2S -0.10301 0.25874 + 3 3S -0.13448 0.29124 0.32816 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.22929 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09496 + 2 2S -0.04639 0.51747 + 3 3S -0.04944 0.46145 0.65632 + 4 4PX 0.00000 0.00000 0.00000 0.49405 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.89805 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.15554 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32169 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.49405 + 7 5PX 0.00000 0.19487 + 8 5PY 0.00000 0.00000 0.45858 + 9 5PZ 0.15554 0.00000 0.00000 0.19487 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99913 0.99957 0.99957 0.00000 + 2 2S 0.93253 0.46627 0.46627 0.00000 + 3 3S 1.06833 0.53416 0.53416 0.00000 + 4 4PX 0.64959 0.64959 0.00000 0.64959 + 5 4PY 1.21973 0.60987 0.60987 0.00000 + 6 4PZ 0.64959 0.64959 0.00000 0.64959 + 7 5PX 0.35041 0.35041 0.00000 0.35041 + 8 5PY 0.78027 0.39013 0.39013 0.00000 + 9 5PZ 0.35041 0.35041 0.00000 0.35041 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 O 8.000000 + Atomic-Atomic Spin Densities. + 1 + 1 O 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 2.000000 + Electronic spatial extent (au): = 10.8967 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.5041 YY= -5.6483 ZZ= -4.5041 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3814 YY= -0.7628 ZZ= 0.3814 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2.7404 YYYY= -3.9814 ZZZZ= -2.7404 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.1203 XXZZ= -0.9135 YYZZ= -1.1203 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.780637476565D+02 KE= 7.479160320690D+01 + Symmetry AG KE= 6.464131927986D+01 + Symmetry B1G KE= 1.081951124988D-37 + Symmetry B2G KE=-9.950995787064D-54 + Symmetry B3G KE= 1.081951124988D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 2.617188198384D+00 + Symmetry B2U KE= 4.915907530271D+00 + Symmetry B3U KE= 2.617188198384D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -20.701163 29.225175 + 2 (A1G)--O -1.397942 3.095484 + 3 O -0.690871 2.457954 + 4 O -0.690871 2.617188 + 5 O -0.597451 2.617188 + 6 V 1.067888 3.330893 + 7 V 1.067888 3.330893 + 8 V 1.130644 3.490127 + 9 (A1G)--V 1.328560 3.953355 + 10 (EG)--V 2.769190 4.147500 + 11 (T2G)--V 2.769190 4.147500 + 12 (T2G)--V 2.833163 4.147500 + 13 (T2G)--V 2.833163 4.147500 + 14 (EG)--V 2.854412 4.147474 + Total kinetic energy from orbitals= 8.002597960367D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.956213 -3.912426 1.956213 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.9124 283.100 101.017 94.432 0.0000 1.0000 0.0000 + 1 O(17) Bbb 1.9562 -141.550 -50.509 -47.216 1.0000 0.0000 0.0000 + Bcc 1.9562 -141.550 -50.509 -47.216 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:19:37 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O1(3)\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R + evD.01\HF=-74.7875131\MP2=-74.8941061\MP3=-74.9075272\PUHF=-74.7875131 + \PMP2-0=-74.8941061\MP4SDQ=-74.9088972\CCSD=-74.9091186\CCSD(T)=-74.90 + 98901\RMSD=2.567e-09\PG=OH [O(O1)]\\@ + + + JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, + YOU FIND OUT IT'S YOUR LEASH. + Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:19:38 2019. diff --git a/G09/Atoms/VDZ/P.g09_zmat b/G09/Atoms/VDZ/P.g09_zmat new file mode 100644 index 0000000..cf585a3 --- /dev/null +++ b/G09/Atoms/VDZ/P.g09_zmat @@ -0,0 +1,2 @@ +0,4 +P diff --git a/G09/Atoms/VDZ/P.inp b/G09/Atoms/VDZ/P.inp new file mode 100644 index 0000000..f3a2eeb --- /dev/null +++ b/G09/Atoms/VDZ/P.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,4 +P + + diff --git a/G09/Atoms/VDZ/P.out b/G09/Atoms/VDZ/P.out new file mode 100644 index 0000000..8b3aca8 --- /dev/null +++ b/G09/Atoms/VDZ/P.out @@ -0,0 +1,893 @@ + Entering Gaussian System, Link 0=g09 + Input=P.inp + Output=P.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1696.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1697. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:19:38 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + P + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 31 + AtmWgt= 30.9737634 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 1.1316000 + AtZNuc= 15.0000000 + Leave Link 101 at Wed Mar 27 11:19:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry P(4) + Framework group OH[O(P)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:19:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.3730000000D+00 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions + 9 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:19:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 18 RedAO= T EigKep= 3.99D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Wed Mar 27 11:19:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:19:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -340.208137006352 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Wed Mar 27 11:19:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -340.701547148691 + DIIS: error= 4.77D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -340.701547148691 IErMin= 1 ErrMin= 4.77D-02 + ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02 + IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.606 Goal= None Shift= 0.000 + GapD= 0.606 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.01D-03 MaxDP=3.17D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E= -340.708877670215 Delta-E= -0.007330521525 Rises=F Damp=F + DIIS: error= 3.34D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -340.708877670215 IErMin= 2 ErrMin= 3.34D-03 + ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.12D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 + Coeff-Com: 0.215D-01 0.978D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.208D-01 0.979D+00 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=1.28D-03 MaxDP=1.24D-02 DE=-7.33D-03 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + E= -340.709007886145 Delta-E= -0.000130215929 Rises=F Damp=F + DIIS: error= 5.27D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -340.709007886145 IErMin= 3 ErrMin= 5.27D-04 + ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 1.02D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 + Coeff-Com: -0.575D-02 0.125D+00 0.880D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.572D-02 0.125D+00 0.881D+00 + Gap= 0.610 Goal= None Shift= 0.000 + RMSDP=2.15D-04 MaxDP=2.08D-03 DE=-1.30D-04 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + E= -340.709013836222 Delta-E= -0.000005950077 Rises=F Damp=F + DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -340.709013836222 IErMin= 4 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 5.40D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 + Coeff-Com: 0.756D-03-0.369D-01-0.154D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.755D-03-0.368D-01-0.154D+00 0.119D+01 + Gap= 0.610 Goal= None Shift= 0.000 + RMSDP=4.69D-05 MaxDP=5.57D-04 DE=-5.95D-06 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + E= -340.709013983644 Delta-E= -0.000000147422 Rises=F Damp=F + DIIS: error= 2.35D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -340.709013983644 IErMin= 5 ErrMin= 2.35D-06 + ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 6.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01 + Coeff: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01 + Gap= 0.610 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=1.34D-05 DE=-1.47D-07 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + E= -340.709013983764 Delta-E= -0.000000000120 Rises=F Damp=F + DIIS: error= 2.62D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -340.709013983764 IErMin= 6 ErrMin= 2.62D-08 + ErrMax= 2.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-15 BMatP= 8.05D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01 + Coeff: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01 + Gap= 0.610 Goal= None Shift= 0.000 + RMSDP=6.70D-09 MaxDP=7.96D-08 DE=-1.20D-10 OVMax= 0.00D+00 + + SCF Done: E(ROHF) = -340.709013984 A.U. after 6 cycles + NFock= 6 Conv=0.67D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 3.407085665742D+02 PE=-8.122314714796D+02 EE= 1.308138909217D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Wed Mar 27 11:19:40 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.26D-04 + Largest core mixing into a valence orbital is 1.90D-04 + Largest valence mixing into a core orbital is 4.12D-04 + Largest core mixing into a valence orbital is 2.76D-04 + Range of M.O.s used for correlation: 6 18 + NBasis= 18 NAE= 9 NBE= 6 NFC= 5 NFV= 0 + NROrb= 13 NOA= 4 NOB= 1 NVA= 9 NVB= 12 + Singles contribution to E2= -0.1481005852D-04 + Leave Link 801 at Wed Mar 27 11:19:40 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33375037 + LASXX= 405 LTotXX= 405 LenRXX= 405 + LTotAB= 598 MaxLAS= 9880 LenRXY= 9880 + NonZer= 11128 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 731181 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33375037 + LASXX= 126 LTotXX= 126 LenRXX= 2470 + LTotAB= 93 MaxLAS= 2470 LenRXY= 93 + NonZer= 2782 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 723459 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8502502051D-02 E2= -0.1728405437D-01 + alpha-beta T2 = 0.2491737658D-01 E2= -0.4620229456D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1016578712D+01 + E2 = -0.6350115899D-01 EUMP2 = -0.34077251514276D+03 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.34070901398D+03 E(PMP2)= -0.34077251514D+03 + Leave Link 804 at Wed Mar 27 11:19:40 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + MP4(R+Q)= 0.17009787D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2421974D-02 conv= 1.00D-05. + RLE energy= -0.0619253848 + E3= -0.15393964D-01 EROMP3= -0.34078790911D+03 + E4(SDQ)= -0.26089260D-02 ROMP4(SDQ)= -0.34079051803D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.61885272E-01 E(Corr)= -340.77089926 + NORM(A)= 0.10157425D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.1959556D-01 conv= 1.00D-05. + RLE energy= -0.0637746215 + DE(Corr)= -0.76953870E-01 E(CORR)= -340.78596785 Delta=-1.51D-02 + NORM(A)= 0.10167034D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.0814737D-01 conv= 1.00D-05. + RLE energy= -0.0722397834 + DE(Corr)= -0.77361927E-01 E(CORR)= -340.78637591 Delta=-4.08D-04 + NORM(A)= 0.10216039D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 5.6251114D-02 conv= 1.00D-05. + RLE energy= -0.0788560523 + DE(Corr)= -0.79307688E-01 E(CORR)= -340.78832167 Delta=-1.95D-03 + NORM(A)= 0.10259600D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.5282556D-02 conv= 1.00D-05. + RLE energy= -0.0836791482 + DE(Corr)= -0.80769495E-01 E(CORR)= -340.78978348 Delta=-1.46D-03 + NORM(A)= 0.10294159D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.4873634D-02 conv= 1.00D-05. + RLE energy= -0.0812637984 + DE(Corr)= -0.81808811E-01 E(CORR)= -340.79082279 Delta=-1.04D-03 + NORM(A)= 0.10276516D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 2.1087677D-04 conv= 1.00D-05. + RLE energy= -0.0812938894 + DE(Corr)= -0.81290334E-01 E(CORR)= -340.79030432 Delta= 5.18D-04 + NORM(A)= 0.10276749D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 2.7975688D-05 conv= 1.00D-05. + RLE energy= -0.0812976888 + DE(Corr)= -0.81297427E-01 E(CORR)= -340.79031141 Delta=-7.09D-06 + NORM(A)= 0.10276778D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 4.8628311D-06 conv= 1.00D-05. + RLE energy= -0.0812983835 + DE(Corr)= -0.81298261E-01 E(CORR)= -340.79031224 Delta=-8.33D-07 + NORM(A)= 0.10276783D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 4.8505221D-07 conv= 1.00D-05. + RLE energy= -0.0812984490 + DE(Corr)= -0.81298428E-01 E(CORR)= -340.79031241 Delta=-1.67D-07 + NORM(A)= 0.10276784D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 7.6269661D-08 conv= 1.00D-05. + RLE energy= -0.0812984396 + DE(Corr)= -0.81298442E-01 E(CORR)= -340.79031243 Delta=-1.43D-08 + NORM(A)= 0.10276784D+01 + CI/CC converged in 11 iterations to DelEn=-1.43D-08 Conv= 1.00D-07 ErrA1= 7.63D-08 Conv= 1.00D-05 + Largest amplitude= 6.42D-02 + Time for triples= 1.36 seconds. + T4(CCSD)= -0.10173483D-02 + T5(CCSD)= 0.47426830D-05 + CCSD(T)= -0.34079132503D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:19:50 2019, MaxMem= 33554432 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692 + Alpha occ. eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954 + Alpha virt. eigenvalues -- 0.48439 0.56854 0.56854 0.56854 0.61240 + Alpha virt. eigenvalues -- 0.61240 0.61240 0.61240 0.61240 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692 + 1 1 P 1S 1.00107 -0.27037 0.00000 0.00000 0.00000 + 2 2S -0.00391 1.03404 0.00000 0.00000 0.00000 + 3 3S 0.00063 0.03055 0.00000 0.00000 0.00000 + 4 4S -0.00032 -0.00997 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.99449 0.00000 + 6 5PY 0.00000 0.00000 0.99449 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99449 + 8 6PX 0.00000 0.00000 0.00000 0.01768 0.00000 + 9 6PY 0.00000 0.00000 0.01768 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01768 + 11 7PX 0.00000 0.00000 0.00000 -0.00207 0.00000 + 12 7PY 0.00000 0.00000 -0.00207 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V + Eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954 0.48439 + 1 1 P 1S 0.07422 0.00000 0.00000 0.00000 -0.10110 + 2 2S -0.28754 0.00000 0.00000 0.00000 -0.17002 + 3 3S 0.52160 0.00000 0.00000 0.00000 -1.85593 + 4 4S 0.55172 0.00000 0.00000 0.00000 1.89330 + 5 5PX 0.00000 0.00000 -0.24165 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.24165 0.00000 + 7 5PZ 0.00000 -0.24165 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.56319 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.56319 0.00000 + 10 6PZ 0.00000 0.56319 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.56907 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.56907 0.00000 + 13 7PZ 0.00000 0.56907 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.56854 0.56854 0.56854 0.61240 0.61240 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX -0.30107 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.30107 0.00000 0.00000 + 7 5PZ 0.00000 -0.30107 0.00000 0.00000 0.00000 + 8 6PX 1.26473 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 1.26473 0.00000 0.00000 + 10 6PZ 0.00000 1.26473 0.00000 0.00000 0.00000 + 11 7PX -1.19004 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -1.19004 0.00000 0.00000 + 13 7PZ 0.00000 -1.19004 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 16 17 18 + (T2G)--V (EG)--V (EG)--V + Eigenvalues -- 0.61240 0.61240 0.61240 + 1 1 P 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.15983 0.98715 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 1.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.98715 0.15983 + 18 8D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08075 + 2 2S -0.30483 1.15194 + 3 3S 0.03108 -0.11839 0.27300 + 4 4S 0.04332 -0.16894 0.28747 0.30449 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.04740 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.11852 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13958 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.04740 + 7 5PZ 0.00000 1.04740 + 8 6PX 0.00000 0.00000 0.31750 + 9 6PY -0.11852 0.00000 0.00000 0.31750 + 10 6PZ 0.00000 -0.11852 0.00000 0.00000 0.31750 + 11 7PX 0.00000 0.00000 0.32046 0.00000 0.00000 + 12 7PY -0.13958 0.00000 0.00000 0.32046 0.00000 + 13 7PZ 0.00000 -0.13958 0.00000 0.00000 0.32046 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.32384 + 12 7PY 0.00000 0.32384 + 13 7PZ 0.00000 0.00000 0.32384 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08075 + 2 2S -0.30483 1.15194 + 3 3S 0.03108 -0.11839 0.27300 + 4 4S 0.04332 -0.16894 0.28747 0.30449 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98900 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01758 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00206 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.98900 + 7 5PZ 0.00000 0.98900 + 8 6PX 0.00000 0.00000 0.00031 + 9 6PY 0.01758 0.00000 0.00000 0.00031 + 10 6PZ 0.00000 0.01758 0.00000 0.00000 0.00031 + 11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 12 7PY -0.00206 0.00000 0.00000 -0.00004 0.00000 + 13 7PZ 0.00000 -0.00206 0.00000 0.00000 -0.00004 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.16151 + 2 2S -0.16253 2.30387 + 3 3S -0.00238 -0.04197 0.54600 + 4 4S 0.00346 -0.09576 0.48899 0.60898 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.03640 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03185 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01262 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.03640 + 7 5PZ 0.00000 2.03640 + 8 6PX 0.00000 0.00000 0.31781 + 9 6PY -0.03185 0.00000 0.00000 0.31781 + 10 6PZ 0.00000 -0.03185 0.00000 0.00000 0.31781 + 11 7PX 0.00000 0.00000 0.20544 0.00000 0.00000 + 12 7PY -0.01262 0.00000 0.00000 0.20544 0.00000 + 13 7PZ 0.00000 -0.01262 0.00000 0.00000 0.20544 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.32384 + 12 7PY 0.00000 0.32384 + 13 7PZ 0.00000 0.00000 0.32384 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00006 1.00003 1.00003 0.00000 + 2 2S 2.00362 1.00181 1.00181 0.00000 + 3 3S 0.99065 0.49532 0.49532 0.00000 + 4 4S 1.00567 0.50284 0.50284 0.00000 + 5 5PX 1.99194 0.99757 0.99437 0.00320 + 6 5PY 1.99194 0.99757 0.99437 0.00320 + 7 5PZ 1.99194 0.99757 0.99437 0.00320 + 8 6PX 0.49140 0.48557 0.00584 0.47973 + 9 6PY 0.49140 0.48557 0.00584 0.47973 + 10 6PZ 0.49140 0.48557 0.00584 0.47973 + 11 7PX 0.51666 0.51686 -0.00020 0.51707 + 12 7PY 0.51666 0.51686 -0.00020 0.51707 + 13 7PZ 0.51666 0.51686 -0.00020 0.51707 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 P 15.000000 + Atomic-Atomic Spin Densities. + 1 + 1 P 3.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.000000 3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 3.000000 + Electronic spatial extent (au): = 29.8862 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.3993 YY= -13.3993 ZZ= -13.3993 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.2492 YYYY= -20.2492 ZZZZ= -20.2492 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.7497 XXZZ= -6.7497 YYZZ= -6.7497 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.122314721916D+02 KE= 3.407085665742D+02 + Symmetry AG KE= 2.479541272420D+02 + Symmetry B1G KE= 4.584374935763D-61 + Symmetry B2G KE= 3.746237604844D-61 + Symmetry B3G KE= 5.809773492168D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 3.091814644406D+01 + Symmetry B2U KE= 3.091814644406D+01 + Symmetry B3U KE= 3.091814644406D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -79.976378 106.215874 + 2 (A1G)--O -7.518720 15.876918 + 3 (T1U)--O -5.416915 14.775476 + 4 (T1U)--O -5.416915 14.775476 + 5 (T1U)--O -5.416915 14.775476 + 6 (A1G)--O -0.833481 1.884271 + 7 (T1U)--O -0.389536 1.367194 + 8 (T1U)--O -0.389536 1.367194 + 9 (T1U)--O -0.389536 1.367194 + 10 (A1G)--V 0.484390 2.144541 + 11 (T1U)--V 0.568545 2.294804 + 12 (T1U)--V 0.568545 2.294804 + 13 (T1U)--V 0.568545 2.294804 + 14 (T2G)--V 0.612397 1.305500 + 15 (T2G)--V 0.612397 1.305500 + 16 (T2G)--V 0.612397 1.305500 + 17 (EG)--V 0.612397 1.305500 + 18 (EG)--V 0.612397 1.305500 + Total kinetic energy from orbitals= 3.448101473174D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:19:50 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\P1(4)\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,4\P\\Version=ES64L-G09R + evD.01\State=4-A1G\HF=-340.709014\MP2=-340.7725151\MP3=-340.7879091\PU + HF=-340.709014\PMP2-0=-340.7725151\MP4SDQ=-340.790518\CCSD=-340.790312 + 4\CCSD(T)=-340.791325\RMSD=6.704e-09\PG=OH [O(P1)]\\@ + + + There are more things in heaven and earth, Horatio, + than are dreamt of in your philosophy. + -- Hamlet, Act I, Scene 5 + Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. + File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:19:50 2019. diff --git a/G09/Atoms/VDZ/S.g09_zmat b/G09/Atoms/VDZ/S.g09_zmat new file mode 100644 index 0000000..e217193 --- /dev/null +++ b/G09/Atoms/VDZ/S.g09_zmat @@ -0,0 +1,2 @@ +0,3 +S diff --git a/G09/Atoms/VDZ/S.inp b/G09/Atoms/VDZ/S.inp new file mode 100644 index 0000000..42051c5 --- /dev/null +++ b/G09/Atoms/VDZ/S.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +S + + diff --git a/G09/Atoms/VDZ/S.out b/G09/Atoms/VDZ/S.out new file mode 100644 index 0000000..0dda8dc --- /dev/null +++ b/G09/Atoms/VDZ/S.out @@ -0,0 +1,917 @@ + Entering Gaussian System, Link 0=g09 + Input=S.inp + Output=S.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1698.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1699. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:19:50 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 32 + AtmWgt= 31.9720718 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 16.0000000 + Leave Link 101 at Wed Mar 27 11:19:51 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry S(3) + Framework group OH[O(S)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:19:51 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.4790000000D+00 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:19:51 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 18 RedAO= T EigKep= 4.01D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Wed Mar 27 11:19:51 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:19:51 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -396.991489102588 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) + Leave Link 401 at Wed Mar 27 11:19:52 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -397.486200998649 + DIIS: error= 5.48D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -397.486200998649 IErMin= 1 ErrMin= 5.48D-02 + ErrMax= 5.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-02 BMatP= 2.55D-02 + IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.787 Goal= None Shift= 0.000 + GapD= 0.787 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.24D-03 MaxDP=3.24D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.492726442815 Delta-E= -0.006525444166 Rises=F Damp=F + DIIS: error= 2.61D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -397.492726442815 IErMin= 2 ErrMin= 2.61D-03 + ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-05 BMatP= 2.55D-02 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 + Coeff-Com: 0.987D-02 0.990D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.961D-02 0.990D+00 + Gap= 0.789 Goal= None Shift= 0.000 + RMSDP=9.58D-04 MaxDP=8.24D-03 DE=-6.53D-03 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.492832514198 Delta-E= -0.000106071383 Rises=F Damp=F + DIIS: error= 6.68D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -397.492832514198 IErMin= 3 ErrMin= 6.68D-04 + ErrMax= 6.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-06 BMatP= 8.51D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.68D-03 + Coeff-Com: -0.603D-02 0.156D+00 0.850D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.599D-02 0.155D+00 0.851D+00 + Gap= 0.789 Goal= None Shift= 0.000 + RMSDP=2.13D-04 MaxDP=2.62D-03 DE=-1.06D-04 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.492839299305 Delta-E= -0.000006785107 Rises=F Damp=F + DIIS: error= 1.21D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -397.492839299305 IErMin= 4 ErrMin= 1.21D-04 + ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 7.05D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 + Coeff-Com: 0.111D-02-0.502D-01-0.186D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.111D-02-0.501D-01-0.186D+00 0.123D+01 + Gap= 0.789 Goal= None Shift= 0.000 + RMSDP=5.02D-05 MaxDP=5.23D-04 DE=-6.79D-06 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.492839607204 Delta-E= -0.000000307899 Rises=F Damp=F + DIIS: error= 9.38D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -397.492839607204 IErMin= 5 ErrMin= 9.38D-06 + ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01 + Coeff: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01 + Gap= 0.789 Goal= None Shift= 0.000 + RMSDP=4.90D-06 MaxDP=4.50D-05 DE=-3.08D-07 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.492839610018 Delta-E= -0.000000002813 Rises=F Damp=F + DIIS: error= 1.25D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -397.492839610018 IErMin= 6 ErrMin= 1.25D-06 + ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 1.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01 + Coeff: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01 + Gap= 0.789 Goal= None Shift= 0.000 + RMSDP=5.69D-07 MaxDP=5.83D-06 DE=-2.81D-09 OVMax= 0.00D+00 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.492839610047 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 1.46D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -397.492839610047 IErMin= 7 ErrMin= 1.46D-08 + ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-15 BMatP= 1.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01 + Coeff: 0.105D+01 + Gap= 0.789 Goal= None Shift= 0.000 + RMSDP=4.90D-09 MaxDP=3.81D-08 DE=-2.92D-11 OVMax= 0.00D+00 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -397.492839610 A.U. after 7 cycles + NFock= 7 Conv=0.49D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.974955882044D+02 PE=-9.469200303969D+02 EE= 1.519316025824D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 11:19:52 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.07D-04 + Largest core mixing into a valence orbital is 1.78D-04 + Largest valence mixing into a core orbital is 3.67D-04 + Largest core mixing into a valence orbital is 2.38D-04 + Range of M.O.s used for correlation: 6 18 + NBasis= 18 NAE= 9 NBE= 7 NFC= 5 NFV= 0 + NROrb= 13 NOA= 4 NOB= 2 NVA= 9 NVB= 11 + Singles contribution to E2= -0.2688132712D-02 + Leave Link 801 at Wed Mar 27 11:19:53 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33375145 + LASXX= 405 LTotXX= 405 LenRXX= 405 + LTotAB= 598 MaxLAS= 9880 LenRXY= 9880 + NonZer= 11128 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 731181 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33375145 + LASXX= 233 LTotXX= 233 LenRXX= 4940 + LTotAB= 165 MaxLAS= 4940 LenRXY= 165 + NonZer= 5564 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 726001 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7438052654D-02 E2= -0.1812352004D-01 + alpha-beta T2 = 0.2764316009D-01 E2= -0.6504065043D-01 + beta-beta T2 = 0.1206343618D-02 E2= -0.2702214633D-02 + ANorm= 0.1018776665D+01 + E2 = -0.8855451781D-01 EUMP2 = -0.39758139412786D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.39749283961D+03 E(PMP2)= -0.39758139413D+03 + Leave Link 804 at Wed Mar 27 11:19:53 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.17538937D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3220376D-02 conv= 1.00D-05. + RLE energy= -0.0869303441 + E3= -0.15903964D-01 EROMP3= -0.39759729809D+03 + E4(SDQ)= -0.19296582D-02 ROMP4(SDQ)= -0.39759922775D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.86898785E-01 E(Corr)= -397.57973840 + NORM(A)= 0.10180685D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2549652D-01 conv= 1.00D-05. + RLE energy= -0.0892370467 + DE(Corr)= -0.10252641 E(CORR)= -397.59536602 Delta=-1.56D-02 + NORM(A)= 0.10190350D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1096084D-01 conv= 1.00D-05. + RLE energy= -0.0982346600 + DE(Corr)= -0.10295776 E(CORR)= -397.59579737 Delta=-4.31D-04 + NORM(A)= 0.10232068D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.3165098D-02 conv= 1.00D-05. + RLE energy= -0.1053707373 + DE(Corr)= -0.10482146 E(CORR)= -397.59766107 Delta=-1.86D-03 + NORM(A)= 0.10269552D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.1819949D-03 conv= 1.00D-05. + RLE energy= -0.1078121937 + DE(Corr)= -0.10625336 E(CORR)= -397.59909297 Delta=-1.43D-03 + NORM(A)= 0.10283249D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.6595908D-03 conv= 1.00D-05. + RLE energy= -0.1064693658 + DE(Corr)= -0.10673807 E(CORR)= -397.59957768 Delta=-4.85D-04 + NORM(A)= 0.10275664D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.9131594D-05 conv= 1.00D-05. + RLE energy= -0.1064762430 + DE(Corr)= -0.10647187 E(CORR)= -397.59931148 Delta= 2.66D-04 + NORM(A)= 0.10275712D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.4446579D-05 conv= 1.00D-05. + RLE energy= -0.1064732366 + DE(Corr)= -0.10647401 E(CORR)= -397.59931362 Delta=-2.13D-06 + NORM(A)= 0.10275693D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.2153485D-06 conv= 1.00D-05. + RLE energy= -0.1064732696 + DE(Corr)= -0.10647326 E(CORR)= -397.59931287 Delta= 7.45D-07 + NORM(A)= 0.10275694D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.0776321D-07 conv= 1.00D-05. + RLE energy= -0.1064732858 + DE(Corr)= -0.10647328 E(CORR)= -397.59931289 Delta=-1.78D-08 + NORM(A)= 0.10275694D+01 + CI/CC converged in 10 iterations to DelEn=-1.78D-08 Conv= 1.00D-07 ErrA1= 6.08D-07 Conv= 1.00D-05 + Largest amplitude= 5.31D-02 + Time for triples= 1.81 seconds. + T4(CCSD)= -0.11648048D-02 + T5(CCSD)= -0.21002753D-04 + CCSD(T)= -0.39760049870D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:20:03 2019, MaxMem= 33554432 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959 + Alpha occ. eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922 + Alpha virt. eigenvalues -- 0.62433 0.63629 0.63629 0.67721 0.72823 + Alpha virt. eigenvalues -- 0.72823 0.77194 0.77194 0.78637 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959 + 1 1 S 1S 1.00126 -0.27515 0.00000 0.00000 0.00000 + 2 2S -0.00450 1.03533 0.00000 0.00000 0.00000 + 3 3S 0.00070 0.03237 0.00000 0.00000 0.00000 + 4 4S -0.00036 -0.00966 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.99613 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.99613 + 7 5PZ 0.00000 0.00000 0.99709 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.01168 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.01168 + 10 6PZ 0.00000 0.00000 0.00865 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.00065 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00065 + 13 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 14 8D 0 -0.00001 -0.00013 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O O O O (T2G)--V + Eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922 0.62433 + 1 1 S 1S 0.07992 0.00000 0.00000 0.00000 -0.11104 + 2 2S -0.29701 0.00000 0.00000 0.00000 -0.20373 + 3 3S 0.51904 0.00000 0.00000 0.00000 -1.84636 + 4 4S 0.55699 0.00000 0.00000 0.00000 1.89090 + 5 5PX 0.00000 0.00000 0.00000 -0.26291 0.00000 + 6 5PY 0.00000 0.00000 -0.26291 0.00000 0.00000 + 7 5PZ 0.00000 -0.25282 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.62459 0.00000 + 9 6PY 0.00000 0.00000 0.62459 0.00000 0.00000 + 10 6PZ 0.00000 0.59201 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.51875 0.00000 + 12 7PY 0.00000 0.00000 0.51875 0.00000 0.00000 + 13 7PZ 0.00000 0.55016 0.00000 0.00000 0.00000 + 14 8D 0 0.00226 0.00000 0.00000 0.00000 0.01680 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V (T2G)--V (T2G)--V + Eigenvalues -- 0.63629 0.63629 0.67721 0.72823 0.72823 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX -0.30266 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.30266 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.30804 0.00000 0.00000 + 8 6PX 1.21903 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 1.21903 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 1.23521 0.00000 0.00000 + 11 7PX -1.18928 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -1.18928 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -1.17508 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000 + 16 17 18 + (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.77194 0.77194 0.78637 + 1 1 S 1S 0.00000 0.00000 0.00166 + 2 2S 0.00000 0.00000 0.00423 + 3 3S 0.00000 0.00000 0.02985 + 4 4S 0.00000 0.00000 -0.03303 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.99986 + 15 8D+1 0.00000 1.00000 0.00000 + 16 8D-1 1.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08462 + 2 2S -0.31312 1.16015 + 3 3S 0.03328 -0.12065 0.27045 + 4 4S 0.04681 -0.17544 0.28879 0.31034 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.06140 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.15258 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13703 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00021 -0.00080 0.00117 0.00126 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.06140 + 7 5PZ 0.00000 1.05811 + 8 6PX 0.00000 0.00000 0.39025 + 9 6PY -0.15258 0.00000 0.00000 0.39025 + 10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055 + 11 7PX 0.00000 0.00000 0.32400 0.00000 0.00000 + 12 7PY -0.13703 0.00000 0.00000 0.32400 0.00000 + 13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.26911 + 12 7PY 0.00000 0.26911 + 13 7PZ 0.00000 0.00000 0.30268 + 14 8D 0 0.00000 0.00000 0.00000 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08462 + 2 2S -0.31312 1.16015 + 3 3S 0.03328 -0.12065 0.27045 + 4 4S 0.04681 -0.17544 0.28879 0.31034 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99227 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01163 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00065 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00021 -0.00080 0.00117 0.00126 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99227 + 7 5PZ 0.00000 1.05811 + 8 6PX 0.00000 0.00000 0.00014 + 9 6PY 0.01163 0.00000 0.00000 0.00014 + 10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055 + 11 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 12 7PY -0.00065 0.00000 0.00000 -0.00001 0.00000 + 13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.30268 + 14 8D 0 0.00000 0.00000 0.00000 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16924 + 2 2S -0.17018 2.32029 + 3 3S -0.00305 -0.04137 0.54089 + 4 4S 0.00406 -0.10421 0.48919 0.62067 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.05367 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04673 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01229 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.05367 + 7 5PZ 0.00000 2.11623 + 8 6PX 0.00000 0.00000 0.39039 + 9 6PY -0.04673 0.00000 0.00000 0.39039 + 10 6PZ 0.00000 -0.09352 0.00000 0.00000 0.70110 + 11 7PX 0.00000 0.00000 0.20244 0.00000 0.00000 + 12 7PY -0.01229 0.00000 0.00000 0.20244 0.00000 + 13 7PZ 0.00000 -0.02483 0.00000 0.00000 0.40701 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.26911 + 12 7PY 0.00000 0.26911 + 13 7PZ 0.00000 0.00000 0.60536 + 14 8D 0 0.00000 0.00000 0.00000 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00007 1.00004 1.00004 0.00000 + 2 2S 2.00453 1.00227 1.00227 0.00000 + 3 3S 0.98566 0.49283 0.49283 0.00000 + 4 4S 1.00972 0.50486 0.50486 0.00000 + 5 5PX 1.99465 0.99858 0.99607 0.00250 + 6 5PY 1.99465 0.99858 0.99607 0.00250 + 7 5PZ 1.99788 0.99894 0.99894 0.00000 + 8 6PX 0.54610 0.54211 0.00399 0.53812 + 9 6PY 0.54610 0.54211 0.00399 0.53812 + 10 6PZ 1.01459 0.50729 0.50729 0.00000 + 11 7PX 0.45925 0.45931 -0.00006 0.45937 + 12 7PY 0.45925 0.45931 -0.00006 0.45937 + 13 7PZ 0.98753 0.49377 0.49377 0.00000 + 14 8D 0 0.00001 0.00001 0.00001 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 S 16.000000 + Atomic-Atomic Spin Densities. + 1 + 1 S 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 2.000000 + Electronic spatial extent (au): = 28.7621 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.9403 YY= -11.9403 ZZ= -14.8054 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9550 YY= 0.9550 ZZ= -1.9100 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.1470 YYYY= -14.1470 ZZZZ= -20.4837 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.7157 XXZZ= -5.7718 YYZZ= -5.7718 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-9.469200301090D+02 KE= 3.974955882044D+02 + Symmetry AG KE= 2.847376377888D+02 + Symmetry B1G KE= 1.608954255529D-54 + Symmetry B2G KE= 9.622882001129D-38 + Symmetry B3G KE= 9.622882001128D-38 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 3.871427061647D+01 + Symmetry B2U KE= 3.702183989956D+01 + Symmetry B3U KE= 3.702183989956D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -92.008779 121.179673 + 2 (A1G)--O -9.008833 18.723722 + 3 (T1U)--O -6.701161 17.610602 + 4 (T1U)--O -6.701161 17.579588 + 5 (T1U)--O -6.679589 17.579588 + 6 (A1G)--O -0.981910 2.465424 + 7 O -0.476533 1.746533 + 8 O -0.476533 1.862664 + 9 O -0.419216 1.862664 + 10 (T2G)--V 0.624327 2.856821 + 11 V 0.636294 2.722838 + 12 V 0.636294 2.722838 + 13 V 0.677209 2.807954 + 14 (T2G)--V 0.728229 1.676500 + 15 (T2G)--V 0.728229 1.676500 + 16 (T2G)--V 0.771941 1.676500 + 17 (T2G)--V 0.771941 1.676500 + 18 (T2G)--V 0.786368 1.676643 + Total kinetic energy from orbitals= 4.012209157553D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.989381 1.989381 -3.978762 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.9788 -163.126 -58.207 -54.413 0.0000 0.0000 1.0000 + 1 S(33) Bbb 1.9894 81.563 29.104 27.206 1.0000 0.0000 0.0000 + Bcc 1.9894 81.563 29.104 27.206 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:20:03 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\S1(3)\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\S\\Version=ES64L-G09R + evD.01\HF=-397.4928396\MP2=-397.5813941\MP3=-397.5972981\PUHF=-397.492 + 8396\PMP2-0=-397.5813941\MP4SDQ=-397.5992278\CCSD=-397.5993129\CCSD(T) + =-397.6004987\RMSD=4.900e-09\PG=OH [O(S1)]\\@ + + + ALL MEN WHO EXPLORE + DEPLORE + THAT FRUSTRATING HURDLE + THE GIRDLE. + + -- COLIN FLETCHER + Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:20:03 2019. diff --git a/G09/Atoms/VDZ/Si.g09_zmat b/G09/Atoms/VDZ/Si.g09_zmat new file mode 100644 index 0000000..b3efce4 --- /dev/null +++ b/G09/Atoms/VDZ/Si.g09_zmat @@ -0,0 +1,2 @@ +0,3 +Si diff --git a/G09/Atoms/VDZ/Si.inp b/G09/Atoms/VDZ/Si.inp new file mode 100644 index 0000000..dfe32ac --- /dev/null +++ b/G09/Atoms/VDZ/Si.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +Si + + diff --git a/G09/Atoms/VDZ/Si.out b/G09/Atoms/VDZ/Si.out new file mode 100644 index 0000000..40c7a62 --- /dev/null +++ b/G09/Atoms/VDZ/Si.out @@ -0,0 +1,987 @@ + Entering Gaussian System, Link 0=g09 + Input=Si.inp + Output=Si.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1708.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1709. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:20:03 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 28 + AtmWgt= 27.9769284 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 14.0000000 + Leave Link 101 at Wed Mar 27 11:20:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Si(3) + Framework group OH[O(Si)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:20:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2750000000D+00 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions + 8 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:20:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 18 RedAO= T EigKep= 4.01D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Wed Mar 27 11:20:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:20:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -288.437399609051 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) + (T2G) (T2G) + Leave Link 401 at Wed Mar 27 11:20:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -288.840488363680 + DIIS: error= 4.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -288.840488363680 IErMin= 1 ErrMin= 4.06D-02 + ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 1.53D-02 + IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.084 Goal= None Shift= 0.000 + GapD= 0.084 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=4.12D-03 MaxDP=2.42D-02 OVMax= 7.48D-03 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.841934400258 Delta-E= -0.001446036578 Rises=F Damp=T + DIIS: error= 3.03D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -288.841934400258 IErMin= 2 ErrMin= 3.03D-02 + ErrMax= 3.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-03 BMatP= 1.53D-02 + IDIUse=3 WtCom= 6.97D-01 WtEn= 3.03D-01 + Coeff-Com: -0.281D+01 0.381D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.196D+01 0.296D+01 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=2.55D-03 MaxDP=1.41D-02 DE=-1.45D-03 OVMax= 3.02D-05 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846188067685 Delta-E= -0.004253667427 Rises=F Damp=F + DIIS: error= 3.07D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -288.846188067685 IErMin= 3 ErrMin= 3.07D-03 + ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 8.44D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 + Coeff-Com: -0.116D+01 0.154D+01 0.623D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.112D+01 0.149D+01 0.634D+00 + Gap= 0.077 Goal= None Shift= 0.000 + RMSDP=8.02D-04 MaxDP=9.92D-03 DE=-4.25D-03 OVMax= 1.39D-04 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846367670229 Delta-E= -0.000179602544 Rises=F Damp=F + DIIS: error= 1.64D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -288.846367670229 IErMin= 4 ErrMin= 1.64D-03 + ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 1.33D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 + Coeff-Com: -0.254D+00 0.348D+00-0.687D+00 0.159D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.250D+00 0.342D+00-0.676D+00 0.158D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=6.93D-04 MaxDP=8.22D-03 DE=-1.80D-04 OVMax= 1.28D-05 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846432206881 Delta-E= -0.000064536651 Rises=F Damp=F + DIIS: error= 4.03D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -288.846432206881 IErMin= 5 ErrMin= 4.03D-04 + ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.47D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 + Coeff-Com: 0.597D-01-0.811D-01 0.905D-01-0.619D+00 0.155D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.595D-01-0.808D-01 0.901D-01-0.617D+00 0.155D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=2.96D-04 MaxDP=3.34D-03 DE=-6.45D-05 OVMax= 1.12D-05 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846436619303 Delta-E= -0.000004412422 Rises=F Damp=F + DIIS: error= 8.53D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -288.846436619303 IErMin= 6 ErrMin= 8.53D-05 + ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 2.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01 + Coeff: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=4.52D-05 MaxDP=5.40D-04 DE=-4.41D-06 OVMax= 1.90D-06 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846436796349 Delta-E= -0.000000177047 Rises=F Damp=F + DIIS: error= 2.22D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -288.846436796349 IErMin= 7 ErrMin= 2.22D-06 + ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 9.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00 + Coeff-Com: 0.117D+01 + Coeff: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00 + Coeff: 0.117D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=1.08D-06 MaxDP=1.30D-05 DE=-1.77D-07 OVMax= 1.98D-07 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846436796475 Delta-E= -0.000000000126 Rises=F Damp=F + DIIS: error= 2.61D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -288.846436796475 IErMin= 8 ErrMin= 2.61D-07 + ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-13 BMatP= 6.58D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02 + Coeff-Com: -0.175D-01 0.102D+01 + Coeff: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02 + Coeff: -0.175D-01 0.102D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=1.76D-06 DE=-1.26D-10 OVMax= 3.22D-09 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846436796477 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 6.97D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -288.846436796477 IErMin= 9 ErrMin= 6.97D-09 + ErrMax= 6.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-16 BMatP= 8.59D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03 + Coeff-Com: 0.251D-03-0.777D-01 0.108D+01 + Coeff: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03 + Coeff: 0.251D-03-0.777D-01 0.108D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=4.03D-09 MaxDP=4.76D-08 DE=-1.71D-12 OVMax= 2.28D-10 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -288.846436796 A.U. after 9 cycles + NFock= 9 Conv=0.40D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.888459701522D+02 PE=-6.894227624747D+02 EE= 1.117303555260D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 11:20:05 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.21D-04 + Largest core mixing into a valence orbital is 1.35D-04 + Largest valence mixing into a core orbital is 2.61D-04 + Largest core mixing into a valence orbital is 1.75D-04 + Range of M.O.s used for correlation: 6 18 + NBasis= 18 NAE= 8 NBE= 6 NFC= 5 NFV= 0 + NROrb= 13 NOA= 3 NOB= 1 NVA= 10 NVB= 12 + Singles contribution to E2= -0.2208130719D-02 + Leave Link 801 at Wed Mar 27 11:20:06 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 3 LenV= 33375041 + LASXX= 326 LTotXX= 326 LenRXX= 326 + LTotAB= 470 MaxLAS= 7410 LenRXY= 7410 + NonZer= 8346 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 728632 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33375041 + LASXX= 126 LTotXX= 126 LenRXX= 2470 + LTotAB= 113 MaxLAS= 2470 LenRXY= 113 + NonZer= 2782 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 723479 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4885363180D-02 E2= -0.7811643745D-02 + alpha-beta T2 = 0.2596538478D-01 E2= -0.3827708939D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1016312473D+01 + E2 = -0.4829686385D-01 EUMP2 = -0.28889473366033D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.28884643680D+03 E(PMP2)= -0.28889473366D+03 + Leave Link 804 at Wed Mar 27 11:20:06 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + MP4(R+Q)= 0.16033914D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1344481D-02 conv= 1.00D-05. + RLE energy= -0.0470316636 + E3= -0.14742085D-01 EROMP3= -0.28890947575D+03 + E4(SDQ)= -0.37785811D-02 ROMP4(SDQ)= -0.28891325433D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.46995437E-01 E(Corr)= -288.89343223 + NORM(A)= 0.10154178D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.2336575D-01 conv= 1.00D-05. + RLE energy= -0.0482629847 + DE(Corr)= -0.61366628E-01 E(CORR)= -288.90780342 Delta=-1.44D-02 + NORM(A)= 0.10162538D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.1604602D-01 conv= 1.00D-05. + RLE energy= -0.0767226906 + DE(Corr)= -0.61721514E-01 E(CORR)= -288.90815831 Delta=-3.55D-04 + NORM(A)= 0.10444495D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 5.7611009D-02 conv= 1.00D-05. + RLE energy= -0.0693958226 + DE(Corr)= -0.70046082E-01 E(CORR)= -288.91648288 Delta=-8.32D-03 + NORM(A)= 0.10357608D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.1554868D-02 conv= 1.00D-05. + RLE energy= -0.0671406985 + DE(Corr)= -0.68033597E-01 E(CORR)= -288.91447039 Delta= 2.01D-03 + NORM(A)= 0.10333383D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 2.3836546D-03 conv= 1.00D-05. + RLE energy= -0.0675322984 + DE(Corr)= -0.67417400E-01 E(CORR)= -288.91385420 Delta= 6.16D-04 + NORM(A)= 0.10337563D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 7.2697846D-05 conv= 1.00D-05. + RLE energy= -0.0675155100 + DE(Corr)= -0.67524552E-01 E(CORR)= -288.91396135 Delta=-1.07D-04 + NORM(A)= 0.10337388D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 4.2498824D-05 conv= 1.00D-05. + RLE energy= -0.0675218373 + DE(Corr)= -0.67520194E-01 E(CORR)= -288.91395699 Delta= 4.36D-06 + NORM(A)= 0.10337460D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 3.0796527D-06 conv= 1.00D-05. + RLE energy= -0.0675222535 + DE(Corr)= -0.67522074E-01 E(CORR)= -288.91395887 Delta=-1.88D-06 + NORM(A)= 0.10337464D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 7.8375078D-07 conv= 1.00D-05. + RLE energy= -0.0675221477 + DE(Corr)= -0.67522193E-01 E(CORR)= -288.91395899 Delta=-1.19D-07 + NORM(A)= 0.10337463D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.7860722D-07 conv= 1.00D-05. + RLE energy= -0.0675221658 + DE(Corr)= -0.67522161E-01 E(CORR)= -288.91395896 Delta= 3.25D-08 + NORM(A)= 0.10337463D+01 + CI/CC converged in 11 iterations to DelEn= 3.25D-08 Conv= 1.00D-07 ErrA1= 1.79D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 6 6 9 7 -0.106908D+00 + Largest amplitude= 1.07D-01 + Time for triples= 0.44 seconds. + T4(CCSD)= -0.10635458D-02 + T5(CCSD)= -0.10009705D-04 + CCSD(T)= -0.28891503251D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:20:12 2019, MaxMem= 33554432 cpu: 2.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + Virtual (?A) (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) + (T2G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754 + Alpha occ. eigenvalues -- -0.61689 -0.29559 -0.29559 + Alpha virt. eigenvalues -- -0.00574 0.37090 0.44769 0.44769 0.47591 + Alpha virt. eigenvalues -- 0.49660 0.49660 0.51619 0.51619 0.52302 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754 + 1 1 Si 1S 1.00085 -0.26493 0.00000 0.00000 0.00000 + 2 2S -0.00318 1.03245 0.00000 0.00000 0.00000 + 3 3S 0.00054 0.02830 0.00000 0.00000 0.00000 + 4 4S -0.00028 -0.00988 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99466 + 6 5PY 0.00000 0.00000 0.00000 0.99466 0.00000 + 7 5PZ 0.00000 0.00000 0.99388 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01841 + 9 6PY 0.00000 0.00000 0.00000 0.01841 0.00000 + 10 6PZ 0.00000 0.00000 0.02126 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00236 + 12 7PY 0.00000 0.00000 0.00000 -0.00236 0.00000 + 13 7PZ 0.00000 0.00000 -0.00354 0.00000 0.00000 + 14 8D 0 0.00001 0.00011 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O O O V (T2G)--V + Eigenvalues -- -0.61689 -0.29559 -0.29559 -0.00574 0.37090 + 1 1 Si 1S 0.06780 0.00000 0.00000 0.00000 -0.08873 + 2 2S -0.27601 0.00000 0.00000 0.00000 -0.12441 + 3 3S 0.53263 0.00000 0.00000 0.00000 -1.85851 + 4 4S 0.53773 0.00000 0.00000 0.00000 1.89041 + 5 5PX 0.00000 0.00000 -0.21672 0.00000 0.00000 + 6 5PY 0.00000 -0.21672 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.17655 0.00000 + 8 6PX 0.00000 0.00000 0.52767 0.00000 0.00000 + 9 6PY 0.00000 0.52767 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.34933 0.00000 + 11 7PX 0.00000 0.00000 0.60030 0.00000 0.00000 + 12 7PY 0.00000 0.60030 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.75472 0.00000 + 14 8D 0 -0.00313 0.00000 0.00000 0.00000 -0.01347 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V (T2G)--V (T2G)--V + Eigenvalues -- 0.44769 0.44769 0.47591 0.49660 0.49660 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX -0.28440 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.28440 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.31341 0.00000 0.00000 + 8 6PX 1.25755 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 1.25755 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 1.31823 0.00000 0.00000 + 11 7PX -1.16221 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -1.16221 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -1.06840 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000 + 16 17 18 + (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.51619 0.51619 0.52302 + 1 1 Si 1S 0.00000 0.00000 -0.00096 + 2 2S 0.00000 0.00000 -0.00266 + 3 3S 0.00000 0.00000 -0.02337 + 4 4S 0.00000 0.00000 0.02714 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.99990 + 15 8D+1 1.00000 0.00000 0.00000 + 16 8D-1 0.00000 1.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07649 + 2 2S -0.29543 1.14215 + 3 3S 0.02915 -0.11779 0.28449 + 4 4S 0.03880 -0.15862 0.28613 0.28926 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.03631 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.09604 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13244 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00024 0.00098 -0.00166 -0.00168 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.03631 + 7 5PZ 0.00000 0.98779 + 8 6PX 0.00000 0.00000 0.27878 + 9 6PY -0.09604 0.00000 0.00000 0.27878 + 10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045 + 11 7PX 0.00000 0.00000 0.31672 0.00000 0.00000 + 12 7PY -0.13244 0.00000 0.00000 0.31672 0.00000 + 13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.36036 + 12 7PY 0.00000 0.36036 + 13 7PZ 0.00000 0.00000 0.00001 + 14 8D 0 0.00000 0.00000 0.00000 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07649 + 2 2S -0.29543 1.14215 + 3 3S 0.02915 -0.11779 0.28449 + 4 4S 0.03880 -0.15862 0.28613 0.28926 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98934 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01831 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00235 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00024 0.00098 -0.00166 -0.00168 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.98934 + 7 5PZ 0.00000 0.98779 + 8 6PX 0.00000 0.00000 0.00034 + 9 6PY 0.01831 0.00000 0.00000 0.00034 + 10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045 + 11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 12 7PY -0.00235 0.00000 0.00000 -0.00004 0.00000 + 13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.00001 + 13 7PZ 0.00000 0.00000 0.00001 + 14 8D 0 0.00000 0.00000 0.00000 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15297 + 2 2S -0.15402 2.28430 + 3 3S -0.00169 -0.04363 0.56899 + 4 4S 0.00278 -0.08419 0.48835 0.57851 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02565 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02281 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01086 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.02565 + 7 5PZ 0.00000 1.97558 + 8 6PX 0.00000 0.00000 0.27911 + 9 6PY -0.02281 0.00000 0.00000 0.27911 + 10 6PZ 0.00000 0.01241 0.00000 0.00000 0.00090 + 11 7PX 0.00000 0.00000 0.20111 0.00000 0.00000 + 12 7PY -0.01086 0.00000 0.00000 0.20111 0.00000 + 13 7PZ 0.00000 -0.00057 0.00000 0.00000 -0.00010 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.36037 + 12 7PY 0.00000 0.36037 + 13 7PZ 0.00000 0.00000 0.00003 + 14 8D 0 0.00000 0.00000 0.00000 0.00002 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00004 1.00002 1.00002 0.00000 + 2 2S 2.00247 1.00123 1.00123 0.00000 + 3 3S 1.01202 0.50601 0.50601 0.00000 + 4 4S 0.98545 0.49273 0.49273 0.00000 + 5 5PX 1.99197 0.99744 0.99453 0.00292 + 6 5PY 1.99197 0.99744 0.99453 0.00292 + 7 5PZ 1.98742 0.99371 0.99371 0.00000 + 8 6PX 0.45741 0.45173 0.00569 0.44604 + 9 6PY 0.45741 0.45173 0.00569 0.44604 + 10 6PZ 0.01321 0.00661 0.00661 0.00000 + 11 7PX 0.55062 0.55083 -0.00021 0.55104 + 12 7PY 0.55062 0.55083 -0.00021 0.55104 + 13 7PZ -0.00064 -0.00032 -0.00032 0.00000 + 14 8D 0 0.00002 0.00001 0.00001 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Si 14.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Si 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 2.000000 + Electronic spatial extent (au): = 31.8062 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.8465 YY= -15.8465 ZZ= -11.0874 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.5864 YY= -1.5864 ZZ= 3.1727 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.0889 YYYY= -34.0889 ZZZZ= -16.9047 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.3630 XXZZ= -8.4989 YYZZ= -8.4989 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-6.894227627291D+02 KE= 2.888459701522D+02 + Symmetry AG KE= 2.137801735718D+02 + Symmetry B1G KE= 0.000000000000D+00 + Symmetry B2G KE= 1.062646001917D-37 + Symmetry B3G KE= 1.062646001919D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 2.437117662991D+01 + Symmetry B2U KE= 2.534730997526D+01 + Symmetry B3U KE= 2.534730997526D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.814422 92.243217 + 2 (A1G)--O -6.159317 13.264174 + 3 (T1U)--O -4.265756 12.185588 + 4 (T1U)--O -4.265756 12.203188 + 5 (T1U)--O -4.257544 12.203188 + 6 (A1G)--O -0.616885 1.382696 + 7 O -0.295590 0.940934 + 8 O -0.295590 0.940934 + 9 V -0.005742 0.675704 + 10 (T2G)--V 0.370897 1.517525 + 11 V 0.447692 1.720443 + 12 V 0.447692 1.720443 + 13 V 0.475909 2.003272 + 14 (T2G)--V 0.496597 0.962500 + 15 (T2G)--V 0.496597 0.962500 + 16 (T2G)--V 0.516187 0.962500 + 17 (T2G)--V 0.516187 0.962500 + 18 (T2G)--V 0.523016 0.962493 + Total kinetic energy from orbitals= 2.907278371655D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.813609 0.813609 -1.627219 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.6272 172.622 61.596 57.580 0.0000 0.0000 1.0000 + 1 Si(29) Bbb 0.8136 -86.311 -30.798 -28.790 0.0000 1.0000 0.0000 + Bcc 0.8136 -86.311 -30.798 -28.790 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:20:12 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Si1(3)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\\Version=ES64L-G0 + 9RevD.01\HF=-288.8464368\MP2=-288.8947337\MP3=-288.9094757\PUHF=-288.8 + 464368\PMP2-0=-288.8947337\MP4SDQ=-288.9132543\CCSD=-288.913959\CCSD(T + )=-288.9150325\RMSD=4.026e-09\PG=OH [O(Si1)]\\@ + + + THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, + AND HAVE NOT LOVE, + I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. + AND THOUGH I HAVE THE GIFT OF PROPHECY, + AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. + AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, + AND HAVE NOT LOVE, I AM NOTHING. + AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, + AND THOUGH I GIVE MY BODY TO BE BURNED, + AND HAVE NOT LOVE IT PROFITETH ME NOTHING. + LOVE SUFFERETH LONG, AND IS KIND, + LOVE ENVIETH NOT, + LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, + DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, + IS NOT EASILY PROVOKED, THINKETH NO EVIL, + REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, + BEARETH ALL THINGS, BELIEVETH ALL THINGS, + HOPETH ALL THINGS, ENDURETH ALL THINGS. + LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, + WHETHER THERE BE TONGUES, THEY SHALL CEASE, + WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. + FOR WE KNOW IN PART, AND WE PROPHESY IN PART. + BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART + SHALL BE DONE AWAY. + WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, + I THOUGHT AS A CHILD. + BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. + FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. + NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. + AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. + BUT THE GREATEST OF THESE IS LOVE. + + I CORINTHIANS 13 + Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds. + File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:20:13 2019. diff --git a/G09/Atoms/VDZ/ccsdt_fc_vdz.template b/G09/Atoms/VDZ/ccsdt_fc_vdz.template new file mode 100644 index 0000000..2b9466c --- /dev/null +++ b/G09/Atoms/VDZ/ccsdt_fc_vdz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + diff --git a/G09/Atoms/VDZ/create_ezfio.sh b/G09/Atoms/VDZ/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Atoms/VDZ/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/G09/Atoms/VDZ/create_input.sh b/G09/Atoms/VDZ/create_input.sh new file mode 100755 index 0000000..f3508ce --- /dev/null +++ b/G09/Atoms/VDZ/create_input.sh @@ -0,0 +1,19 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.g09_zmat ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.g09_zmat > ${MOL}.inp + echo >> ${MOL}.inp + echo >> ${MOL}.inp + done + +fi + diff --git a/G09/Atoms/VDZ/list_atoms b/G09/Atoms/VDZ/list_atoms new file mode 100644 index 0000000..2c01c8f --- /dev/null +++ b/G09/Atoms/VDZ/list_atoms @@ -0,0 +1,15 @@ +list_atom=" +Be +Cl +C +F +H +Li +Mg +Na +N +O +P +Si +S +" diff --git a/G09/Atoms/VDZ/run_g09.sh b/G09/Atoms/VDZ/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Atoms/VDZ/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Atoms/VDZ/slurm-41712.out b/G09/Atoms/VDZ/slurm-41712.out new file mode 100644 index 0000000..8c875c7 --- /dev/null +++ b/G09/Atoms/VDZ/slurm-41712.out @@ -0,0 +1,24 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 0000000000000694, rsp 00007ffeb1426fd8, rbp 00007ffeb1427000 + rsi 000000000000000b, rdi 0000000000000694, r8 00007f5005e55740 + r9 0000000000000000, r10 00007ffeb1426a60, r11 0000000000000206 + r12 00007ffeb1427500, r13 000000000238f520, r14 00000000013c5630 + r15 00007f4ff5154ce0 + --- traceback not available +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 0000000000000696, rsp 00007ffffa784978, rbp 00007ffffa7849a0 + rsi 000000000000000b, rdi 0000000000000696, r8 00007f9a34445740 + r9 0000000000000000, r10 00007ffffa7843e0, r11 0000000000000206 + r12 00007ffffa784ea0, r13 000000000238f520, r14 00000000013c5630 + r15 00007f9a2374a9a8 + --- traceback not available +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 000000000000069d, rsp 00007ffd21c6ffe8, rbp 00007ffd21c70010 + rsi 000000000000000b, rdi 000000000000069d, r8 00007f802ff98740 + r9 0000000000000000, r10 00007ffd21c6fa60, r11 0000000000000206 + r12 00007ffd21c70510, r13 000000000238f520, r14 00000000013c5630 + r15 00007f801f2a43f8 + --- traceback not available diff --git a/G09/Atoms/VTZ/Be.g09_zmat b/G09/Atoms/VTZ/Be.g09_zmat new file mode 100644 index 0000000..2f075c2 --- /dev/null +++ b/G09/Atoms/VTZ/Be.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Be diff --git a/G09/Atoms/VTZ/Be.inp b/G09/Atoms/VTZ/Be.inp new file mode 100644 index 0000000..645b3a8 --- /dev/null +++ b/G09/Atoms/VTZ/Be.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Be + + diff --git a/G09/Atoms/VTZ/Be.out b/G09/Atoms/VTZ/Be.out new file mode 100644 index 0000000..ea6a21d --- /dev/null +++ b/G09/Atoms/VTZ/Be.out @@ -0,0 +1,1232 @@ + Entering Gaussian System, Link 0=g09 + Input=Be.inp + Output=Be.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1740.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1741. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:20:13 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Be + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 9 + AtmWgt= 9.0121825 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 5.2880000 + NMagM= -1.1779000 + AtZNuc= 4.0000000 + Leave Link 101 at Wed Mar 27 11:20:14 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Be + Framework group OH[O(Be)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:20:14 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 28 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6863000000D+04 0.2378487177D-03 + 0.1030000000D+04 0.1840300287D-02 + 0.2347000000D+03 0.9525866910D-02 + 0.6656000000D+02 0.3825311494D-01 + 0.2169000000D+02 0.1208886148D+00 + 0.7734000000D+01 0.2842867166D+00 + 0.2916000000D+01 0.4302852592D+00 + 0.1130000000D+01 0.2672517088D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2347000000D+03 -0.2265484465D-04 + 0.6656000000D+02 -0.1659512842D-03 + 0.2169000000D+02 -0.2303610689D-02 + 0.7734000000D+01 -0.1232783480D-01 + 0.2916000000D+01 -0.6755400228D-01 + 0.1130000000D+01 -0.1611681351D+00 + 0.1101000000D+00 0.1063004003D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2577000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4409000000D-01 0.1000000000D+01 + Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.7436000000D+01 0.3654877802D-01 + 0.1577000000D+01 0.2139751205D+00 + 0.4352000000D+00 0.8448841030D+00 + Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.1438000000D+00 0.1000000000D+01 + Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.4994000000D-01 0.1000000000D+01 + Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.3480000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.1803000000D+00 0.1000000000D+01 + Atom Be1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.3250000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 54 primitive gaussians, 35 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:20:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 30 RedAO= T EigKep= 1.22D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Wed Mar 27 11:20:14 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:20:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.5149186302404 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A2U) + (?A) (?A) (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) + (EG) (EG) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Wed Mar 27 11:20:15 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2088762. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.5679357859955 + DIIS: error= 3.53D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5679357859955 IErMin= 1 ErrMin= 3.53D-02 + ErrMax= 3.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02 + IDIUse=3 WtCom= 6.47D-01 WtEn= 3.53D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.375 Goal= None Shift= 0.000 + GapD= 0.375 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.33D-03 MaxDP=4.34D-02 OVMax= 1.63D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.5702828285904 Delta-E= -0.002347042595 Rises=F Damp=T + DIIS: error= 1.90D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5702828285904 IErMin= 2 ErrMin= 1.90D-02 + ErrMax= 1.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-03 BMatP= 1.23D-02 + IDIUse=3 WtCom= 8.10D-01 WtEn= 1.90D-01 + Coeff-Com: -0.115D+01 0.215D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.930D+00 0.193D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=2.05D-03 MaxDP=3.27D-02 DE=-2.35D-03 OVMax= 3.88D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -14.5728708870449 Delta-E= -0.002588058454 Rises=F Damp=F + DIIS: error= 4.32D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5728708870449 IErMin= 3 ErrMin= 4.32D-04 + ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 3.52D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 + Coeff-Com: 0.353D+00-0.681D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.352D+00-0.678D+00 0.133D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.51D-04 MaxDP=3.48D-03 DE=-2.59D-03 OVMax= 1.47D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -14.5728734509505 Delta-E= -0.000002563906 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5728734509505 IErMin= 4 ErrMin= 2.74D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 1.32D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.739D-01 0.143D+00-0.318D+00 0.125D+01 + Coeff: -0.739D-01 0.143D+00-0.318D+00 0.125D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.09D-05 MaxDP=2.04D-04 DE=-2.56D-06 OVMax= 1.49D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -14.5728734682358 Delta-E= -0.000000017285 Rises=F Damp=F + DIIS: error= 8.32D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5728734682358 IErMin= 5 ErrMin= 8.32D-07 + ErrMax= 8.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 3.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.583D-02-0.113D-01 0.262D-01-0.135D+00 0.111D+01 + Coeff: 0.583D-02-0.113D-01 0.262D-01-0.135D+00 0.111D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=5.14D-06 DE=-1.73D-08 OVMax= 5.16D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -14.5728734682568 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 2.68D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5728734682568 IErMin= 6 ErrMin= 2.68D-08 + ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-15 BMatP= 5.72D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.266D-05-0.404D-05 0.102D-04-0.613D-04 0.758D-02 0.992D+00 + Coeff: 0.266D-05-0.404D-05 0.102D-04-0.613D-04 0.758D-02 0.992D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=4.05D-09 MaxDP=7.09D-08 DE=-2.10D-11 OVMax= 4.93D-08 + + SCF Done: E(ROHF) = -14.5728734683 A.U. after 6 cycles + NFock= 6 Conv=0.41D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.457287657656D+01 PE=-3.363498269855D+01 EE= 4.489232653736D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 11:20:15 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.79D-04 + Largest core mixing into a valence orbital is 2.10D-04 + Largest valence mixing into a core orbital is 5.79D-04 + Largest core mixing into a valence orbital is 2.10D-04 + Range of M.O.s used for correlation: 2 30 + NBasis= 30 NAE= 2 NBE= 2 NFC= 1 NFV= 0 + NROrb= 29 NOA= 1 NOB= 1 NVA= 28 NVB= 28 + Singles contribution to E2= -0.2321349307D-19 + Leave Link 801 at Wed Mar 27 11:20:16 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33317467 + LASXX= 1504 LTotXX= 1504 LenRXX= 1504 + LTotAB= 1761 MaxLAS= 18270 LenRXY= 18270 + NonZer= 20706 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 740670 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33317467 + LASXX= 1504 LTotXX= 1504 LenRXX= 1504 + LTotAB= 1624 MaxLAS= 18270 LenRXY= 18270 + NonZer= 20706 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 740670 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2859165879D-01 E2= -0.2817175266D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1014195079D+01 + E2 = -0.2817175266D-01 EUMP2 = -0.14601045220912D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14572873468D+02 E(PMP2)= -0.14601045221D+02 + Leave Link 804 at Wed Mar 27 11:20:17 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.97009289D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.5547679D-03 conv= 1.00D-05. + RLE energy= -0.0273886653 + E3= -0.88954518D-02 EROMP3= -0.14609940673D+02 + E4(SDQ)= -0.42324551D-02 ROMP4(SDQ)= -0.14614173128D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27366276E-01 E(Corr)= -14.600239744 + NORM(A)= 0.10133347D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.6760035D-02 conv= 1.00D-05. + RLE energy= -0.0277280563 + DE(Corr)= -0.35993164E-01 E(CORR)= -14.608866632 Delta=-8.63D-03 + NORM(A)= 0.10137514D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.5435815D-02 conv= 1.00D-05. + RLE energy= -0.0072837281 + DE(Corr)= -0.36165184E-01 E(CORR)= -14.609038652 Delta=-1.72D-04 + NORM(A)= 0.10053527D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5204420D-01 conv= 1.00D-05. + RLE energy= -0.0345898293 + DE(Corr)= -0.24567642E-01 E(CORR)= -14.597441110 Delta= 1.16D-02 + NORM(A)= 0.10245875D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7219274D-02 conv= 1.00D-05. + RLE energy= -0.0427741423 + DE(Corr)= -0.39872787E-01 E(CORR)= -14.612746256 Delta=-1.53D-02 + NORM(A)= 0.10426828D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2130856D-02 conv= 1.00D-05. + RLE energy= -0.0456895371 + DE(Corr)= -0.44142768E-01 E(CORR)= -14.617016236 Delta=-4.27D-03 + NORM(A)= 0.10503757D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.4856265D-04 conv= 1.00D-05. + RLE energy= -0.0455862720 + DE(Corr)= -0.45620518E-01 E(CORR)= -14.618493986 Delta=-1.48D-03 + NORM(A)= 0.10500871D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5900696D-04 conv= 1.00D-05. + RLE energy= -0.0455543774 + DE(Corr)= -0.45570261E-01 E(CORR)= -14.618443729 Delta= 5.03D-05 + NORM(A)= 0.10499949D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.5151080D-06 conv= 1.00D-05. + RLE energy= -0.0455553881 + DE(Corr)= -0.45553951E-01 E(CORR)= -14.618427419 Delta= 1.63D-05 + NORM(A)= 0.10499978D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.8229711D-06 conv= 1.00D-05. + RLE energy= -0.0455535349 + DE(Corr)= -0.45554473E-01 E(CORR)= -14.618427942 Delta=-5.23D-07 + NORM(A)= 0.10499925D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.7068281D-08 conv= 1.00D-05. + RLE energy= -0.0455535456 + DE(Corr)= -0.45553540E-01 E(CORR)= -14.618427008 Delta= 9.34D-07 + NORM(A)= 0.10499925D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3127460D-08 conv= 1.00D-05. + RLE energy= -0.0455535447 + DE(Corr)= -0.45553545E-01 E(CORR)= -14.618427014 Delta=-5.61D-09 + NORM(A)= 0.10499925D+01 + CI/CC converged in 12 iterations to DelEn=-5.61D-09 Conv= 1.00D-07 ErrA1= 1.31D-08 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 3 3 -0.128860D+00 + ABAB 2 2 4 4 -0.128860D+00 + ABAB 2 2 5 5 -0.128860D+00 + Largest amplitude= 1.29D-01 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.14618427014D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:20:21 2019, MaxMem= 33554432 cpu: 2.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (?A) (?A) + (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G) (EG) (T2G) + (EG) (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -4.73257 -0.30925 + Alpha virt. eigenvalues -- 0.04995 0.04995 0.04995 0.18569 0.25295 + Alpha virt. eigenvalues -- 0.25295 0.25295 0.47252 0.47252 0.47252 + Alpha virt. eigenvalues -- 0.47252 0.47252 1.00107 1.00107 1.00107 + Alpha virt. eigenvalues -- 1.30176 1.30176 1.30176 1.30176 1.30176 + Alpha virt. eigenvalues -- 1.30176 1.30176 1.38191 1.38191 1.38191 + Alpha virt. eigenvalues -- 1.38191 1.38191 1.46548 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -4.73257 -0.30925 0.04995 0.04995 0.04995 + 1 1 Be 1S 0.99223 -0.18095 0.00000 0.00000 0.00000 + 2 2S -0.00684 0.54322 0.00000 0.00000 0.00000 + 3 3S 0.01819 0.22802 0.00000 0.00000 0.00000 + 4 4S 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0.00000 + 26 27 28 29 30 + 26 10F-1 0.00000 + 27 10F+2 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 2.03452 + 2 2S -0.01202 0.59028 + 3 3S -0.01999 0.19581 0.10465 + 4 4S -0.01494 0.29927 0.08611 0.20209 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 10F-1 0.00000 + 27 10F+2 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.98757 0.99379 0.99379 0.00000 + 2 2S 1.07333 0.53666 0.53666 0.00000 + 3 3S 0.36658 0.18329 0.18329 0.00000 + 4 4S 0.57252 0.28626 0.28626 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Be 4.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Be 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 0.000000 + Electronic spatial extent (au): = 17.3107 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.7612 YY= -7.7612 ZZ= -7.7612 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.3056 YYYY= -20.3056 ZZZZ= -20.3056 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.7685 XXZZ= -6.7685 YYZZ= -6.7685 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.363498260405D+01 KE= 1.457287657656D+01 + Symmetry AG KE= 1.457287657656D+01 + Symmetry B1G KE= 3.790514439521D-62 + Symmetry B2G KE= 4.253206585428D-62 + Symmetry B3G KE= 3.254004936422D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -4.732566 6.785265 + 2 (A1G)--O -0.309254 0.501173 + 3 (T1U)--V 0.049954 0.196525 + 4 (T1U)--V 0.049954 0.196525 + 5 (T1U)--V 0.049954 0.196525 + 6 (A1G)--V 0.185687 0.408587 + 7 (T1U)--V 0.252952 0.512755 + 8 (T1U)--V 0.252952 0.512755 + 9 (T1U)--V 0.252952 0.512755 + 10 (T2G)--V 0.472522 0.555507 + 11 (T2G)--V 0.472522 0.555507 + 12 (T2G)--V 0.472522 0.555507 + 13 (EG)--V 0.472522 0.555507 + 14 (EG)--V 0.472522 0.555507 + 15 (T1U)--V 1.001073 1.949831 + 16 (T1U)--V 1.001073 1.949831 + 17 (T1U)--V 1.001073 1.949831 + 18 V 1.301762 1.462500 + 19 V 1.301762 1.462500 + 20 (A2U)--V 1.301762 1.462500 + 21 V 1.301762 1.462500 + 22 V 1.301762 1.462500 + 23 V 1.301762 1.462500 + 24 V 1.301762 1.462500 + 25 (T2G)--V 1.381914 1.707355 + 26 (T2G)--V 1.381914 1.707355 + 27 (EG)--V 1.381914 1.707355 + 28 (T2G)--V 1.381914 1.707355 + 29 (EG)--V 1.381914 1.707355 + 30 (A1G)--V 1.465482 4.634541 + Total kinetic energy from orbitals= 1.457287657656D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:20:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\Be1\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Be\\Version=ES64L-G09Re + vD.01\State=1-A1G\HF=-14.5728735\MP2=-14.6010452\MP3=-14.6099407\PUHF= + -14.5728735\PMP2-0=-14.6010452\MP4SDQ=-14.6141731\CCSD=-14.618427\CCSD + (T)=-14.618427\RMSD=4.052e-09\PG=OH [O(Be1)]\\@ + + + IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, + FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. + -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II + Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. + File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:20:22 2019. diff --git a/G09/Atoms/VTZ/C.g09_zmat b/G09/Atoms/VTZ/C.g09_zmat new file mode 100644 index 0000000..0094d54 --- /dev/null +++ b/G09/Atoms/VTZ/C.g09_zmat @@ -0,0 +1,2 @@ +0,3 +C diff --git a/G09/Atoms/VTZ/C.inp b/G09/Atoms/VTZ/C.inp new file mode 100644 index 0000000..470667f --- /dev/null +++ b/G09/Atoms/VTZ/C.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +C + + diff --git a/G09/Atoms/VTZ/C.out b/G09/Atoms/VTZ/C.out new file mode 100644 index 0000000..c35dc76 --- /dev/null +++ b/G09/Atoms/VTZ/C.out @@ -0,0 +1,1304 @@ + Entering Gaussian System, Link 0=g09 + Input=C.inp + Output=C.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1743.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1744. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:20:22 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 12 + AtmWgt= 12.0000000 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 6.0000000 + Leave Link 101 at Wed Mar 27 11:20:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry C(3) + Framework group OH[O(C)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:20:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 26 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 52 primitive gaussians, 35 cartesian basis functions + 4 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:20:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 30 RedAO= T EigKep= 1.48D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Wed Mar 27 11:20:23 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:20:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.21D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -37.5342146338201 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) + (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) + (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) + (T2G) (A1G) + Leave Link 401 at Wed Mar 27 11:20:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2086352. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -37.6768043277214 + DIIS: error= 6.18D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -37.6768043277214 IErMin= 1 ErrMin= 6.18D-02 + ErrMax= 6.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-02 BMatP= 3.81D-02 + IDIUse=3 WtCom= 3.82D-01 WtEn= 6.18D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.146 Goal= None Shift= 0.000 + GapD= 0.146 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.35D-03 MaxDP=6.72D-02 OVMax= 6.79D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6811413315681 Delta-E= -0.004337003847 Rises=F Damp=T + DIIS: error= 3.05D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -37.6811413315681 IErMin= 2 ErrMin= 3.05D-02 + ErrMax= 3.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-03 BMatP= 3.81D-02 + IDIUse=3 WtCom= 6.95D-01 WtEn= 3.05D-01 + Coeff-Com: -0.834D+00 0.183D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.579D+00 0.158D+01 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.11D-03 MaxDP=1.24D-02 DE=-4.34D-03 OVMax= 4.57D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6853371777748 Delta-E= -0.004195846207 Rises=F Damp=F + DIIS: error= 8.14D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -37.6853371777748 IErMin= 3 ErrMin= 8.14D-03 + ErrMax= 8.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-04 BMatP= 9.38D-03 + IDIUse=3 WtCom= 9.19D-01 WtEn= 8.14D-02 + Coeff-Com: -0.417D+00 0.774D+00 0.643D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.383D+00 0.711D+00 0.672D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=1.09D-03 MaxDP=1.94D-02 DE=-4.20D-03 OVMax= 2.05D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6865341350638 Delta-E= -0.001196957289 Rises=F Damp=F + DIIS: error= 2.65D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -37.6865341350638 IErMin= 4 ErrMin= 2.65D-03 + ErrMax= 2.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 9.66D-04 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.65D-02 + Coeff-Com: -0.275D+00 0.516D+00 0.263D+00 0.496D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.267D+00 0.503D+00 0.256D+00 0.509D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=1.64D-04 MaxDP=2.86D-03 DE=-1.20D-03 OVMax= 2.96D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6866106939352 Delta-E= -0.000076558871 Rises=F Damp=F + DIIS: error= 2.07D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -37.6866106939352 IErMin= 5 ErrMin= 2.07D-03 + ErrMax= 2.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-05 BMatP= 1.11D-04 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 + Coeff-Com: -0.122D+00 0.226D+00 0.152D+00-0.186D+01 0.260D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.119D+00 0.221D+00 0.149D+00-0.182D+01 0.257D+01 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=2.69D-04 MaxDP=4.55D-03 DE=-7.66D-05 OVMax= 5.09D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6866902992310 Delta-E= -0.000079605296 Rises=F Damp=F + DIIS: error= 8.73D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -37.6866902992310 IErMin= 6 ErrMin= 8.73D-04 + ErrMax= 8.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 6.13D-05 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03 + Coeff-Com: -0.690D-02 0.138D-01-0.171D-02-0.320D+00-0.155D+00 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.684D-02 0.137D-01-0.170D-02-0.318D+00-0.154D+00 0.147D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.90D-04 MaxDP=3.25D-03 DE=-7.96D-05 OVMax= 3.57D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6867079928274 Delta-E= -0.000017693596 Rises=F Damp=F + DIIS: error= 4.99D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -37.6867079928274 IErMin= 7 ErrMin= 4.99D-05 + ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 1.13D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.424D-03-0.979D-03 0.189D-02 0.476D-01 0.449D-01-0.348D+00 + Coeff-Com: 0.125D+01 + Coeff: 0.424D-03-0.979D-03 0.189D-02 0.476D-01 0.449D-01-0.348D+00 + Coeff: 0.125D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.23D-05 MaxDP=2.10D-04 DE=-1.77D-05 OVMax= 2.32D-04 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6867080507413 Delta-E= -0.000000057914 Rises=F Damp=F + DIIS: error= 3.50D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -37.6867080507413 IErMin= 8 ErrMin= 3.50D-06 + ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 3.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.853D-04 0.164D-03 0.646D-04-0.388D-02 0.744D-04 0.179D-01 + Coeff-Com: -0.262D-01 0.101D+01 + Coeff: -0.853D-04 0.164D-03 0.646D-04-0.388D-02 0.744D-04 0.179D-01 + Coeff: -0.262D-01 0.101D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=9.17D-07 MaxDP=1.57D-05 DE=-5.79D-08 OVMax= 1.74D-05 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6867080509973 Delta-E= -0.000000000256 Rises=F Damp=F + DIIS: error= 6.40D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -37.6867080509973 IErMin= 9 ErrMin= 6.40D-07 + ErrMax= 6.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 1.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.675D-05 0.128D-04-0.224D-05 0.589D-04 0.109D-03-0.110D-02 + Coeff-Com: -0.689D-02-0.938D-01 0.110D+01 + Coeff: -0.675D-05 0.128D-04-0.224D-05 0.589D-04 0.109D-03-0.110D-02 + Coeff: -0.689D-02-0.938D-01 0.110D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=2.30D-06 DE=-2.56D-10 OVMax= 2.53D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6867080510065 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 5.06D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -37.6867080510065 IErMin=10 ErrMin= 5.06D-08 + ErrMax= 5.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-14 BMatP= 5.93D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.600D-07-0.133D-06 0.442D-06-0.508D-05 0.568D-05-0.335D-05 + Coeff-Com: 0.423D-03 0.525D-02-0.897D-01 0.108D+01 + Coeff: 0.600D-07-0.133D-06 0.442D-06-0.508D-05 0.568D-05-0.335D-05 + Coeff: 0.423D-03 0.525D-02-0.897D-01 0.108D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.17D-08 MaxDP=2.01D-07 DE=-9.25D-12 OVMax= 2.21D-07 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6867080510066 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.21D-10 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -37.6867080510066 IErMin=11 ErrMin= 5.21D-10 + ErrMax= 5.21D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-18 BMatP= 3.76D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.417D-08-0.634D-08-0.315D-07 0.343D-06-0.617D-06 0.180D-05 + Coeff-Com: -0.231D-04-0.313D-03 0.599D-02-0.832D-01 0.108D+01 + Coeff: 0.417D-08-0.634D-08-0.315D-07 0.343D-06-0.617D-06 0.180D-05 + Coeff: -0.231D-04-0.313D-03 0.599D-02-0.832D-01 0.108D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.13D-10 MaxDP=1.94D-09 DE=-8.53D-14 OVMax= 2.14D-09 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -37.6867080510 A.U. after 11 cycles + NFock= 11 Conv=0.11D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.768683394428D+01 PE=-8.813488767961D+01 EE= 1.276134568432D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 11:20:24 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.21D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.06D-04 + Largest core mixing into a valence orbital is 4.33D-05 + Largest valence mixing into a core orbital is 2.87D-04 + Largest core mixing into a valence orbital is 1.24D-04 + Range of M.O.s used for correlation: 2 30 + NBasis= 30 NAE= 4 NBE= 2 NFC= 1 NFV= 0 + NROrb= 29 NOA= 3 NOB= 1 NVA= 26 NVB= 28 + Singles contribution to E2= -0.3186524614D-02 + Leave Link 801 at Wed Mar 27 11:20:25 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 3 LenV= 33320025 + LASXX= 4198 LTotXX= 4198 LenRXX= 4198 + LTotAB= 4887 MaxLAS= 54810 LenRXY= 54810 + NonZer= 62118 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 779904 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33320025 + LASXX= 1504 LTotXX= 1504 LenRXX= 18270 + LTotAB= 1408 MaxLAS= 18270 LenRXY= 1408 + NonZer= 20706 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 740574 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4272851153D-02 E2= -0.1288984154D-01 + alpha-beta T2 = 0.2147207027D-01 E2= -0.5557464975D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1013731487D+01 + E2 = -0.7165101591D-01 EUMP2 = -0.37758359066914D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.37686708051D+02 E(PMP2)= -0.37758359067D+02 + Leave Link 804 at Wed Mar 27 11:20:26 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + MP4(R+Q)= 0.16996186D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0270624D-02 conv= 1.00D-05. + RLE energy= -0.0700660678 + E3= -0.15397222D-01 EROMP3= -0.37773756289D+02 + E4(SDQ)= -0.34101619D-02 ROMP4(SDQ)= -0.37777166450D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.70027901E-01 E(Corr)= -37.756735952 + NORM(A)= 0.10129984D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 9.9598854D-02 conv= 1.00D-05. + RLE energy= -0.0713833853 + DE(Corr)= -0.85036576E-01 E(CORR)= -37.771744627 Delta=-1.50D-02 + NORM(A)= 0.10136034D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 9.3824902D-02 conv= 1.00D-05. + RLE energy= -0.0936155078 + DE(Corr)= -0.85400585E-01 E(CORR)= -37.772108636 Delta=-3.64D-04 + NORM(A)= 0.10281618D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.0680290D-02 conv= 1.00D-05. + RLE energy= -0.0954576344 + DE(Corr)= -0.92200075E-01 E(CORR)= -37.778908126 Delta=-6.80D-03 + NORM(A)= 0.10301426D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.7114245D-02 conv= 1.00D-05. + RLE energy= -0.0928579739 + DE(Corr)= -0.92919367E-01 E(CORR)= -37.779627418 Delta=-7.19D-04 + NORM(A)= 0.10279890D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 4.7125768D-03 conv= 1.00D-05. + RLE energy= -0.0918490378 + DE(Corr)= -0.92152715E-01 E(CORR)= -37.778860766 Delta= 7.67D-04 + NORM(A)= 0.10271685D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 5.1904051D-05 conv= 1.00D-05. + RLE energy= -0.0918531272 + DE(Corr)= -0.91850122E-01 E(CORR)= -37.778558173 Delta= 3.03D-04 + NORM(A)= 0.10271734D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.8233553D-05 conv= 1.00D-05. + RLE energy= -0.0918506778 + DE(Corr)= -0.91851541E-01 E(CORR)= -37.778559592 Delta=-1.42D-06 + NORM(A)= 0.10271712D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 3.8235530D-06 conv= 1.00D-05. + RLE energy= -0.0918506415 + DE(Corr)= -0.91850669E-01 E(CORR)= -37.778558720 Delta= 8.72D-07 + NORM(A)= 0.10271711D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 8.8372127D-07 conv= 1.00D-05. + RLE energy= -0.0918506609 + DE(Corr)= -0.91850648E-01 E(CORR)= -37.778558699 Delta= 2.14D-08 + NORM(A)= 0.10271711D+01 + CI/CC converged in 10 iterations to DelEn= 2.14D-08 Conv= 1.00D-07 ErrA1= 8.84D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 5 3 -0.110922D+00 + Largest amplitude= 1.11D-01 + Time for triples= 2.98 seconds. + T4(CCSD)= -0.20985700D-02 + T5(CCSD)= -0.15019220D-04 + CCSD(T)= -0.37780672288D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:20:42 2019, MaxMem= 33554432 cpu: 6.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) + Virtual (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) + (T2G) (?A) (?A) (?A) (?A) (?A) 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Total Alpha Beta Spin + 1 1 C 1S 1.96747 0.98373 0.98373 0.00000 + 2 2S 1.08474 0.54237 0.54237 0.00000 + 3 3S 0.23098 0.11549 0.11549 0.00000 + 4 4S 0.71679 0.35839 0.35839 0.00000 + 5 5PX 0.26280 0.26280 0.00000 0.26280 + 6 5PY 0.26280 0.26280 0.00000 0.26280 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.47610 0.47610 0.00000 0.47610 + 9 6PY 0.47610 0.47610 0.00000 0.47610 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.26110 0.26110 0.00000 0.26110 + 12 7PY 0.26110 0.26110 0.00000 0.26110 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00003 0.00001 0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 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XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.6331 YYYY= -8.6331 ZZZZ= -4.6404 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.8777 XXZZ= -2.2122 YYZZ= -2.2122 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.813488767378D+01 KE= 3.768683394428D+01 + Symmetry AG KE= 3.518094271348D+01 + Symmetry B1G KE= 0.000000000000D+00 + Symmetry B2G KE= 2.300309935458D-37 + Symmetry B3G KE= 2.300309935459D-37 + Symmetry AU KE= 6.727363697507D-41 + Symmetry B1U KE= 4.697793811431D-33 + Symmetry B2U KE= 1.252945615403D+00 + Symmetry B3U KE= 1.252945615403D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.346482 16.057544 + 2 (A1G)--O -0.820173 1.532928 + 3 O 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MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.662782 0.662782 -1.325564 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.3256 -177.878 -63.471 -59.334 0.0000 0.0000 1.0000 + 1 C(13) Bbb 0.6628 88.939 31.736 29.667 1.0000 0.0000 0.0000 + Bcc 0.6628 88.939 31.736 29.667 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:20:42 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\C1(3)\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\C\\Version=ES64L-G09R + evD.01\HF=-37.6867081\MP2=-37.7583591\MP3=-37.7737563\PUHF=-37.6867081 + \PMP2-0=-37.7583591\MP4SDQ=-37.7771665\CCSD=-37.7785587\CCSD(T)=-37.78 + 06723\RMSD=1.134e-10\PG=OH [O(C1)]\\@ + + + NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY + + -- ALFRED E. SMITH + Job cpu time: 0 days 0 hours 0 minutes 9.7 seconds. + File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:20:42 2019. diff --git a/G09/Atoms/VTZ/Cl.g09_zmat b/G09/Atoms/VTZ/Cl.g09_zmat new file mode 100644 index 0000000..7d2160b --- /dev/null +++ b/G09/Atoms/VTZ/Cl.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Cl diff --git a/G09/Atoms/VTZ/Cl.inp b/G09/Atoms/VTZ/Cl.inp new file mode 100644 index 0000000..6f90096 --- /dev/null +++ b/G09/Atoms/VTZ/Cl.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +Cl + + diff --git a/G09/Atoms/VTZ/Cl.out b/G09/Atoms/VTZ/Cl.out new file mode 100644 index 0000000..f01a343 --- /dev/null +++ b/G09/Atoms/VTZ/Cl.out @@ -0,0 +1,1434 @@ + Entering Gaussian System, Link 0=g09 + Input=Cl.inp + Output=Cl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1745.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1746. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:20:42 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 35 + AtmWgt= 34.9688527 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -8.1650000 + NMagM= 0.8218740 + AtZNuc= 17.0000000 + Leave Link 101 at Wed Mar 27 11:20:43 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Cl(2) + Framework group OH[O(Cl)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:20:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.7060000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 7 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 6 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 34 basis functions, 94 primitive gaussians, 39 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:20:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 34 RedAO= T EigKep= 7.50D-02 NBF= 9 2 2 2 1 6 6 6 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 + Leave Link 302 at Wed Mar 27 11:20:43 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:20:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -458.971771620699 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (EG) (T2G) + (EG) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (?A) (?A) + (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + Leave Link 401 at Wed Mar 27 11:20:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2178331. + IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 + LenX= 33477488 LenY= 33475526 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -459.459679453695 + DIIS: error= 9.50D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -459.459679453695 IErMin= 1 ErrMin= 9.50D-02 + ErrMax= 9.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 + IDIUse=3 WtCom= 5.05D-02 WtEn= 9.50D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.672 Goal= None Shift= 0.000 + GapD= 0.672 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.77D-03 MaxDP=9.30D-02 OVMax= 5.93D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479381442988 Delta-E= -0.019701989293 Rises=F Damp=F + DIIS: error= 4.82D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -459.479381442988 IErMin= 2 ErrMin= 4.82D-03 + ErrMax= 4.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-04 BMatP= 1.20D-01 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02 + Coeff-Com: 0.219D-01 0.978D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.209D-01 0.979D+00 + Gap= 0.659 Goal= None Shift= 0.000 + RMSDP=7.63D-04 MaxDP=1.18D-02 DE=-1.97D-02 OVMax= 1.31D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479803880174 Delta-E= -0.000422437186 Rises=F Damp=F + DIIS: error= 1.50D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -459.479803880174 IErMin= 3 ErrMin= 1.50D-03 + ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 8.64D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 + Coeff-Com: -0.818D-02 0.143D+00 0.865D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.805D-02 0.141D+00 0.867D+00 + Gap= 0.663 Goal= None Shift= 0.000 + RMSDP=1.95D-04 MaxDP=3.46D-03 DE=-4.22D-04 OVMax= 3.58D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479836034971 Delta-E= -0.000032154797 Rises=F Damp=F + DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -459.479836034971 IErMin= 4 ErrMin= 1.39D-04 + ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-07 BMatP= 4.79D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 + Coeff-Com: -0.219D-03-0.223D-01 0.183D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.219D-03-0.223D-01 0.182D-01 0.100D+01 + Gap= 0.662 Goal= None Shift= 0.000 + RMSDP=2.54D-05 MaxDP=5.10D-04 DE=-3.22D-05 OVMax= 4.49D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479836506636 Delta-E= -0.000000471665 Rises=F Damp=F + DIIS: error= 9.98D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -459.479836506636 IErMin= 5 ErrMin= 9.98D-06 + ErrMax= 9.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 6.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.676D-04 0.186D-02-0.609D-02-0.127D+00 0.113D+01 + Coeff: 0.676D-04 0.186D-02-0.609D-02-0.127D+00 0.113D+01 + Gap= 0.662 Goal= None Shift= 0.000 + RMSDP=2.85D-06 MaxDP=3.57D-05 DE=-4.72D-07 OVMax= 2.94D-05 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479836512111 Delta-E= -0.000000005475 Rises=F Damp=F + DIIS: error= 2.15D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -459.479836512111 IErMin= 6 ErrMin= 2.15D-06 + ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-11 BMatP= 3.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-04 0.119D-03 0.118D-02-0.361D-02-0.137D+00 0.114D+01 + Coeff: -0.112D-04 0.119D-03 0.118D-02-0.361D-02-0.137D+00 0.114D+01 + Gap= 0.662 Goal= None Shift= 0.000 + RMSDP=4.28D-07 MaxDP=6.13D-06 DE=-5.48D-09 OVMax= 7.21D-06 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479836512223 Delta-E= -0.000000000112 Rises=F Damp=F + DIIS: error= 9.69D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -459.479836512223 IErMin= 7 ErrMin= 9.69D-08 + ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 9.72D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.314D-06-0.296D-04-0.315D-04 0.188D-02-0.216D-03-0.864D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.314D-06-0.296D-04-0.315D-04 0.188D-02-0.216D-03-0.864D-01 + Coeff: 0.108D+01 + Gap= 0.662 Goal= None Shift= 0.000 + RMSDP=1.61D-08 MaxDP=2.95D-07 DE=-1.12D-10 OVMax= 1.46D-07 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479836512222 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.62D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -459.479836512223 IErMin= 8 ErrMin= 4.62D-09 + ErrMax= 4.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-16 BMatP= 2.87D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.460D-07 0.399D-05 0.452D-05-0.267D-03 0.227D-03 0.103D-01 + Coeff-Com: -0.152D+00 0.114D+01 + Coeff: -0.460D-07 0.399D-05 0.452D-05-0.267D-03 0.227D-03 0.103D-01 + Coeff: -0.152D+00 0.114D+01 + Gap= 0.662 Goal= None Shift= 0.000 + RMSDP=8.11D-10 MaxDP=1.05D-08 DE= 4.55D-13 OVMax= 1.25D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -459.479836512 A.U. after 8 cycles + NFock= 8 Conv=0.81D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.594819365402D+02 PE=-1.094363143801D+03 EE= 1.754013707488D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 11:20:44 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.94D-04 + Largest core mixing into a valence orbital is 1.59D-04 + Largest valence mixing into a core orbital is 4.22D-04 + Largest core mixing into a valence orbital is 1.88D-04 + Range of M.O.s used for correlation: 6 34 + NBasis= 34 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 29 NOA= 4 NOB= 3 NVA= 25 NVB= 26 + Singles contribution to E2= -0.3577539575D-02 + Leave Link 801 at Wed Mar 27 11:20:45 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33298142 + LASXX= 5449 LTotXX= 5449 LenRXX= 5449 + LTotAB= 6378 MaxLAS= 90480 LenRXY= 90480 + NonZer= 100572 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 816825 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33298142 + LASXX= 4198 LTotXX= 4198 LenRXX= 67860 + LTotAB= 3629 MaxLAS= 67860 LenRXY= 3629 + NonZer= 75429 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 792385 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.9050296463D-02 E2= -0.2499332787D-01 + alpha-beta T2 = 0.4183979728D-01 E2= -0.1240765748D+00 + beta-beta T2 = 0.4390320397D-02 E2= -0.1189145826D-01 + ANorm= 0.1028216164D+01 + E2 = -0.1645389005D+00 EUMP2 = -0.45964437541274D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.45947983651D+03 E(PMP2)= -0.45964437541D+03 + Leave Link 804 at Wed Mar 27 11:20:46 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2123824. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.25014571D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.7617348D-02 conv= 1.00D-05. + RLE energy= -0.1607507789 + E3= -0.21153404D-01 EROMP3= -0.45966552882D+03 + E4(SDQ)= -0.91797397D-03 ROMP4(SDQ)= -0.45966644679D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16065869 E(Corr)= -459.64049521 + NORM(A)= 0.10267744D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5242958D-01 conv= 1.00D-05. + RLE energy= -0.1660936278 + DE(Corr)= -0.18140410 E(CORR)= -459.66124061 Delta=-2.07D-02 + NORM(A)= 0.10286239D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2166960D-01 conv= 1.00D-05. + RLE energy= -0.1822451378 + DE(Corr)= -0.18235594 E(CORR)= -459.66219245 Delta=-9.52D-04 + NORM(A)= 0.10350296D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.5994024D-02 conv= 1.00D-05. + RLE energy= -0.1830760055 + DE(Corr)= -0.18543584 E(CORR)= -459.66527236 Delta=-3.08D-03 + NORM(A)= 0.10354829D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.9368113D-02 conv= 1.00D-05. + RLE energy= -0.1865361872 + DE(Corr)= -0.18566233 E(CORR)= -459.66549885 Delta=-2.26D-04 + NORM(A)= 0.10370452D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6690740D-03 conv= 1.00D-05. + RLE energy= -0.1862518087 + DE(Corr)= -0.18631344 E(CORR)= -459.66614995 Delta=-6.51D-04 + NORM(A)= 0.10369151D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.1345875D-04 conv= 1.00D-05. + RLE energy= -0.1862636386 + DE(Corr)= -0.18625988 E(CORR)= -459.66609639 Delta= 5.36D-05 + NORM(A)= 0.10369210D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.7988412D-05 conv= 1.00D-05. + RLE energy= -0.1862618919 + DE(Corr)= -0.18626227 E(CORR)= -459.66609878 Delta=-2.39D-06 + NORM(A)= 0.10369202D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.9675195D-06 conv= 1.00D-05. + RLE energy= -0.1862619587 + DE(Corr)= -0.18626195 E(CORR)= -459.66609847 Delta= 3.11D-07 + NORM(A)= 0.10369202D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4753840D-06 conv= 1.00D-05. + RLE energy= -0.1862619439 + DE(Corr)= -0.18626195 E(CORR)= -459.66609846 Delta= 7.48D-09 + NORM(A)= 0.10369202D+01 + CI/CC converged in 10 iterations to DelEn= 7.48D-09 Conv= 1.00D-07 ErrA1= 1.48D-06 Conv= 1.00D-05 + Largest amplitude= 4.94D-02 + Time for triples= 17.66 seconds. + T4(CCSD)= -0.56357851D-02 + T5(CCSD)= -0.22817572D-04 + CCSD(T)= -0.45967175706D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:21:24 2019, MaxMem= 33554432 cpu: 21.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G) + (?B) (T2G) (T2G) (?B) (T2G) (?A) (?A) (?A) (?A) + (A2U) (?A) (?A) (?A) (?A) (?A) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.88824 -10.61131 -8.09582 -8.07200 -8.07200 + Alpha occ. eigenvalues -- -1.13077 -0.56859 -0.50568 -0.50568 + Alpha virt. eigenvalues -- 0.44800 0.47892 0.47892 0.57620 0.58532 + Alpha virt. eigenvalues -- 0.59948 0.59948 0.63881 0.63881 2.16162 + Alpha virt. eigenvalues -- 2.17506 2.17506 2.21471 2.21471 2.32466 + Alpha virt. eigenvalues -- 2.33197 2.33197 2.35382 2.35382 2.38893 + Alpha virt. eigenvalues -- 2.38893 2.47878 2.52828 2.52828 4.46658 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -104.88824 -10.61131 -8.09582 -8.07200 -8.07200 + 1 1 Cl 1S 0.99954 -0.28121 0.00000 0.00000 0.00000 + 2 2S 0.00192 0.97910 0.00000 0.00000 0.00000 + 3 3S 0.00014 -0.00727 0.00000 0.00000 0.00000 + 4 4S -0.00038 0.07902 0.00000 0.00000 0.00000 + 5 5S -0.00005 0.00225 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.97364 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.97184 + 8 6PZ 0.00000 0.00000 0.00000 0.97364 0.00000 + 9 7PX 0.00000 0.00000 -0.00498 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00617 + 11 7PZ 0.00000 0.00000 0.00000 -0.00498 0.00000 + 12 8PX 0.00000 0.00000 0.05686 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.06081 + 14 8PZ 0.00000 0.00000 0.00000 0.05686 0.00000 + 15 9PX 0.00000 0.00000 0.00153 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10 + (A1G)--O O O O V + Eigenvalues -- -1.13077 -0.56859 -0.50568 -0.50568 0.44800 + 1 1 Cl 1S 0.08509 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.31467 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.62223 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.07598 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.39442 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 -0.26094 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 -0.26699 0.13153 + 8 6PZ 0.00000 0.00000 -0.26094 0.00000 0.00000 + 9 7PX 0.00000 0.55637 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.58986 -1.12123 + 11 7PZ 0.00000 0.00000 0.55637 0.00000 0.00000 + 12 8PX 0.00000 0.26221 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.26316 -0.03551 + 14 8PZ 0.00000 0.00000 0.26221 0.00000 0.00000 + 15 9PX 0.00000 0.34918 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.30800 1.39263 + 17 9PZ 0.00000 0.00000 0.34918 0.00000 0.00000 + 18 10D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 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+ 31 32 33 34 + 31 12F+2 0.00002 + 32 12F-2 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00003 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17079 + 2 2S -0.16421 2.11533 + 3 3S -0.00449 -0.06149 0.77444 + 4 4S -0.00468 0.07936 0.06453 0.02404 + 5 5S 0.00258 -0.06445 0.41969 0.03527 0.31115 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 2.03211 + 7 6PY 0.00000 1.96021 + 8 6PZ 0.00000 0.00000 2.03211 + 9 7PX -0.04656 0.00000 0.00000 0.61914 + 10 7PY 0.00000 -0.02630 0.00000 0.00000 0.34801 + 11 7PZ 0.00000 0.00000 -0.04656 0.00000 0.00000 + 12 8PX -0.01191 0.00000 0.00000 0.21526 0.00000 + 13 8PY 0.00000 0.02186 0.00000 0.00000 0.11419 + 14 8PZ 0.00000 0.00000 -0.01191 0.00000 0.00000 + 15 9PX -0.01016 0.00000 0.00000 0.27535 0.00000 + 16 9PY 0.00000 -0.00441 0.00000 0.00000 0.12873 + 17 9PZ 0.00000 0.00000 -0.01016 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.61914 + 12 8PX 0.00000 0.14397 + 13 8PY 0.00000 0.00000 0.07665 + 14 8PZ 0.21526 0.00000 0.00000 0.14397 + 15 9PX 0.00000 0.05843 0.00000 0.00000 0.24386 + 16 9PY 0.00000 0.00000 0.02593 0.00000 0.00000 + 17 9PZ 0.27535 0.00000 0.00000 0.05843 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.09487 + 17 9PZ 0.00000 0.24386 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00001 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00003 + 27 11D-2 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00003 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00010 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 + 31 12F+2 0.00004 + 32 12F-2 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00007 + 34 12F-3 0.00000 0.00000 0.00000 0.00016 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.90454 0.95227 0.95227 0.00000 + 3 3S 1.19269 0.59634 0.59634 0.00000 + 4 4S 0.19851 0.09926 0.09926 0.00000 + 5 5S 0.70423 0.35212 0.35212 0.00000 + 6 6PX 1.96349 0.98174 0.98174 0.00000 + 7 6PY 1.95136 0.98076 0.97061 0.01015 + 8 6PZ 1.96349 0.98174 0.98174 0.00000 + 9 7PX 1.06320 0.53160 0.53160 0.00000 + 10 7PY 0.56463 0.56581 -0.00118 0.56699 + 11 7PZ 1.06320 0.53160 0.53160 0.00000 + 12 8PX 0.40576 0.20288 0.20288 0.00000 + 13 8PY 0.23862 0.20821 0.03041 0.17780 + 14 8PZ 0.40576 0.20288 0.20288 0.00000 + 15 9PX 0.56749 0.28374 0.28374 0.00000 + 16 9PY 0.24512 0.24496 0.00016 0.24479 + 17 9PZ 0.56749 0.28374 0.28374 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00001 0.00001 0.00001 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00003 0.00002 0.00002 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00003 0.00001 0.00001 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00010 0.00010 0.00000 0.00010 + 31 12F+2 0.00004 0.00002 0.00002 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00007 0.00003 0.00003 0.00000 + 34 12F-3 0.00016 0.00016 0.00000 0.00016 + Condensed to atoms (all electrons): + 1 + 1 Cl 17.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Cl 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 1.000000 + Electronic spatial extent (au): = 27.5335 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.0887 YY= -10.8561 ZZ= -13.0887 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7442 YY= 1.4884 ZZ= -0.7442 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.9873 YYYY= -10.5889 ZZZZ= -14.9873 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.2621 XXZZ= -4.9958 YYZZ= -4.2621 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.094363143689D+03 KE= 4.594819365402D+02 + Symmetry AG KE= 3.240820391686D+02 + Symmetry B1G KE= 2.978524599147D-37 + Symmetry B2G KE= 1.020250765597D-53 + Symmetry B3G KE= 2.978524599148D-37 + Symmetry AU KE= 2.139730086802D-36 + Symmetry B1U KE= 4.589810596180D+01 + Symmetry B2U KE= 4.360368544808D+01 + Symmetry B3U KE= 4.589810596180D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -104.888242 137.136801 + 2 (A1G)--O -10.611315 21.798308 + 3 (T1U)--O -8.095816 20.665766 + 4 (T1U)--O -8.071999 20.665766 + 5 (T1U)--O -8.071999 20.606188 + 6 (A1G)--O -1.130773 3.105911 + 7 O -0.568589 2.283287 + 8 O -0.505678 2.283287 + 9 O -0.505678 2.391310 + 10 V 0.448000 1.317160 + 11 V 0.478920 1.401945 + 12 V 0.478920 1.401945 + 13 V 0.576199 2.412668 + 14 V 0.585317 1.396455 + 15 (T2G)--V 0.599483 1.383698 + 16 (T2G)--V 0.599483 1.383698 + 17 V 0.638813 1.382520 + 18 (T2G)--V 0.638813 1.382520 + 19 V 2.161618 4.168278 + 20 (T2G)--V 2.175063 4.169640 + 21 (T2G)--V 2.175063 4.169640 + 22 V 2.214714 4.170818 + 23 (T2G)--V 2.214714 4.170818 + 24 V 2.324659 3.190580 + 25 V 2.331970 3.183482 + 26 V 2.331970 3.183482 + 27 V 2.353819 3.177000 + 28 (A2U)--V 2.353819 3.177000 + 29 V 2.388929 3.177000 + 30 V 2.388929 3.177000 + 31 V 2.478783 8.618638 + 32 V 2.528278 8.589397 + 33 V 2.528278 8.589397 + 34 (A1G)--V 4.466579 14.080356 + Total kinetic energy from orbitals= 4.618732469039D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -2.778648 5.557296 -2.778648 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.7786 -145.428 -51.892 -48.510 0.0000 0.0000 1.0000 + 1 Cl(35) Bbb -2.7786 -145.428 -51.892 -48.510 1.0000 0.0000 0.0000 + Bcc 5.5573 290.856 103.785 97.019 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:21:24 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1(2)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Cl\\Version=ES64L-G0 + 9RevD.01\HF=-459.4798365\MP2=-459.6443754\MP3=-459.6655288\PUHF=-459.4 + 798365\PMP2-0=-459.6443754\MP4SDQ=-459.6664468\CCSD=-459.6660985\CCSD( + T)=-459.6717571\RMSD=8.108e-10\PG=OH [O(Cl1)]\\@ + + + THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. + -- M.D. KAMEN + Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:21:24 2019. diff --git a/G09/Atoms/VTZ/F.g09_zmat b/G09/Atoms/VTZ/F.g09_zmat new file mode 100644 index 0000000..d50f310 --- /dev/null +++ b/G09/Atoms/VTZ/F.g09_zmat @@ -0,0 +1,2 @@ +0,2 +F diff --git a/G09/Atoms/VTZ/F.inp b/G09/Atoms/VTZ/F.inp new file mode 100644 index 0000000..ce96e37 --- /dev/null +++ b/G09/Atoms/VTZ/F.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +F + + diff --git a/G09/Atoms/VTZ/F.out b/G09/Atoms/VTZ/F.out new file mode 100644 index 0000000..4b14d31 --- /dev/null +++ b/G09/Atoms/VTZ/F.out @@ -0,0 +1,1240 @@ + Entering Gaussian System, Link 0=g09 + Input=F.inp + Output=F.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1749.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1750. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:21:25 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + F + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 19 + AtmWgt= 18.9984033 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.6288670 + AtZNuc= 9.0000000 + Leave Link 101 at Wed Mar 27 11:21:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry F(2) + Framework group OH[O(F)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:21:25 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 26 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2257000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.3041000000D+00 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.9132000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.2672000000D+00 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.3107000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.8550000000D+00 0.1000000000D+01 + Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1917000000D+01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 52 primitive gaussians, 35 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:21:25 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 30 RedAO= T EigKep= 1.55D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Wed Mar 27 11:21:26 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:21:26 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -99.2602164669472 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) + (T2U) (T2U) (A2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + Leave Link 401 at Wed Mar 27 11:21:26 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2086352. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -99.3889169145203 + DIIS: error= 8.51D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.3889169145203 IErMin= 1 ErrMin= 8.51D-02 + ErrMax= 8.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-02 BMatP= 8.30D-02 + IDIUse=3 WtCom= 1.49D-01 WtEn= 8.51D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.149 Goal= None Shift= 0.000 + GapD= 1.149 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.96D-03 MaxDP=4.89D-02 OVMax= 5.46D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4003754125873 Delta-E= -0.011458498067 Rises=F Damp=F + DIIS: error= 9.29D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -99.4003754125873 IErMin= 2 ErrMin= 9.29D-03 + ErrMax= 9.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 8.30D-02 + IDIUse=3 WtCom= 9.07D-01 WtEn= 9.29D-02 + Coeff-Com: -0.116D-01 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.105D-01 0.101D+01 + Gap= 1.123 Goal= None Shift= 0.000 + RMSDP=6.10D-04 MaxDP=9.37D-03 DE=-1.15D-02 OVMax= 1.35D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4007983746726 Delta-E= -0.000422962085 Rises=F Damp=F + DIIS: error= 5.14D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -99.4007983746726 IErMin= 3 ErrMin= 5.14D-03 + ErrMax= 5.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.36D-03 + IDIUse=3 WtCom= 9.49D-01 WtEn= 5.14D-02 + Coeff-Com: -0.199D-01 0.327D+00 0.693D+00 + Coeff-En: 0.000D+00 0.641D-01 0.936D+00 + Coeff: -0.189D-01 0.313D+00 0.706D+00 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=2.31D-04 MaxDP=3.43D-03 DE=-4.23D-04 OVMax= 5.11D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4009348243027 Delta-E= -0.000136449630 Rises=F Damp=F + DIIS: error= 2.22D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -99.4009348243027 IErMin= 4 ErrMin= 2.22D-04 + ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 3.28D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 + Coeff-Com: 0.222D-02-0.480D-01-0.719D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.222D-02-0.479D-01-0.717D-01 0.112D+01 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=1.37D-05 MaxDP=1.77D-04 DE=-1.36D-04 OVMax= 1.76D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4009352519259 Delta-E= -0.000000427623 Rises=F Damp=F + DIIS: error= 2.16D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -99.4009352519259 IErMin= 5 ErrMin= 2.16D-05 + ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 6.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.105D-02-0.561D-02-0.992D-01 0.111D+01 + Coeff: 0.113D-03-0.105D-02-0.561D-02-0.992D-01 0.111D+01 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=2.20D-06 MaxDP=2.47D-05 DE=-4.28D-07 OVMax= 2.44D-05 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4009352588288 Delta-E= -0.000000006903 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -99.4009352588288 IErMin= 6 ErrMin= 5.29D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 8.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.800D-05 0.262D-03 0.461D-05 0.762D-02-0.151D+00 0.114D+01 + Coeff: -0.800D-05 0.262D-03 0.461D-05 0.762D-02-0.151D+00 0.114D+01 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=2.53D-07 MaxDP=4.20D-06 DE=-6.90D-09 OVMax= 6.61D-06 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4009352589278 Delta-E= -0.000000000099 Rises=F Damp=F + DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -99.4009352589278 IErMin= 7 ErrMin= 1.45D-07 + ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 2.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D-05-0.835D-04-0.423D-04-0.163D-03 0.195D-01-0.188D+00 + Coeff-Com: 0.117D+01 + Coeff: 0.332D-05-0.835D-04-0.423D-04-0.163D-03 0.195D-01-0.188D+00 + Coeff: 0.117D+01 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=7.24D-09 MaxDP=1.01D-07 DE=-9.89D-11 OVMax= 1.21D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -99.4009352589 A.U. after 7 cycles + NFock= 7 Conv=0.72D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.940286610537D+01 PE=-2.386667343061D+02 EE= 3.986293294183D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 11:21:27 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.13D-05 + Largest core mixing into a valence orbital is 1.42D-05 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 3.07D-05 + Range of M.O.s used for correlation: 2 30 + NBasis= 30 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 29 NOA= 4 NOB= 3 NVA= 25 NVB= 26 + Singles contribution to E2= -0.3402490301D-02 + Leave Link 801 at Wed Mar 27 11:21:27 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33320593 + LASXX= 5449 LTotXX= 5449 LenRXX= 5449 + LTotAB= 6378 MaxLAS= 73080 LenRXY= 73080 + NonZer= 82824 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 799425 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33320593 + LASXX= 4198 LTotXX= 4198 LenRXX= 54810 + LTotAB= 3629 MaxLAS= 54810 LenRXY= 3629 + NonZer= 62118 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 779335 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5227350930D-02 E2= -0.3317156486D-01 + alpha-beta T2 = 0.2343033081D-01 E2= -0.1524412903D+00 + beta-beta T2 = 0.2592573030D-02 E2= -0.1573103881D-01 + ANorm= 0.1015913592D+01 + E2 = -0.2047463843D+00 EUMP2 = -0.99605681643240D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.99400935259D+02 E(PMP2)= -0.99605681643D+02 + Leave Link 804 at Wed Mar 27 11:21:28 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.12250984D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0606294D-02 conv= 1.00D-05. + RLE energy= -0.2027207435 + E3= -0.10204764D-01 EROMP3= -0.99615886407D+02 + E4(SDQ)= -0.68641260D-03 ROMP4(SDQ)= -0.99616572819D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20269970 E(Corr)= -99.603634962 + NORM(A)= 0.10155207D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.1222189D-02 conv= 1.00D-05. + RLE energy= -0.2040486819 + DE(Corr)= -0.21274648 E(CORR)= -99.613681735 Delta=-1.00D-02 + NORM(A)= 0.10157355D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.3170295D-02 conv= 1.00D-05. + RLE energy= -0.2090772956 + DE(Corr)= -0.21304947 E(CORR)= -99.613984730 Delta=-3.03D-04 + NORM(A)= 0.10167306D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.3437609D-02 conv= 1.00D-05. + RLE energy= -0.2177751710 + DE(Corr)= -0.21415751 E(CORR)= -99.615092769 Delta=-1.11D-03 + NORM(A)= 0.10189009D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2670589D-02 conv= 1.00D-05. + RLE energy= -0.2150316682 + DE(Corr)= -0.21620108 E(CORR)= -99.617136339 Delta=-2.04D-03 + NORM(A)= 0.10181929D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.5502976D-03 conv= 1.00D-05. + RLE energy= -0.2157438069 + DE(Corr)= -0.21557634 E(CORR)= -99.616511601 Delta= 6.25D-04 + NORM(A)= 0.10183798D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.1379733D-04 conv= 1.00D-05. + RLE energy= -0.2157425462 + DE(Corr)= -0.21574294 E(CORR)= -99.616678195 Delta=-1.67D-04 + NORM(A)= 0.10183793D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.4484547D-05 conv= 1.00D-05. + RLE energy= -0.2157424940 + DE(Corr)= -0.21574246 E(CORR)= -99.616677723 Delta= 4.72D-07 + NORM(A)= 0.10183792D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.0241739D-06 conv= 1.00D-05. + RLE energy= -0.2157424646 + DE(Corr)= -0.21574245 E(CORR)= -99.616677711 Delta= 1.20D-08 + NORM(A)= 0.10183792D+01 + CI/CC converged in 9 iterations to DelEn= 1.20D-08 Conv= 1.00D-07 ErrA1= 7.02D-06 Conv= 1.00D-05 + Largest amplitude= 4.10D-02 + Time for triples= 22.25 seconds. + T4(CCSD)= -0.37014798D-02 + T5(CCSD)= 0.72659867D-04 + CCSD(T)= -0.99620306531D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:22:10 2019, MaxMem= 33554432 cpu: 26.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to 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0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00001 0.00001 0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00006 0.00006 0.00000 0.00006 + 25 10F+1 0.00002 0.00001 0.00001 0.00000 + 26 10F-1 0.00002 0.00001 0.00001 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 F 9.000000 + Atomic-Atomic Spin Densities. + 1 + 1 F 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 1.000000 + Electronic spatial extent (au): = 10.1298 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.8368 YY= -4.8368 ZZ= -3.9514 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2951 YY= -0.2951 ZZ= 0.5903 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2.8153 YYYY= -2.8153 ZZZZ= -1.9698 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.9384 XXZZ= -0.7975 YYZZ= -0.7975 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-2.386667331109D+02 KE= 9.940286610537D+01 + Symmetry AG KE= 8.270539784898D+01 + Symmetry B1G KE=-3.261365391389D-55 + Symmetry B2G KE= 2.420736657159D-37 + Symmetry B3G KE= 2.420736657158D-37 + Symmetry AU KE= 1.402297523836D-36 + Symmetry B1U KE= 3.468875919895D+00 + Symmetry B2U KE= 6.614296168252D+00 + Symmetry B3U KE= 6.614296168252D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -26.401886 37.260184 + 2 (A1G)--O -1.660565 4.092515 + 3 O -0.829606 3.307148 + 4 O -0.725064 3.307148 + 5 O -0.725064 3.468876 + 6 V 0.855858 2.128788 + 7 V 0.904638 2.283301 + 8 V 0.904638 2.283301 + 9 (A1G)--V 1.133868 3.274195 + 10 (EG)--V 2.150278 2.976103 + 11 (T2G)--V 2.169340 2.976080 + 12 (T2G)--V 2.169340 2.976080 + 13 (T2G)--V 2.221286 2.976491 + 14 (EG)--V 2.221286 2.976491 + 15 V 4.913851 11.938115 + 16 V 4.999983 11.944858 + 17 V 4.999983 11.944858 + 18 V 7.256323 8.625923 + 19 V 7.267063 8.626394 + 20 V 7.267063 8.626394 + 21 (A2U)--V 7.299473 8.626500 + 22 V 7.299473 8.626500 + 23 V 7.353009 8.626500 + 24 V 7.353009 8.626500 + 25 (T2G)--V 8.683044 12.432547 + 26 (T2G)--V 8.710744 12.426020 + 27 (T2G)--V 8.710744 12.426020 + 28 (T2G)--V 8.788881 12.425608 + 29 (T2G)--V 8.788881 12.425608 + 30 (T2G)--V 9.477959 31.229510 + Total kinetic energy from orbitals= 1.028717420253D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -3.084932 -3.084932 6.169864 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.0849 -1549.332 -552.840 -516.801 1.0000 0.0000 0.0000 + 1 F(19) Bbb -3.0849 -1549.332 -552.840 -516.801 0.0000 1.0000 0.0000 + Bcc 6.1699 3098.664 1105.680 1033.603 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:22:11 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\F1(2)\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R + evD.01\HF=-99.4009353\MP2=-99.6056816\MP3=-99.6158864\PUHF=-99.4009353 + \PMP2-0=-99.6056816\MP4SDQ=-99.6165728\CCSD=-99.6166777\CCSD(T)=-99.62 + 03065\RMSD=7.243e-09\PG=OH [O(F1)]\\@ + + + THE IRISH PIG + 'TWAS AN EVENING IN NOVEMBER, + AS I VERY WELL REMEMBER + I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, + BUT MY KNEES WERE ALL A'FLUTTER + SO I LANDED IN THE GUTTER, + AND A PIG CAME UP AND LAY DOWN BY MY SIDE. + + YES, I LAY THERE IN THE GUTTER + THINKING THOUGHTS I COULD NOT UTTER + WHEN A COLLEEN PASSING BY DID SOFTLY SAY, + 'YE CAN TELL A MAN THAT BOOZES + BY THE COMPANY THAT HE CHOOSES.' - + AT THAT, THE PIG GOT UP AND WALKED AWAY! + -- THE ECONOMIST, AUGUST 23, 1986 + Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:22:11 2019. diff --git a/G09/Atoms/VTZ/H.g09_zmat b/G09/Atoms/VTZ/H.g09_zmat new file mode 100644 index 0000000..a89c19f --- /dev/null +++ b/G09/Atoms/VTZ/H.g09_zmat @@ -0,0 +1,2 @@ +0,2 +H diff --git a/G09/Atoms/VTZ/H.inp b/G09/Atoms/VTZ/H.inp new file mode 100644 index 0000000..c0b1704 --- /dev/null +++ b/G09/Atoms/VTZ/H.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +H + + diff --git a/G09/Atoms/VTZ/H.out b/G09/Atoms/VTZ/H.out new file mode 100644 index 0000000..44444eb --- /dev/null +++ b/G09/Atoms/VTZ/H.out @@ -0,0 +1,513 @@ + Entering Gaussian System, Link 0=g09 + Input=H.inp + Output=H.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1754.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1755. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:22:11 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + H + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Wed Mar 27 11:22:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry H(2) + Framework group OH[O(H)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:22:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + AO basis set (Overlap normalization): + Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H1 Shell 4 P 1 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 17 primitive gaussians, 15 cartesian basis functions + 1 alpha electrons 0 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:22:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 14 RedAO= T EigKep= 3.09D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 11:22:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:22:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En=-0.462181961591488 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) + Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) + (T2G) (T2G) (T1U) (T1U) (T1U) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Wed Mar 27 11:22:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=849576. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.495613780920018 + DIIS: error= 2.25D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.495613780920018 IErMin= 1 ErrMin= 2.25D-02 + ErrMax= 2.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-03 BMatP= 2.29D-03 + IDIUse=3 WtCom= 7.75D-01 WtEn= 2.25D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + GapD= 0.520 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=8.31D-03 MaxDP=1.18D-01 OVMax= 8.77D-02 + + Cycle 2 Pass 1 IDiag 1: + E=-0.499779950382293 Delta-E= -0.004166169462 Rises=F Damp=F + DIIS: error= 3.31D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.499779950382293 IErMin= 2 ErrMin= 3.31D-03 + ErrMax= 3.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-05 BMatP= 2.29D-03 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02 + Coeff-Com: -0.241D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.233D-01 0.102D+01 + Gap= 0.501 Goal= None Shift= 0.000 + RMSDP=3.81D-04 MaxDP=5.65D-03 DE=-4.17D-03 OVMax= 3.27D-03 + + Cycle 3 Pass 1 IDiag 1: + E=-0.499809478019502 Delta-E= -0.000029527637 Rises=F Damp=F + DIIS: error= 3.00D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.499809478019502 IErMin= 3 ErrMin= 3.00D-04 + ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 7.02D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 + Coeff-Com: -0.577D-02-0.762D-01 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.575D-02-0.760D-01 0.108D+01 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=4.05D-05 MaxDP=4.93D-04 DE=-2.95D-05 OVMax= 6.32D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.499809810935473 Delta-E= -0.000000332916 Rises=F Damp=F + DIIS: error= 5.62D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.499809810935473 IErMin= 4 ErrMin= 5.62D-06 + ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 5.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D-04-0.448D-02 0.509D-01 0.954D+00 + Coeff: 0.212D-04-0.448D-02 0.509D-01 0.954D+00 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=2.68D-06 MaxDP=3.67D-05 DE=-3.33D-07 OVMax= 2.63D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.499809811301837 Delta-E= -0.000000000366 Rises=F Damp=F + DIIS: error= 2.05D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.499809811301837 IErMin= 5 ErrMin= 2.05D-08 + ErrMax= 2.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-15 BMatP= 2.08D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-2.29D-25 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.834D-07 0.324D-05 0.358D-02 0.996D+00 + Coeff: -0.834D-07 0.324D-05 0.358D-02 0.996D+00 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=9.50D-09 MaxDP=1.30D-07 DE=-3.66D-10 OVMax= 9.25D-08 + + SCF Done: E(ROHF) = -0.499809811302 A.U. after 5 cycles + NFock= 5 Conv=0.95D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.997871261456D-01 PE=-9.995969374474D-01 EE= 0.000000000000D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 11:22:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 14 + NBasis= 14 NAE= 1 NBE= 0 NFC= 0 NFV= 0 + NROrb= 14 NOA= 1 NOB= 0 NVA= 13 NVB= 14 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.1008091747D-23 + Leave Link 801 at Wed Mar 27 11:22:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33392614 + LASXX= 166 LTotXX= 166 LenRXX= 166 + LTotAB= 249 MaxLAS= 1680 LenRXY= 1680 + NonZer= 1974 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 722742 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000000000D+01 + E2 = -0.1008091747D-23 EUMP2 = -0.49980981130184D+00 + Leave Link 804 at Wed Mar 27 11:22:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + Illegal file or unit passed to FileIO. + FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140586094627248 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6160384 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4333873 4325376 5177344 4194304 4128768 4194335 + End 4390912 4333104 6160384 4194335 4128795 4194470 + End1 4390912 4333104 6160384 4194335 4128795 4194470 + Wr Pntr 4333873 4325376 5177344 4194304 4128768 4194470 + Rd Pntr 4333913 4325376 5177344 4194335 4128795 4194470 + Length 57039 7728 983040 31 27 135 + + Number 16 25 30 110 201 203 + Base 4128795 3997696 4915200 4063232 4194304 4128768 + End 4129017 3997709 4915213 4063245 4194470 4130448 + End1 4129017 4063232 4980736 4128768 4259840 4194304 + Wr Pntr 4128795 3997696 4915213 4063232 4194304 4128768 + Rd Pntr 4129017 3997709 4915213 4063232 4194304 4128768 + Length 222 13 13 13 166 1680 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725022 983044 1048598 2621470 2818153 + End1 524288 786432 1048576 1114112 2686976 2883584 + Wr Pntr 458752 720896 983040 1048576 2621440 2818048 + Rd Pntr 458752 720896 983040 1048576 2621470 2818048 + Length 1000 4126 4 22 30 105 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2752932 2687291 3014670 2949435 2424842 1638435 + End1 2818048 2752512 3080192 3014656 2490368 1703936 + Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Length 420 315 14 315 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145756 3080220 3342532 3408068 3473513 3539049 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145756 3080192 3342336 3407872 3473408 3538944 + Length 28 28 196 196 105 105 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3735657 3211369 3801193 3866729 3932356 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3801193 3866729 3932160 4456448 + Length 105 105 105 105 196 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587548 4653448 4718788 1376294 1245203 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587548 4653056 4718592 1376256 1245184 1900544 + Length 28 392 196 38 19 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4390912 + End 1441793 1185754 3604494 3670030 2162976 4390914 + End1 1507328 1245184 3670016 3735552 2228224 4456448 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Length 1 6106 14 14 288 2 + + Number 571 577 579 580 581 582 + Base 4333768 2097152 1310720 1769472 1835008 2031616 + End 4333873 2097204 1310728 1769704 1835312 2031658 + End1 4333873 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4333768 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4333768 2097152 1310720 1769472 1835008 2031616 + Length 105 52 8 232 304 42 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5111808 2490368 2555904 + End 1966082 2228230 786434 5112878 2490369 2555905 + End1 2031616 2293760 851968 5177344 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4333104 1703936 1114112 + End 3276828 4522012 2293957 4333768 1704072 1114153 + End1 3342336 4587520 2359296 4333768 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4333104 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4333768 1703936 1114112 + Length 28 28 197 664 136 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2883780 4784156 2359355 1572870 4849668 4260232 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849668 4259840 + Length 196 28 59 6 4 392 + + Number 761 989 991 992 993 994 + Base 1507328 524288 655360 589824 393216 65536 + End 1507329 544288 661922 589833 393416 65566 + End1 1572864 589824 720896 655360 458752 131072 + Wr Pntr 1507328 524288 655360 589824 393216 65536 + Rd Pntr 1507328 524288 655360 589824 393216 65536 + Length 1 20000 6562 9 200 30 + + Number 995 996 997 998 999 1001 + Base 327680 196608 262144 131072 851968 4980736 + End 327700 196808 262236 131272 954472 4980807 + End1 393216 262144 327680 196608 983040 5046272 + Wr Pntr 327680 196608 262144 131272 851968 4980736 + Rd Pntr 327680 196608 262144 131272 851968 4980736 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5046272 + End 5046285 + End1 5111808 + Wr Pntr 5046285 + Rd Pntr 5046285 + Length 13 + + + dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 508 522 536 538 634 + Base 66668 65536 65766 66458 66563 65794 + End 131072 65566 65794 66563 66668 66458 + End1 131072 65566 65794 66563 66668 66458 + Wr Pntr 66668 65536 65766 66458 66563 65794 + Rd Pntr 66668 65536 65766 66458 66563 65794 + Length 64404 30 28 105 105 664 + + Number 998 + Base 65566 + End 65766 + End1 65766 + Wr Pntr 65566 + Rd Pntr 65566 + Length 200 + + + dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 + defal = T LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 + Base 65536 + End 131072 + End1 131072 + Wr Pntr 65536 + Rd Pntr 65536 + Length 65536 + Error termination in NtrErr: + NtrErr Called from FileIO. diff --git a/G09/Atoms/VTZ/Li.g09_zmat b/G09/Atoms/VTZ/Li.g09_zmat new file mode 100644 index 0000000..e965a72 --- /dev/null +++ b/G09/Atoms/VTZ/Li.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Li diff --git a/G09/Atoms/VTZ/Li.inp b/G09/Atoms/VTZ/Li.inp new file mode 100644 index 0000000..8dd949c --- /dev/null +++ b/G09/Atoms/VTZ/Li.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +Li + + diff --git a/G09/Atoms/VTZ/Li.out b/G09/Atoms/VTZ/Li.out new file mode 100644 index 0000000..0fbc6a1 --- /dev/null +++ b/G09/Atoms/VTZ/Li.out @@ -0,0 +1,582 @@ + Entering Gaussian System, Link 0=g09 + Input=Li.inp + Output=Li.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1756.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1757. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:22:14 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Li + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 7 + AtmWgt= 7.0160045 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -4.0100000 + NMagM= 3.2564240 + AtZNuc= 3.0000000 + Leave Link 101 at Wed Mar 27 11:22:14 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Li(2) + Framework group OH[O(Li)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:22:14 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 28 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.5988000000D+04 0.1746665620D-03 + 0.8989000000D+03 0.1348687098D-02 + 0.2059000000D+03 0.6961571010D-02 + 0.5924000000D+02 0.2742024687D-01 + 0.1987000000D+02 0.8698793269D-01 + 0.7406000000D+01 0.2118377189D+00 + 0.2930000000D+01 0.3948138846D+00 + 0.1189000000D+01 0.4034615581D+00 + Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2059000000D+03 0.6657355503D-04 + 0.5924000000D+02 -0.3177819442D-03 + 0.1987000000D+02 -0.8127802512D-03 + 0.7406000000D+01 -0.1693763873D-01 + 0.2930000000D+01 -0.5309571794D-01 + 0.1189000000D+01 -0.3079847608D+00 + 0.4798000000D+00 -0.6765232842D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.7509000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2832000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3266000000D+01 0.3554468856D-01 + 0.6511000000D+00 0.1957964548D+00 + 0.1696000000D+00 0.8639954123D+00 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.5578000000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.2050000000D-01 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1874000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.8010000000D-01 0.1000000000D+01 + Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1829000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 54 primitive gaussians, 35 cartesian basis functions + 2 alpha electrons 1 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:22:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 30 RedAO= T EigKep= 2.56D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Wed Mar 27 11:22:15 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:22:15 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -7.38789923404673 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Wed Mar 27 11:22:15 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2088762. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.42940326170044 + DIIS: error= 2.89D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.42940326170044 IErMin= 1 ErrMin= 2.89D-02 + ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-03 BMatP= 5.58D-03 + IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.103 Goal= None Shift= 0.000 + GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.98D-03 MaxDP=3.58D-02 OVMax= 1.31D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -7.43096208565792 Delta-E= -0.001558823957 Rises=F Damp=T + DIIS: error= 1.57D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43096208565792 IErMin= 2 ErrMin= 1.57D-02 + ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 5.58D-03 + IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 + Coeff-Com: -0.112D+01 0.212D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.943D+00 0.194D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=8.57D-04 MaxDP=1.92D-02 DE=-1.56D-03 OVMax= 1.08D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.43266162017234 Delta-E= -0.001699534514 Rises=F Damp=F + DIIS: error= 7.71D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43266162017234 IErMin= 3 ErrMin= 7.71D-04 + ErrMax= 7.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 1.56D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.71D-03 + Coeff-Com: -0.459D+00 0.852D+00 0.607D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.456D+00 0.846D+00 0.610D+00 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=3.44D-04 MaxDP=1.03D-02 DE=-1.70D-03 OVMax= 4.51D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -7.43267474000881 Delta-E= -0.000013119836 Rises=F Damp=F + DIIS: error= 3.43D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43267474000881 IErMin= 4 ErrMin= 3.43D-04 + ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-07 BMatP= 4.64D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 + Coeff-Com: -0.112D+00 0.219D+00-0.613D+00 0.151D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.112D+00 0.218D+00-0.611D+00 0.150D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.60D-04 MaxDP=7.89D-03 DE=-1.31D-05 OVMax= 3.49D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.43267858599808 Delta-E= -0.000003845989 Rises=F Damp=F + DIIS: error= 8.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43267858599808 IErMin= 5 ErrMin= 8.31D-05 + ErrMax= 8.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-08 BMatP= 8.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.658D-02 0.121D-01 0.277D-01-0.387D+00 0.135D+01 + Coeff: -0.658D-02 0.121D-01 0.277D-01-0.387D+00 0.135D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=8.58D-05 MaxDP=2.62D-03 DE=-3.85D-06 OVMax= 1.15D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -7.43267885743779 Delta-E= -0.000000271440 Rises=F Damp=F + DIIS: error= 4.41D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43267885743779 IErMin= 6 ErrMin= 4.41D-06 + ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 5.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-03-0.156D-03-0.441D-02 0.398D-01-0.184D+00 0.115D+01 + Coeff: 0.109D-03-0.156D-03-0.441D-02 0.398D-01-0.184D+00 0.115D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=5.00D-06 MaxDP=1.53D-04 DE=-2.71D-07 OVMax= 6.73D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -7.43267885823828 Delta-E= -0.000000000800 Rises=F Damp=F + DIIS: error= 5.19D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43267885823828 IErMin= 7 ErrMin= 5.19D-08 + ErrMax= 5.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-14 BMatP= 1.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.480D-05-0.907D-05 0.265D-04-0.273D-03 0.315D-02-0.308D-01 + Coeff-Com: 0.103D+01 + Coeff: 0.480D-05-0.907D-05 0.265D-04-0.273D-03 0.315D-02-0.308D-01 + Coeff: 0.103D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=5.53D-08 MaxDP=1.69D-06 DE=-8.00D-10 OVMax= 7.44D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -7.43267885823840 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.35D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43267885823840 IErMin= 8 ErrMin= 3.35D-09 + ErrMax= 3.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-17 BMatP= 2.17D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 8.42D-29 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.319D-08-0.104D-05 0.130D-04-0.116D-03 0.185D-02-0.235D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.319D-08-0.104D-05 0.130D-04-0.116D-03 0.185D-02-0.235D-01 + Coeff: 0.102D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=3.78D-09 MaxDP=1.16D-07 DE=-1.16D-13 OVMax= 5.09D-08 + + SCF Done: E(ROHF) = -7.43267885824 A.U. after 8 cycles + NFock= 8 Conv=0.38D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.432671556779D+00 PE=-1.714627013478D+01 EE= 2.280919719760D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 11:22:16 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.08D-04 + Largest core mixing into a valence orbital is 2.51D-04 + Range of M.O.s used for correlation: 2 30 + NBasis= 30 NAE= 2 NBE= 1 NFC= 1 NFV= 0 + NROrb= 29 NOA= 1 NOB= 0 NVA= 28 NVB= 29 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.3013401330D-10 + Leave Link 801 at Wed Mar 27 11:22:16 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33317184 + LASXX= 1504 LTotXX= 1504 LenRXX= 1504 + LTotAB= 1761 MaxLAS= 18270 LenRXY= 18270 + NonZer= 20706 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 740670 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000000000D+01 + E2 = -0.3013401330D-10 EUMP2 = -0.74326788582685D+01 + Leave Link 804 at Wed Mar 27 11:22:17 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + Illegal file or unit passed to FileIO. + FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140458473186664 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6160384 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4357740 4325376 5177344 4194304 4128768 4194428 + End 4390912 4355064 6160384 4194428 4128851 4195808 + End1 4390912 4355064 6160384 4194428 4128851 4195808 + Wr Pntr 4357740 4325376 5177344 4194304 4128768 4195808 + Rd Pntr 4357877 4325376 5177344 4194428 4128851 4195808 + Length 33172 29688 983040 124 83 1380 + + Number 16 25 30 110 201 203 + Base 4128851 3997696 4915200 4063232 4194304 4128768 + End 4130529 3997724 4915228 4063260 4195808 4147038 + End1 4130529 4063232 4980736 4128768 4259840 4194304 + Wr Pntr 4128851 3997696 4915228 4063232 4194304 4128768 + Rd Pntr 4130529 3997724 4915228 4063232 4194304 4128768 + Length 1678 28 28 28 1504 18270 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725046 983044 1048598 2621470 2818513 + End1 524288 786432 1048576 1114112 2686976 2883584 + Wr Pntr 458752 720896 983040 1048576 2621440 2818048 + Rd Pntr 458752 720896 983040 1048576 2621470 2818048 + Length 1000 4150 4 22 30 465 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2754372 2688371 3014686 2950515 2424842 1638435 + End1 2818048 2752512 3080192 3014656 2490368 1703936 + Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Length 1860 1395 30 1395 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145788 3080252 3343236 3408772 3473873 3539409 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145788 3080192 3342336 3407872 3473408 3538944 + Length 60 60 900 900 465 465 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3736017 3211729 3801553 3867089 3933060 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3801553 3867089 3932160 4456448 + Length 465 465 465 465 900 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587580 4654796 4719433 1376294 1245205 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587578 4653056 4718592 1376256 1245184 1900544 + Length 60 1740 841 38 21 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4390912 + End 1441793 1185754 3604510 3670046 2163168 4390914 + End1 1507328 1245184 3670016 3735552 2228224 4456448 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Length 1 6106 30 30 480 2 + + Number 571 577 579 580 581 582 + Base 4357275 2097152 1310720 1769472 1835008 2031616 + End 4357740 2097204 1310728 1769992 1835600 2031706 + End1 4357740 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4357275 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4357275 2097152 1310720 1769472 1835008 2031616 + Length 465 52 8 520 592 90 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5111808 2490368 2555904 + End 1966082 2228230 786434 5112878 2490369 2555905 + End1 2031616 2293760 851968 5177344 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4355064 1703936 1114112 + End 3276860 4522042 2293957 4357275 1704179 1114153 + End1 3342336 4587520 2359296 4357275 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4355064 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4357275 1703936 1114112 + Length 60 58 197 2211 243 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2884484 4784186 2359355 1572870 4849670 4261640 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849670 4259840 + Length 900 58 59 6 6 1800 + + Number 761 989 991 992 993 994 + Base 1507328 524288 655360 589824 393216 65536 + End 1507329 544288 661922 589833 393416 65566 + End1 1572864 589824 720896 655360 458752 131072 + Wr Pntr 1507328 524288 655360 589824 393216 65536 + Rd Pntr 1507328 524288 655360 589824 393216 65536 + Length 1 20000 6562 9 200 30 + + Number 995 996 997 998 999 1001 + Base 327680 196608 262144 131072 851968 4980736 + End 327700 196808 262236 131272 954472 4980807 + End1 393216 262144 327680 196608 983040 5046272 + Wr Pntr 327680 196608 262144 131272 851968 4980736 + Rd Pntr 327680 196608 262144 131272 851968 4980736 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5046272 + End 5046300 + End1 5111808 + Wr Pntr 5046300 + Rd Pntr 5046300 + Length 28 + + + dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 508 522 536 538 634 + Base 68967 65536 65766 68037 68502 65826 + End 131072 65566 65826 68502 68967 68037 + End1 131072 65566 65826 68502 68967 68037 + Wr Pntr 68967 65536 65766 68037 68502 65826 + Rd Pntr 68967 65536 65766 68037 68502 65826 + Length 62105 30 60 465 465 2211 + + Number 998 + Base 65566 + End 65766 + End1 65766 + Wr Pntr 65566 + Rd Pntr 65566 + Length 200 + + + dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 + defal = T LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 + Base 65536 + End 131072 + End1 131072 + Wr Pntr 65536 + Rd Pntr 65536 + Length 65536 + Error termination in NtrErr: + NtrErr Called from FileIO. diff --git a/G09/Atoms/VTZ/Mg.g09_zmat b/G09/Atoms/VTZ/Mg.g09_zmat new file mode 100644 index 0000000..2d715bb --- /dev/null +++ b/G09/Atoms/VTZ/Mg.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Mg diff --git a/G09/Atoms/VTZ/Mg.inp b/G09/Atoms/VTZ/Mg.inp new file mode 100644 index 0000000..488b6a5 --- /dev/null +++ b/G09/Atoms/VTZ/Mg.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Mg + + diff --git a/G09/Atoms/VTZ/Mg.out b/G09/Atoms/VTZ/Mg.out new file mode 100644 index 0000000..1c65374 --- /dev/null +++ b/G09/Atoms/VTZ/Mg.out @@ -0,0 +1,1419 @@ + Entering Gaussian System, Link 0=g09 + Input=Mg.inp + Output=Mg.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1758.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1759. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:22:18 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Mg + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 24 + AtmWgt= 23.9850450 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 12.0000000 + Leave Link 101 at Wed Mar 27 11:22:18 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Mg + Framework group OH[O(Mg)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:22:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 62 were deleted. + AO basis set (Overlap normalization): + Atom Mg1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1649000000D+06 0.7284663978D-04 + 0.2471000000D+05 0.5655130773D-03 + 0.5628000000D+04 0.2956746840D-02 + 0.1596000000D+04 0.1227125841D-01 + 0.5210000000D+03 0.4264479769D-01 + 0.1880000000D+03 0.1227472434D+00 + 0.7301000000D+02 0.2741814630D+00 + 0.2990000000D+02 0.4005758598D+00 + 0.1254000000D+02 0.2635158449D+00 + 0.4306000000D+01 0.3470335685D-01 + 0.7417000000D+00 0.5027751519D-02 + Atom Mg1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+04 -0.3592771708D-04 + 0.5210000000D+03 -0.2438981411D-03 + 0.1880000000D+03 -0.2467083263D-02 + 0.7301000000D+02 -0.1286847819D-01 + 0.2990000000D+02 -0.5657331513D-01 + 0.1254000000D+02 -0.8419644668D-01 + 0.4306000000D+01 0.1950408446D+00 + 0.1826000000D+01 0.5662146720D+00 + 0.7417000000D+00 0.3618685040D+00 + Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.5210000000D+03 0.5330378663D-05 + 0.7301000000D+02 0.2440216066D-03 + 0.2990000000D+02 0.8853848983D-03 + 0.1254000000D+02 0.3091029187D-02 + 0.4306000000D+01 -0.1141639583D-01 + 0.1826000000D+01 -0.7041727597D-01 + 0.7417000000D+00 -0.2870483765D+00 + 0.7612000000D-01 0.1091535994D+01 + Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1457000000D+00 0.1000000000D+01 + Atom Mg1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.3310000000D-01 0.1000000000D+01 + Atom Mg1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.3169000000D+03 0.2074665815D-02 + 0.7486000000D+02 0.1628176910D-01 + 0.2372000000D+02 0.7384205981D-01 + 0.8669000000D+01 0.2142052614D+00 + 0.3363000000D+01 0.3819521783D+00 + 0.1310000000D+01 0.3978743716D+00 + 0.4911000000D+00 0.1525000654D+00 + Atom Mg1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.2372000000D+02 -0.1083719177D-02 + 0.8669000000D+01 -0.6019129471D-02 + 0.3363000000D+01 -0.2024619303D-01 + 0.1310000000D+01 -0.4432394861D-01 + 0.4911000000D+00 -0.8205727008D-01 + 0.2364000000D+00 0.1088480591D+01 + Atom Mg1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8733000000D-01 0.1000000000D+01 + Atom Mg1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.3237000000D-01 0.1000000000D+01 + Atom Mg1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1260000000D+00 0.1000000000D+01 + Atom Mg1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.2940000000D+00 0.1000000000D+01 + Atom Mg1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.2520000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 7 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 6 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 34 basis functions, 97 primitive gaussians, 39 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:22:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 34 RedAO= T EigKep= 7.01D-02 NBF= 9 2 2 2 1 6 6 6 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 + Leave Link 302 at Wed Mar 27 11:22:19 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:22:19 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.24D-02 ExpMax= 1.65D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -199.340723743836 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Wed Mar 27 11:22:19 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2179093. + IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 + LenX= 33477488 LenY= 33475526 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -199.598772546479 + DIIS: error= 6.13D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -199.598772546479 IErMin= 1 ErrMin= 6.13D-02 + ErrMax= 6.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-02 BMatP= 3.50D-02 + IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.305 Goal= None Shift= 0.000 + GapD= 0.305 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.97D-03 MaxDP=8.24D-02 OVMax= 2.22D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -199.606006402245 Delta-E= -0.007233855766 Rises=F Damp=T + DIIS: error= 2.94D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -199.606006402245 IErMin= 2 ErrMin= 2.94D-02 + ErrMax= 2.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-03 BMatP= 3.50D-02 + IDIUse=3 WtCom= 7.06D-01 WtEn= 2.94D-01 + Coeff-Com: -0.943D+00 0.194D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.666D+00 0.167D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=2.98D-03 MaxDP=4.08D-02 DE=-7.23D-03 OVMax= 6.64D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -199.613325189316 Delta-E= -0.007318787071 Rises=F Damp=F + DIIS: error= 9.09D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -199.613325189316 IErMin= 3 ErrMin= 9.09D-04 + ErrMax= 9.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 8.32D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.09D-03 + Coeff-Com: 0.281D+00-0.583D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.279D+00-0.578D+00 0.130D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=3.04D-04 MaxDP=4.62D-03 DE=-7.32D-03 OVMax= 3.78D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -199.613347024048 Delta-E= -0.000021834732 Rises=F Damp=F + DIIS: error= 9.57D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -199.613347024048 IErMin= 4 ErrMin= 9.57D-05 + ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-08 BMatP= 7.83D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.494D-01 0.102D+00-0.258D+00 0.121D+01 + Coeff: -0.494D-01 0.102D+00-0.258D+00 0.121D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=4.13D-05 MaxDP=7.55D-04 DE=-2.18D-05 OVMax= 6.74D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -199.613347397874 Delta-E= -0.000000373827 Rises=F Damp=F + DIIS: error= 1.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -199.613347397874 IErMin= 5 ErrMin= 1.31D-05 + ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 8.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D-02-0.923D-02 0.259D-01-0.224D+00 0.120D+01 + Coeff: 0.447D-02-0.923D-02 0.259D-01-0.224D+00 0.120D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=7.98D-06 MaxDP=1.66D-04 DE=-3.74D-07 OVMax= 1.10D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -199.613347405644 Delta-E= -0.000000007770 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -199.613347405644 IErMin= 6 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-12 BMatP= 1.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.653D-03 0.134D-02-0.372D-02 0.371D-01-0.256D+00 0.122D+01 + Coeff: -0.653D-03 0.134D-02-0.372D-02 0.371D-01-0.256D+00 0.122D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=7.40D-07 MaxDP=1.67D-05 DE=-7.77D-09 OVMax= 8.45D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -199.613347405687 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 1.75D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -199.613347405687 IErMin= 7 ErrMin= 1.75D-08 + ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-15 BMatP= 8.45D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.336D-04-0.684D-04 0.174D-03-0.171D-02 0.106D-01-0.471D-01 + Coeff-Com: 0.104D+01 + Coeff: 0.336D-04-0.684D-04 0.174D-03-0.171D-02 0.106D-01-0.471D-01 + Coeff: 0.104D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=6.33D-09 MaxDP=9.44D-08 DE=-4.26D-11 OVMax= 1.01D-07 + + SCF Done: E(ROHF) = -199.613347406 A.U. after 7 cycles + NFock= 7 Conv=0.63D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.996109435746D+02 PE=-4.790401260785D+02 EE= 7.981583509824D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 11:22:20 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.24D-02 ExpMax= 1.65D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.02D-04 + Largest core mixing into a valence orbital is 9.68D-05 + Largest valence mixing into a core orbital is 3.02D-04 + Largest core mixing into a valence orbital is 9.68D-05 + Range of M.O.s used for correlation: 6 34 + NBasis= 34 NAE= 6 NBE= 6 NFC= 5 NFV= 0 + NROrb= 29 NOA= 1 NOB= 1 NVA= 28 NVB= 28 + Singles contribution to E2= -0.2382384009D-17 + Leave Link 801 at Wed Mar 27 11:22:20 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33296691 + LASXX= 1504 LTotXX= 1504 LenRXX= 1504 + LTotAB= 1761 MaxLAS= 22620 LenRXY= 22620 + NonZer= 25143 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 745020 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33296691 + LASXX= 1504 LTotXX= 1504 LenRXX= 1504 + LTotAB= 1624 MaxLAS= 22620 LenRXY= 22620 + NonZer= 25143 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 745020 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2763277958D-01 E2= -0.2352456167D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1013722240D+01 + E2 = -0.2352456167D-01 EUMP2 = -0.19963687196736D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19961334741D+03 E(PMP2)= -0.19963687197D+03 + Leave Link 804 at Wed Mar 27 11:22:22 2019, MaxMem= 33554432 cpu: 1.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2123824. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.66136957D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.3420337D-03 conv= 1.00D-05. + RLE energy= -0.0228919923 + E3= -0.59636467D-02 EROMP3= -0.19964283561D+03 + E4(SDQ)= -0.23515837D-02 ROMP4(SDQ)= -0.19964518720D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22874513E-01 E(Corr)= -199.63622192 + NORM(A)= 0.10129123D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.4752191D-02 conv= 1.00D-05. + RLE energy= -0.0231563398 + DE(Corr)= -0.28666246E-01 E(CORR)= -199.64201365 Delta=-5.79D-03 + NORM(A)= 0.10132954D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.3258468D-02 conv= 1.00D-05. + RLE energy= -0.0158455979 + DE(Corr)= -0.28784054E-01 E(CORR)= -199.64213146 Delta=-1.18D-04 + NORM(A)= 0.10058829D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0427593D-01 conv= 1.00D-05. + RLE energy= -0.0270736239 + DE(Corr)= -0.25242995E-01 E(CORR)= -199.63859040 Delta= 3.54D-03 + NORM(A)= 0.10202636D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0253168D-02 conv= 1.00D-05. + RLE energy= -0.0320076113 + DE(Corr)= -0.30656651E-01 E(CORR)= -199.64400406 Delta=-5.41D-03 + NORM(A)= 0.10319897D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0506857D-02 conv= 1.00D-05. + RLE energy= -0.0336177417 + DE(Corr)= -0.32947958E-01 E(CORR)= -199.64629536 Delta=-2.29D-03 + NORM(A)= 0.10364737D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.3431440D-04 conv= 1.00D-05. + RLE energy= -0.0337397582 + DE(Corr)= -0.33678327E-01 E(CORR)= -199.64702573 Delta=-7.30D-04 + NORM(A)= 0.10368435D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.1292480D-05 conv= 1.00D-05. + RLE energy= -0.0337262450 + DE(Corr)= -0.33734252E-01 E(CORR)= -199.64708166 Delta=-5.59D-05 + NORM(A)= 0.10368018D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2052220D-05 conv= 1.00D-05. + RLE energy= -0.0337301312 + DE(Corr)= -0.33728045E-01 E(CORR)= -199.64707545 Delta= 6.21D-06 + NORM(A)= 0.10368136D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7375970D-06 conv= 1.00D-05. + RLE energy= -0.0337295698 + DE(Corr)= -0.33729824E-01 E(CORR)= -199.64707723 Delta=-1.78D-06 + NORM(A)= 0.10368119D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.5465215D-08 conv= 1.00D-05. + RLE energy= -0.0337295720 + DE(Corr)= -0.33729570E-01 E(CORR)= -199.64707698 Delta= 2.54D-07 + NORM(A)= 0.10368119D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8330645D-08 conv= 1.00D-05. + RLE energy= -0.0337295715 + DE(Corr)= -0.33729572E-01 E(CORR)= -199.64707698 Delta=-1.46D-09 + NORM(A)= 0.10368119D+01 + CI/CC converged in 12 iterations to DelEn=-1.46D-09 Conv= 1.00D-07 ErrA1= 1.83D-08 Conv= 1.00D-05 + Largest amplitude= 9.37D-02 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + 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0.00000 + 9 7PX -0.00244 -0.00122 -0.00122 0.00000 + 10 7PY -0.00244 -0.00122 -0.00122 0.00000 + 11 7PZ -0.00244 -0.00122 -0.00122 0.00000 + 12 8PX 0.00200 0.00100 0.00100 0.00000 + 13 8PY 0.00200 0.00100 0.00100 0.00000 + 14 8PZ 0.00200 0.00100 0.00100 0.00000 + 15 9PX -0.00017 -0.00009 -0.00009 0.00000 + 16 9PY -0.00017 -0.00009 -0.00009 0.00000 + 17 9PZ -0.00017 -0.00009 -0.00009 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Mg 12.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Mg 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Mg 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Mg 0.000000 0.000000 + Electronic spatial extent (au): = 29.6022 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.2720 YY= -13.2720 ZZ= -13.2720 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -41.6945 YYYY= -41.6945 ZZZZ= -41.6945 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.8982 XXZZ= -13.8982 YYZZ= -13.8982 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-4.790401253337D+02 KE= 1.996109435746D+02 + Symmetry AG KE= 1.531071979779D+02 + Symmetry B1G KE= 1.186416319546D-60 + Symmetry B2G KE= 1.250649612197D-60 + Symmetry B3G KE= 1.052658009238D-60 + Symmetry AU KE= 2.103764779431D-61 + Symmetry B1U KE= 1.550124853223D+01 + Symmetry B2U KE= 1.550124853223D+01 + Symmetry B3U KE= 1.550124853223D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -49.031780 67.274258 + 2 (A1G)--O -3.767703 8.743495 + 3 (T1U)--O -2.282076 7.750624 + 4 (T1U)--O -2.282076 7.750624 + 5 (T1U)--O -2.282076 7.750624 + 6 (A1G)--O -0.253047 0.535846 + 7 (T1U)--V 0.036659 0.158411 + 8 (T1U)--V 0.036659 0.158411 + 9 (T1U)--V 0.036659 0.158411 + 10 (A1G)--V 0.138747 0.378270 + 11 (T1U)--V 0.183536 0.441627 + 12 (T1U)--V 0.183536 0.441627 + 13 (T1U)--V 0.183536 0.441627 + 14 (EG)--V 0.322135 0.411398 + 15 (T2G)--V 0.322135 0.411398 + 16 (T2G)--V 0.322135 0.411398 + 17 (T2G)--V 0.322135 0.411398 + 18 (EG)--V 0.322135 0.411398 + 19 (T1U)--V 0.714614 1.801201 + 20 (T1U)--V 0.714614 1.801201 + 21 (T1U)--V 0.714614 1.801201 + 22 V 0.967435 1.134000 + 23 (A2U)--V 0.967435 1.134000 + 24 V 0.967435 1.134000 + 25 V 0.967435 1.134000 + 26 V 0.967435 1.134000 + 27 V 0.967435 1.134000 + 28 V 0.967435 1.134000 + 29 (EG)--V 0.970200 1.338313 + 30 (T2G)--V 0.970200 1.338313 + 31 (T2G)--V 0.970200 1.338313 + 32 (EG)--V 0.970200 1.338313 + 33 (T2G)--V 0.970200 1.338313 + 34 (A1G)--V 1.048253 3.802137 + Total kinetic energy from orbitals= 1.996109435746D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Mg(25) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Mg(25) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:22:27 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\Mg1\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Mg\\Version=ES64L-G09Re + vD.01\State=1-A1G\HF=-199.6133474\MP2=-199.636872\MP3=-199.6428356\PUH + F=-199.6133474\PMP2-0=-199.636872\MP4SDQ=-199.6451872\CCSD=-199.647077 + \CCSD(T)=-199.647077\RMSD=6.329e-09\PG=OH [O(Mg1)]\\@ + + + REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. + Job cpu time: 0 days 0 hours 0 minutes 7.1 seconds. + File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:22:27 2019. diff --git a/G09/Atoms/VTZ/N.g09_zmat b/G09/Atoms/VTZ/N.g09_zmat new file mode 100644 index 0000000..738dbeb --- /dev/null +++ b/G09/Atoms/VTZ/N.g09_zmat @@ -0,0 +1,2 @@ +0,4 +N diff --git a/G09/Atoms/VTZ/N.inp b/G09/Atoms/VTZ/N.inp new file mode 100644 index 0000000..560a43f --- /dev/null +++ b/G09/Atoms/VTZ/N.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,4 +N + + diff --git a/G09/Atoms/VTZ/N.out b/G09/Atoms/VTZ/N.out new file mode 100644 index 0000000..975a8ba --- /dev/null +++ b/G09/Atoms/VTZ/N.out @@ -0,0 +1,1219 @@ + Entering Gaussian System, Link 0=g09 + Input=N.inp + Output=N.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1761.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1762. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:22:28 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + N + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 14 + AtmWgt= 14.0030740 + NucSpn= 2 + AtZEff= 0.0000000 + NQMom= 2.0440000 + NMagM= 0.4037610 + AtZNuc= 7.0000000 + Leave Link 101 at Wed Mar 27 11:22:28 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry N(4) + Framework group OH[O(N)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:22:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 26 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1093000000D+01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 52 primitive gaussians, 35 cartesian basis functions + 5 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:22:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 30 RedAO= T EigKep= 1.52D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Wed Mar 27 11:22:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:22:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.1498026973485 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) + (T2U) (T2U) (A2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Wed Mar 27 11:22:29 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2086352. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.3748124048610 + DIIS: error= 7.85D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.3748124048610 IErMin= 1 ErrMin= 7.85D-02 + ErrMax= 7.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-02 BMatP= 7.12D-02 + IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.764 Goal= None Shift= 0.000 + GapD= 0.764 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.63D-03 MaxDP=8.89D-02 OVMax= 9.42D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -54.3943573437794 Delta-E= -0.019544938918 Rises=F Damp=F + DIIS: error= 1.74D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.3943573437794 IErMin= 2 ErrMin= 1.74D-02 + ErrMax= 1.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-03 BMatP= 7.12D-02 + IDIUse=3 WtCom= 8.26D-01 WtEn= 1.74D-01 + Coeff-Com: 0.112D+00 0.888D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.928D-01 0.907D+00 + Gap= 0.729 Goal= None Shift= 0.000 + RMSDP=2.09D-03 MaxDP=2.68D-02 DE=-1.95D-02 OVMax= 3.59D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -54.3970022918178 Delta-E= -0.002644948038 Rises=F Damp=F + DIIS: error= 5.67D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -54.3970022918178 IErMin= 3 ErrMin= 5.67D-03 + ErrMax= 5.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-04 BMatP= 4.63D-03 + IDIUse=3 WtCom= 9.43D-01 WtEn= 5.67D-02 + Coeff-Com: -0.207D-01 0.233D+00 0.788D+00 + Coeff-En: 0.000D+00 0.857D-01 0.914D+00 + Coeff: -0.195D-01 0.224D+00 0.795D+00 + Gap= 0.741 Goal= None Shift= 0.000 + RMSDP=5.65D-04 MaxDP=7.41D-03 DE=-2.64D-03 OVMax= 9.30D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -54.3973577571811 Delta-E= -0.000355465363 Rises=F Damp=F + DIIS: error= 9.87D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.3973577571811 IErMin= 4 ErrMin= 9.87D-05 + ErrMax= 9.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 5.31D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D-03-0.606D-02-0.381D-02 0.101D+01 + Coeff: 0.146D-03-0.606D-02-0.381D-02 0.101D+01 + Gap= 0.741 Goal= None Shift= 0.000 + RMSDP=7.27D-06 MaxDP=9.83D-05 DE=-3.55D-04 OVMax= 1.39D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -54.3973578366504 Delta-E= -0.000000079469 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.3973578366504 IErMin= 5 ErrMin= 7.05D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-10 BMatP= 1.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-03-0.141D-02-0.725D-02-0.210D+00 0.122D+01 + Coeff: 0.163D-03-0.141D-02-0.725D-02-0.210D+00 0.122D+01 + Gap= 0.741 Goal= None Shift= 0.000 + RMSDP=1.12D-06 MaxDP=1.63D-05 DE=-7.95D-08 OVMax= 1.35D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -54.3973578375745 Delta-E= -0.000000000924 Rises=F Damp=F + DIIS: error= 3.88D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.3973578375745 IErMin= 6 ErrMin= 3.88D-07 + ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 9.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.499D-05 0.658D-04 0.198D-03 0.352D-02-0.462D-01 0.104D+01 + Coeff: -0.499D-05 0.658D-04 0.198D-03 0.352D-02-0.462D-01 0.104D+01 + Gap= 0.741 Goal= None Shift= 0.000 + RMSDP=3.21D-08 MaxDP=5.22D-07 DE=-9.24D-10 OVMax= 4.77D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -54.3973578375755 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.21D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.3973578375755 IErMin= 7 ErrMin= 3.21D-09 + ErrMax= 3.21D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-16 BMatP= 1.32D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.828D-07-0.140D-05-0.463D-05-0.247D-03 0.274D-02-0.563D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.828D-07-0.140D-05-0.463D-05-0.247D-03 0.274D-02-0.563D-01 + Coeff: 0.105D+01 + Gap= 0.741 Goal= None Shift= 0.000 + RMSDP=6.04D-10 MaxDP=7.27D-09 DE=-9.73D-13 OVMax= 8.14D-09 + + SCF Done: E(ROHF) = -54.3973578376 A.U. after 7 cycles + NFock= 7 Conv=0.60D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 5.439743060062D+01 PE=-1.283480569155D+02 EE= 1.955326847731D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Wed Mar 27 11:22:30 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.57D-04 + Largest core mixing into a valence orbital is 2.00D-05 + Largest valence mixing into a core orbital is 2.54D-04 + Largest core mixing into a valence orbital is 1.16D-04 + Range of M.O.s used for correlation: 2 30 + NBasis= 30 NAE= 5 NBE= 2 NFC= 1 NFV= 0 + NROrb= 29 NOA= 4 NOB= 1 NVA= 25 NVB= 28 + Singles contribution to E2= -0.2016991304D-02 + Leave Link 801 at Wed Mar 27 11:22:30 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33320069 + LASXX= 5449 LTotXX= 5449 LenRXX= 5449 + LTotAB= 6378 MaxLAS= 73080 LenRXY= 73080 + NonZer= 82824 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 799425 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33320069 + LASXX= 1504 LTotXX= 1504 LenRXX= 18270 + LTotAB= 1303 MaxLAS= 18270 LenRXY= 1303 + NonZer= 20706 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 740469 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7001933109D-02 E2= -0.2939917627D-01 + alpha-beta T2 = 0.1777523174D-01 E2= -0.6745627560D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1012922287D+01 + E2 = -0.9887244317D-01 EUMP2 = -0.54496230280743D+02 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.54397357838D+02 E(PMP2)= -0.54496230281D+02 + Leave Link 804 at Wed Mar 27 11:22:31 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + MP4(R+Q)= 0.16482184D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0172798D-02 conv= 1.00D-05. + RLE energy= -0.0970776727 + E3= -0.14667652D-01 EROMP3= -0.54510897933D+02 + E4(SDQ)= -0.14370823D-02 ROMP4(SDQ)= -0.54512335015D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.97042769E-01 E(Corr)= -54.494400606 + NORM(A)= 0.10123471D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 8.4412171D-02 conv= 1.00D-05. + RLE energy= -0.0989362018 + DE(Corr)= -0.11143005 E(CORR)= -54.508787888 Delta=-1.44D-02 + NORM(A)= 0.10129219D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 7.6008335D-02 conv= 1.00D-05. + RLE energy= -0.1134899009 + DE(Corr)= -0.11176711 E(CORR)= -54.509124951 Delta=-3.37D-04 + NORM(A)= 0.10182968D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 7.6458540D-03 conv= 1.00D-05. + RLE energy= -0.1162935531 + DE(Corr)= -0.11459490 E(CORR)= -54.511952741 Delta=-2.83D-03 + NORM(A)= 0.10195188D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 6.6283139D-03 conv= 1.00D-05. + RLE energy= -0.1160413904 + DE(Corr)= -0.11516198 E(CORR)= -54.512519820 Delta=-5.67D-04 + NORM(A)= 0.10194088D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 5.4337730D-03 conv= 1.00D-05. + RLE energy= -0.1148940033 + DE(Corr)= -0.11511630 E(CORR)= -54.512474140 Delta= 4.57D-05 + NORM(A)= 0.10189198D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 3.9061379D-05 conv= 1.00D-05. + RLE energy= -0.1149019510 + DE(Corr)= -0.11489838 E(CORR)= -54.512256222 Delta= 2.18D-04 + NORM(A)= 0.10189238D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.4442082D-05 conv= 1.00D-05. + RLE energy= -0.1148994856 + DE(Corr)= -0.11489997 E(CORR)= -54.512257803 Delta=-1.58D-06 + NORM(A)= 0.10189228D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.3321489D-06 conv= 1.00D-05. + RLE energy= -0.1148994844 + DE(Corr)= -0.11489949 E(CORR)= -54.512257326 Delta= 4.77D-07 + NORM(A)= 0.10189228D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 2.5925685D-07 conv= 1.00D-05. + RLE energy= -0.1148994812 + DE(Corr)= -0.11489948 E(CORR)= -54.512257319 Delta= 7.20D-09 + NORM(A)= 0.10189228D+01 + CI/CC converged in 10 iterations to DelEn= 7.20D-09 Conv= 1.00D-07 ErrA1= 2.59D-07 Conv= 1.00D-05 + Largest amplitude= 4.06D-02 + Time for triples= 9.34 seconds. + T4(CCSD)= -0.23048765D-02 + T5(CCSD)= -0.40788298D-05 + CCSD(T)= -0.54514566274D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:23:01 2019, MaxMem= 33554432 cpu: 12.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) (?A) + (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG) (A1G) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -15.67142 -1.15043 -0.56629 -0.56629 -0.56629 + Alpha virt. eigenvalues -- 0.58531 0.58531 0.58531 0.66571 1.18919 + Alpha virt. eigenvalues -- 1.18919 1.18919 1.18919 1.18919 3.16879 + Alpha virt. eigenvalues -- 3.16879 3.16879 4.18297 4.18297 4.18297 + Alpha virt. eigenvalues -- 4.18297 4.18297 4.18297 4.18297 4.75557 + Alpha virt. eigenvalues -- 4.75557 4.75557 4.75557 4.75557 5.65657 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -15.67142 -1.15043 -0.56629 -0.56629 -0.56629 + 1 1 N 1S 0.97861 -0.21545 0.00000 0.00000 0.00000 + 2 2S -0.00852 0.55918 0.00000 0.00000 0.00000 + 3 3S 0.04110 0.15185 0.00000 0.00000 0.00000 + 4 4S 0.00198 0.38746 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.36853 + 6 5PY 0.00000 0.00000 0.00000 0.36853 0.00000 + 7 5PZ 0.00000 0.00000 0.36853 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.49849 + 9 6PY 0.00000 0.00000 0.00000 0.49849 0.00000 + 10 6PZ 0.00000 0.00000 0.49849 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.33702 + 12 7PY 0.00000 0.00000 0.00000 0.33702 0.00000 + 13 7PZ 0.00000 0.00000 0.33702 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V + Eigenvalues -- 0.58531 0.58531 0.58531 0.66571 1.18919 + 1 1 N 1S 0.00000 0.00000 0.00000 0.03544 0.00000 + 2 2S 0.00000 0.00000 0.00000 -1.38112 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.24116 0.00000 + 4 4S 0.00000 0.00000 0.00000 1.67335 0.00000 + 5 5PX -0.22061 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.22061 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.22061 0.00000 0.00000 + 8 6PX -0.80710 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.80710 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.80710 0.00000 0.00000 + 11 7PX 1.23991 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 1.23991 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 1.23991 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02094 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.11358 + 12 7PY 0.00000 0.11358 + 13 7PZ 0.00000 0.00000 0.11358 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 10F-1 0.00000 + 27 10F+2 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.96560 0.98280 0.98280 0.00000 + 2 2S 1.08773 0.54387 0.54387 0.00000 + 3 3S 0.24784 0.12392 0.12392 0.00000 + 4 4S 0.69882 0.34941 0.34941 0.00000 + 5 5PX 0.27476 0.27476 0.00000 0.27476 + 6 5PY 0.27476 0.27476 0.00000 0.27476 + 7 5PZ 0.27476 0.27476 0.00000 0.27476 + 8 6PX 0.47257 0.47257 0.00000 0.47257 + 9 6PY 0.47257 0.47257 0.00000 0.47257 + 10 6PZ 0.47257 0.47257 0.00000 0.47257 + 11 7PX 0.25268 0.25268 0.00000 0.25268 + 12 7PY 0.25268 0.25268 0.00000 0.25268 + 13 7PZ 0.25268 0.25268 0.00000 0.25268 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 N 7.000000 + Atomic-Atomic Spin Densities. + 1 + 1 N 3.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 3.000000 + Electronic spatial extent (au): = 12.0096 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.3844 YY= -5.3844 ZZ= -5.3844 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.5967 YYYY= -4.5967 ZZZZ= -4.5967 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.5322 XXZZ= -1.5322 YYZZ= -1.5322 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.283480569598D+02 KE= 5.439743060062D+01 + Symmetry AG KE= 4.877116177686D+01 + Symmetry B1G KE= 1.370756084595D-61 + Symmetry B2G KE= 1.697143886998D-61 + Symmetry B3G KE= 1.334454850844D-61 + Symmetry AU KE= 1.775522061268D-61 + Symmetry B1U KE= 1.875422941254D+00 + Symmetry B2U KE= 1.875422941254D+00 + Symmetry B3U KE= 1.875422941254D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -15.671423 22.154738 + 2 (A1G)--O -1.150434 2.230843 + 3 (T1U)--O -0.566291 1.875423 + 4 (T1U)--O -0.566291 1.875423 + 5 (T1U)--O -0.566291 1.875423 + 6 (T1U)--V 0.585315 1.350848 + 7 (T1U)--V 0.585315 1.350848 + 8 (T1U)--V 0.585315 1.350848 + 9 (A1G)--V 0.665708 1.912193 + 10 (EG)--V 1.189193 1.623133 + 11 (EG)--V 1.189193 1.623133 + 12 (T2G)--V 1.189193 1.623133 + 13 (T2G)--V 1.189193 1.623133 + 14 (T2G)--V 1.189193 1.623133 + 15 (T1U)--V 3.168789 7.272006 + 16 (T1U)--V 3.168789 7.272006 + 17 (T1U)--V 3.168789 7.272006 + 18 V 4.182972 4.918500 + 19 V 4.182972 4.918500 + 20 (A2U)--V 4.182972 4.918500 + 21 V 4.182972 4.918500 + 22 V 4.182972 4.918500 + 23 V 4.182972 4.918500 + 24 V 4.182972 4.918500 + 25 (EG)--V 4.755573 6.666790 + 26 (T2G)--V 4.755573 6.666790 + 27 (T2G)--V 4.755573 6.666790 + 28 (T2G)--V 4.755573 6.666790 + 29 (EG)--V 4.755573 6.666790 + 30 (A1G)--V 5.656575 18.389394 + Total kinetic energy from orbitals= 6.002369942438D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:23:01 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\N1(4)\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,4\N\\Version=ES64L-G09R + evD.01\State=4-A1G\HF=-54.3973578\MP2=-54.4962303\MP3=-54.5108979\PUHF + =-54.3973578\PMP2-0=-54.4962303\MP4SDQ=-54.512335\CCSD=-54.5122573\CCS + D(T)=-54.5145663\RMSD=6.042e-10\PG=OH [O(N1)]\\@ + + + THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES + OF THE UNIVERSE WERE ACCIDENT AND ERROR. + + -- FRANK HERBERT IN DUNE + Job cpu time: 0 days 0 hours 0 minutes 16.4 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:23:01 2019. diff --git a/G09/Atoms/VTZ/Na.g09_zmat b/G09/Atoms/VTZ/Na.g09_zmat new file mode 100644 index 0000000..5da4012 --- /dev/null +++ b/G09/Atoms/VTZ/Na.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Na diff --git a/G09/Atoms/VTZ/Na.inp b/G09/Atoms/VTZ/Na.inp new file mode 100644 index 0000000..079875e --- /dev/null +++ b/G09/Atoms/VTZ/Na.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +Na + + diff --git a/G09/Atoms/VTZ/Na.out b/G09/Atoms/VTZ/Na.out new file mode 100644 index 0000000..f050ae2 --- /dev/null +++ b/G09/Atoms/VTZ/Na.out @@ -0,0 +1,637 @@ + Entering Gaussian System, Link 0=g09 + Input=Na.inp + Output=Na.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1763.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1764. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:23:02 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Na + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 23 + AtmWgt= 22.9897697 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 10.4000000 + NMagM= 2.2175200 + AtZNuc= 11.0000000 + Leave Link 101 at Wed Mar 27 11:23:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Na(2) + Framework group OH[O(Na)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:23:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 65 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.4230000000D+06 0.1806633663D-04 + 0.6334000000D+05 0.1404653610D-03 + 0.1441000000D+05 0.7386234306D-03 + 0.4077000000D+04 0.3112606613D-02 + 0.1328000000D+04 0.1121093439D-01 + 0.4786000000D+03 0.3529193050D-01 + 0.1862000000D+03 0.9601527433D-01 + 0.7692000000D+02 0.2137976842D+00 + 0.3332000000D+02 0.3488089869D+00 + 0.1500000000D+02 0.3247361511D+00 + 0.6869000000D+01 0.1126787738D+00 + 0.2683000000D+01 0.6708051710D-02 + Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1441000000D+05 0.1412362109D-05 + 0.1328000000D+04 -0.1329351083D-05 + 0.4786000000D+03 -0.2421566066D-03 + 0.1862000000D+03 -0.1498404072D-02 + 0.7692000000D+02 -0.9903755099D-02 + 0.3332000000D+02 -0.3757682336D-01 + 0.1500000000D+02 -0.1008063813D+00 + 0.6869000000D+01 -0.1978746630D-01 + 0.2683000000D+01 0.4137681560D+00 + 0.1109000000D+01 0.6841266772D+00 + Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1328000000D+04 0.3268366361D-05 + 0.4786000000D+03 -0.8866438771D-05 + 0.7692000000D+02 -0.2997176206D-03 + 0.3332000000D+02 -0.5982616368D-03 + 0.1500000000D+02 -0.2569340336D-02 + 0.6869000000D+01 0.9374788683D-03 + 0.2683000000D+01 -0.1634511811D-02 + 0.1109000000D+01 -0.2472541237D-01 + 0.6015000000D-01 0.1007247249D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4540000000D+00 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2382000000D-01 0.1000000000D+01 + Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.2433000000D+03 0.2245300678D-02 + 0.5739000000D+02 0.1741063875D-01 + 0.1810000000D+02 0.7746117816D-01 + 0.6575000000D+01 0.2192470596D+00 + 0.2521000000D+01 0.3787666021D+00 + 0.9607000000D+00 0.3952199963D+00 + 0.3512000000D+00 0.1605649911D+00 + Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.5739000000D+02 -0.1016218231D-03 + 0.1810000000D+02 -0.4568732466D-03 + 0.6575000000D+01 -0.4473652440D-02 + 0.2521000000D+01 -0.5107454228D-02 + 0.9607000000D+00 -0.3275057616D-01 + 0.3512000000D+00 -0.1846024484D-01 + 0.9827000000D-01 0.1019243986D+01 + Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.3734000000D-01 0.1000000000D+01 + Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1500000000D-01 0.1000000000D+01 + Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1367000000D+00 0.1000000000D+01 + Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.6360000000D-01 0.1000000000D+01 + Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.1397000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 7 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 6 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 34 basis functions, 103 primitive gaussians, 39 cartesian basis functions + 6 alpha electrons 5 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:23:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 34 RedAO= T EigKep= 2.32D-01 NBF= 9 2 2 2 1 6 6 6 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 + Leave Link 302 at Wed Mar 27 11:23:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:23:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -161.634007147260 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Wed Mar 27 11:23:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2184767. + IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 + LenX= 33477488 LenY= 33475526 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -161.846966058190 + DIIS: error= 6.00D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.846966058190 IErMin= 1 ErrMin= 6.00D-02 + ErrMax= 6.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-02 BMatP= 3.08D-02 + IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.090 Goal= None Shift= 0.000 + GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=3.83D-03 MaxDP=5.95D-02 OVMax= 2.20D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -161.849706354551 Delta-E= -0.002740296362 Rises=F Damp=T + DIIS: error= 4.48D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.849706354551 IErMin= 2 ErrMin= 4.48D-02 + ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-02 BMatP= 3.08D-02 + IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01 + Coeff-Com: -0.295D+01 0.395D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.163D+01 0.263D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=2.79D-03 MaxDP=4.39D-02 DE=-2.74D-03 OVMax= 4.96D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -161.857945600143 Delta-E= -0.008239245592 Rises=F Damp=F + DIIS: error= 1.84D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.857945600143 IErMin= 3 ErrMin= 1.84D-03 + ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 1.72D-02 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 + Coeff-Com: -0.263D+01 0.352D+01 0.107D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.258D+01 0.346D+01 0.124D+00 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=1.12D-04 MaxDP=3.15D-03 DE=-8.24D-03 OVMax= 1.59D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -161.857957056628 Delta-E= -0.000011456485 Rises=F Damp=F + DIIS: error= 1.54D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.857957056628 IErMin= 4 ErrMin= 1.54D-03 + ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 2.98D-05 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 + Coeff-Com: -0.188D+01 0.250D+01-0.247D+01 0.285D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.185D+01 0.246D+01-0.243D+01 0.282D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=2.35D-04 MaxDP=8.60D-03 DE=-1.15D-05 OVMax= 3.65D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -161.857976583823 Delta-E= -0.000019527195 Rises=F Damp=F + DIIS: error= 1.03D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.857976583823 IErMin= 5 ErrMin= 1.03D-03 + ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-06 BMatP= 1.82D-05 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 + Coeff-Com: -0.820D+00 0.110D+01-0.101D+01-0.171D+00 0.190D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.812D+00 0.108D+01-0.996D+00-0.170D+00 0.189D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=3.19D-04 MaxDP=1.16D-02 DE=-1.95D-05 OVMax= 4.93D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -161.857992082198 Delta-E= -0.000015498374 Rises=F Damp=F + DIIS: error= 4.55D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.857992082198 IErMin= 6 ErrMin= 4.55D-04 + ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 8.51D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03 + Coeff-Com: -0.502D-01 0.667D-01-0.625D-01 0.304D+00-0.120D+01 0.194D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.500D-01 0.664D-01-0.622D-01 0.303D+00-0.119D+01 0.194D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=2.41D-04 MaxDP=8.75D-03 DE=-1.55D-05 OVMax= 3.75D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -161.857995924015 Delta-E= -0.000003841818 Rises=F Damp=F + DIIS: error= 2.77D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.857995924015 IErMin= 7 ErrMin= 2.77D-05 + ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 1.68D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01 + Coeff: 0.107D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=1.61D-05 MaxDP=5.85D-04 DE=-3.84D-06 OVMax= 2.51D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -161.857995938574 Delta-E= -0.000000014558 Rises=F Damp=F + DIIS: error= 8.77D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08 + ErrMax= 8.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 6.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01 + Coeff-Com: -0.104D+00 0.109D+01 + Coeff: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01 + Coeff: -0.104D+00 0.109D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=8.89D-08 MaxDP=3.08D-06 DE=-1.46D-08 OVMax= 1.43D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -161.857995938572 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 3.24D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08 + ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-13 BMatP= 9.45D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02 + Coeff-Com: 0.466D-02-0.954D-01 0.109D+01 + Coeff: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02 + Coeff: 0.466D-02-0.954D-01 0.109D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=6.75D-06 DE= 1.53D-12 OVMax= 2.90D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -161.857995938574 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.52D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -161.857995938574 IErMin=10 ErrMin= 4.52D-09 + ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-16 BMatP= 9.45D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03 + Coeff-Com: -0.637D-03 0.784D-02-0.573D-01 0.105D+01 + Coeff: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03 + Coeff: -0.637D-03 0.784D-02-0.573D-01 0.105D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=2.70D-09 MaxDP=9.73D-08 DE=-2.07D-12 OVMax= 4.21D-08 + + SCF Done: E(ROHF) = -161.857995939 A.U. after 10 cycles + NFock= 10 Conv=0.27D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.618558180626D+02 PE=-3.897293233921D+02 EE= 6.601550939084D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 11:23:04 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.41D-04 + Largest core mixing into a valence orbital is 6.80D-05 + Range of M.O.s used for correlation: 6 34 + NBasis= 34 NAE= 6 NBE= 5 NFC= 5 NFV= 0 + NROrb= 29 NOA= 1 NOB= 0 NVA= 28 NVB= 29 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.2295791438D-11 + Leave Link 801 at Wed Mar 27 11:23:04 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33290700 + LASXX= 1504 LTotXX= 1504 LenRXX= 1504 + LTotAB= 1761 MaxLAS= 22620 LenRXY= 22620 + NonZer= 25143 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 745020 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000000000D+01 + E2 = -0.2295791438D-11 EUMP2 = -0.16185799593858D+03 + Leave Link 804 at Wed Mar 27 11:23:05 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2123824. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + Illegal file or unit passed to FileIO. + FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139921302854008 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6160384 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4366427 4325376 5177344 4194304 4128768 4194428 + End 4390912 4362994 6160384 4194428 4128851 4195808 + End1 4390912 4362994 6160384 4194428 4128851 4195808 + Wr Pntr 4366427 4325376 5177344 4194304 4128768 4195808 + Rd Pntr 4366564 4325376 5177344 4194428 4128851 4195808 + Length 24485 37618 983040 124 83 1380 + + Number 16 25 30 110 201 203 + Base 4128851 3997696 4915200 4063232 4194304 4128768 + End 4130529 3997724 4915228 4063260 4195808 4151388 + End1 4130529 4063232 4980736 4128768 4259840 4194304 + Wr Pntr 4128851 3997696 4915228 4063232 4194304 4128768 + Rd Pntr 4130529 3997724 4915228 4063232 4194304 4128768 + Length 1678 28 28 28 1504 22620 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725052 983044 1048598 2621470 2818643 + End1 524288 786432 1048576 1114112 2686976 2883584 + Wr Pntr 458752 720896 983040 1048576 2621440 2818048 + Rd Pntr 458752 720896 983040 1048576 2621470 2818048 + Length 1000 4156 4 22 30 595 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2754892 2688761 3014690 2950905 2424842 1638435 + End1 2818048 2752512 3080192 3014656 2490368 1703936 + Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Length 2380 1785 34 1785 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145796 3080260 3343492 3409028 3474003 3539539 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145796 3080192 3342336 3407872 3473408 3538944 + Length 68 68 1156 1156 595 595 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3736147 3211859 3801683 3867219 3933316 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3801683 3867219 3932160 4456448 + Length 595 595 595 595 1156 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587588 4655028 4719433 1376294 1245205 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587578 4653056 4718592 1376256 1245184 1900544 + Length 68 1972 841 38 21 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4390912 + End 1441793 1185754 3604514 3670050 2163264 4390914 + End1 1507328 1245184 3670016 3735552 2228224 4456448 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Length 1 6106 34 34 576 2 + + Number 571 577 579 580 581 582 + Base 4365832 2097152 1310720 1769472 1835008 2031616 + End 4366427 2097204 1310728 1770056 1835664 2031718 + End1 4366427 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4365832 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4365832 2097152 1310720 1769472 1835008 2031616 + Length 595 52 8 584 656 102 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5111808 2490368 2555904 + End 1966082 2228230 786434 5112878 2490369 2555905 + End1 2031616 2293760 851968 5177344 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4362994 1703936 1114112 + End 3276868 4522042 2293957 4365832 1704286 1114153 + End1 3342336 4587520 2359296 4365832 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4362994 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4365832 1703936 1114112 + Length 68 58 197 2838 350 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2884740 4784186 2359355 1572870 4849670 4262152 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849670 4259840 + Length 1156 58 59 6 6 2312 + + Number 761 989 991 992 993 994 + Base 1507328 524288 655360 589824 393216 65536 + End 1507329 544288 661922 589833 393416 65566 + End1 1572864 589824 720896 655360 458752 131072 + Wr Pntr 1507328 524288 655360 589824 393216 65536 + Rd Pntr 1507328 524288 655360 589824 393216 65536 + Length 1 20000 6562 9 200 30 + + Number 995 996 997 998 999 1001 + Base 327680 196608 262144 131072 851968 4980736 + End 327700 196808 262236 131272 954472 4980807 + End1 393216 262144 327680 196608 983040 5046272 + Wr Pntr 327680 196608 262144 131272 851968 4980736 + Rd Pntr 327680 196608 262144 131272 851968 4980736 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5046272 + End 5046300 + End1 5111808 + Wr Pntr 5046300 + Rd Pntr 5046300 + Length 28 + + + dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 508 522 536 538 634 + Base 69862 65536 65766 68672 69267 65834 + End 131072 65566 65834 69267 69862 68672 + End1 131072 65566 65834 69267 69862 68672 + Wr Pntr 69862 65536 65766 68672 69267 65834 + Rd Pntr 69862 65536 65766 68672 69267 65834 + Length 61210 30 68 595 595 2838 + + Number 998 + Base 65566 + End 65766 + End1 65766 + Wr Pntr 65566 + Rd Pntr 65566 + Length 200 + + + dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 + defal = T LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 + Base 65536 + End 131072 + End1 131072 + Wr Pntr 65536 + Rd Pntr 65536 + Length 65536 + Error termination in NtrErr: + NtrErr Called from FileIO. diff --git a/G09/Atoms/VTZ/O.g09_zmat b/G09/Atoms/VTZ/O.g09_zmat new file mode 100644 index 0000000..3386c80 --- /dev/null +++ b/G09/Atoms/VTZ/O.g09_zmat @@ -0,0 +1,2 @@ +0,3 +O diff --git a/G09/Atoms/VTZ/O.inp b/G09/Atoms/VTZ/O.inp new file mode 100644 index 0000000..bb7066a --- /dev/null +++ b/G09/Atoms/VTZ/O.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +O + + diff --git a/G09/Atoms/VTZ/O.out b/G09/Atoms/VTZ/O.out new file mode 100644 index 0000000..ab2e254 --- /dev/null +++ b/G09/Atoms/VTZ/O.out @@ -0,0 +1,1255 @@ + Entering Gaussian System, Link 0=g09 + Input=O.inp + Output=O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1765.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1766. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:23:06 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 16 + AtmWgt= 15.9949146 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 8.0000000 + Leave Link 101 at Wed Mar 27 11:23:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry O(3) + Framework group OH[O(O)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:23:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 26 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 52 primitive gaussians, 35 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:23:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 30 RedAO= T EigKep= 1.54D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Wed Mar 27 11:23:07 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:23:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.14D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -74.6180132495559 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) + (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + Leave Link 401 at Wed Mar 27 11:23:07 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2086352. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -74.7907976193837 + DIIS: error= 8.19D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -74.7907976193837 IErMin= 1 ErrMin= 8.19D-02 + ErrMax= 8.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-02 BMatP= 7.72D-02 + IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.933 Goal= None Shift= 0.000 + GapD= 0.933 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.11D-03 MaxDP=5.96D-02 OVMax= 6.58D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8044323186493 Delta-E= -0.013634699266 Rises=F Damp=F + DIIS: error= 1.36D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -74.8044323186493 IErMin= 2 ErrMin= 1.36D-02 + ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 7.72D-02 + IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 + Coeff-Com: 0.265D-01 0.974D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.228D-01 0.977D+00 + Gap= 0.902 Goal= None Shift= 0.000 + RMSDP=1.12D-03 MaxDP=1.45D-02 DE=-1.36D-02 OVMax= 2.07D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8053815151151 Delta-E= -0.000949196466 Rises=F Damp=F + DIIS: error= 6.12D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -74.8053815151151 IErMin= 3 ErrMin= 6.12D-03 + ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-04 BMatP= 2.19D-03 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02 + Coeff-Com: -0.195D-01 0.313D+00 0.706D+00 + Coeff-En: 0.000D+00 0.127D+00 0.873D+00 + Coeff: -0.183D-01 0.302D+00 0.716D+00 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=3.89D-04 MaxDP=5.32D-03 DE=-9.49D-04 OVMax= 7.59D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056427000114 Delta-E= -0.000261184896 Rises=F Damp=F + DIIS: error= 4.62D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -74.8056427000114 IErMin= 4 ErrMin= 4.62D-04 + ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 5.10D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03 + Coeff-Com: 0.466D-02-0.816D-01-0.179D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.464D-02-0.812D-01-0.178D+00 0.125D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=3.27D-05 MaxDP=4.79D-04 DE=-2.61D-04 OVMax= 6.61D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056443719810 Delta-E= -0.000001671970 Rises=F Damp=F + DIIS: error= 6.24D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -74.8056443719810 IErMin= 5 ErrMin= 6.24D-05 + ErrMax= 6.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 1.38D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.280D-04 0.104D-02 0.831D-03-0.157D+00 0.116D+01 + Coeff: 0.280D-04 0.104D-02 0.831D-03-0.157D+00 0.116D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=6.14D-06 MaxDP=1.02D-04 DE=-1.67D-06 OVMax= 1.26D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056444135139 Delta-E= -0.000000041533 Rises=F Damp=F + DIIS: error= 6.83D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -74.8056444135139 IErMin= 6 ErrMin= 6.83D-06 + ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-10 BMatP= 2.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D-04 0.503D-03 0.323D-03 0.118D-01-0.182D+00 0.117D+01 + Coeff: -0.201D-04 0.503D-03 0.323D-03 0.118D-01-0.182D+00 0.117D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=6.63D-07 MaxDP=7.75D-06 DE=-4.15D-08 OVMax= 1.16D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056444139157 Delta-E= -0.000000000402 Rises=F Damp=F + DIIS: error= 2.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -74.8056444139157 IErMin= 7 ErrMin= 2.89D-07 + ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 5.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.665D-05-0.139D-03-0.161D-03-0.376D-03 0.217D-01-0.174D+00 + Coeff-Com: 0.115D+01 + Coeff: 0.665D-05-0.139D-03-0.161D-03-0.376D-03 0.217D-01-0.174D+00 + Coeff: 0.115D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=3.32D-07 DE=-4.02D-10 OVMax= 3.01D-07 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056444139162 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.46D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -74.8056444139162 IErMin= 8 ErrMin= 1.46D-08 + ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-15 BMatP= 7.59D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.371D-06 0.833D-05 0.916D-05-0.381D-05-0.976D-03 0.966D-02 + Coeff-Com: -0.122D+00 0.111D+01 + Coeff: -0.371D-06 0.833D-05 0.916D-05-0.381D-05-0.976D-03 0.966D-02 + Coeff: -0.122D+00 0.111D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=1.78D-09 MaxDP=2.80D-08 DE=-4.97D-13 OVMax= 2.26D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -74.8056444139 A.U. after 8 cycles + NFock= 8 Conv=0.18D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.480863908755D+01 PE=-1.780746009909D+02 EE= 2.846031748941D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 11:23:08 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.14D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.85D-05 + Largest core mixing into a valence orbital is 1.25D-05 + Largest valence mixing into a core orbital is 1.41D-04 + Largest core mixing into a valence orbital is 5.51D-05 + Range of M.O.s used for correlation: 2 30 + NBasis= 30 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 29 NOA= 4 NOB= 2 NVA= 25 NVB= 27 + Singles contribution to E2= -0.4211907442D-02 + Leave Link 801 at Wed Mar 27 11:23:09 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33320337 + LASXX= 5449 LTotXX= 5449 LenRXX= 5449 + LTotAB= 6378 MaxLAS= 73080 LenRXY= 73080 + NonZer= 82824 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 799425 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33320337 + LASXX= 2882 LTotXX= 2882 LenRXX= 36540 + LTotAB= 2484 MaxLAS= 36540 LenRXY= 2484 + NonZer= 41412 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 759920 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6008828285D-02 E2= -0.3141647305D-01 + alpha-beta T2 = 0.2140475993D-01 E2= -0.1094423636D+00 + beta-beta T2 = 0.9450113598D-03 E2= -0.4387671316D-02 + ANorm= 0.1014814319D+01 + E2 = -0.1494584154D+00 EUMP2 = -0.74955102829295D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.74805644414D+02 E(PMP2)= -0.74955102829D+02 + Leave Link 804 at Wed Mar 27 11:23:10 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.16742589D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1108655D-02 conv= 1.00D-05. + RLE energy= -0.1474289992 + E3= -0.14698278D-01 EROMP3= -0.74969801107D+02 + E4(SDQ)= -0.94459504D-03 ROMP4(SDQ)= -0.74970745702D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14739943 E(Corr)= -74.953043846 + NORM(A)= 0.10143058D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.1800588D-02 conv= 1.00D-05. + RLE energy= -0.1493630651 + DE(Corr)= -0.16186068 E(CORR)= -74.967505092 Delta=-1.45D-02 + NORM(A)= 0.10147536D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.3686446D-02 conv= 1.00D-05. + RLE energy= -0.1573848279 + DE(Corr)= -0.16219159 E(CORR)= -74.967836003 Delta=-3.31D-04 + NORM(A)= 0.10168988D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.7479849D-02 conv= 1.00D-05. + RLE energy= -0.1664386441 + DE(Corr)= -0.16370273 E(CORR)= -74.969347143 Delta=-1.51D-03 + NORM(A)= 0.10197955D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.8465702D-03 conv= 1.00D-05. + RLE energy= -0.1668706738 + DE(Corr)= -0.16545235 E(CORR)= -74.971096760 Delta=-1.75D-03 + NORM(A)= 0.10199617D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.4704817D-03 conv= 1.00D-05. + RLE energy= -0.1652343974 + DE(Corr)= -0.16554213 E(CORR)= -74.971186541 Delta=-8.98D-05 + NORM(A)= 0.10194124D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.8120883D-05 conv= 1.00D-05. + RLE energy= -0.1652397544 + DE(Corr)= -0.16523679 E(CORR)= -74.970881202 Delta= 3.05D-04 + NORM(A)= 0.10194144D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.0668721D-05 conv= 1.00D-05. + RLE energy= -0.1652375484 + DE(Corr)= -0.16523805 E(CORR)= -74.970882460 Delta=-1.26D-06 + NORM(A)= 0.10194134D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.9468628D-06 conv= 1.00D-05. + RLE energy= -0.1652375661 + DE(Corr)= -0.16523757 E(CORR)= -74.970881986 Delta= 4.74D-07 + NORM(A)= 0.10194134D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2198848D-06 conv= 1.00D-05. + RLE energy= -0.1652375595 + DE(Corr)= -0.16523756 E(CORR)= -74.970881972 Delta= 1.45D-08 + NORM(A)= 0.10194134D+01 + CI/CC converged in 10 iterations to DelEn= 1.45D-08 Conv= 1.00D-07 ErrA1= 1.22D-06 Conv= 1.00D-05 + Largest amplitude= 4.80D-02 + Time for triples= 13.58 seconds. + T4(CCSD)= -0.29877604D-02 + T5(CCSD)= 0.13500606D-04 + CCSD(T)= -0.74973856232D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:23:40 2019, MaxMem= 33554432 cpu: 17.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + (?B) (?B) (?B) (?B) (?B) (?B) (A2U) (?B) (?B) + (?B) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.70309 -1.40216 -0.69900 -0.69900 -0.60415 + Alpha virt. eigenvalues -- 0.69883 0.69883 0.74434 0.88780 1.61205 + Alpha virt. eigenvalues -- 1.61205 1.65829 1.65829 1.67194 3.93798 + Alpha virt. eigenvalues -- 3.93798 4.01414 5.41049 5.41049 5.45761 + Alpha virt. eigenvalues -- 5.45761 5.48570 5.48570 5.49493 6.51786 + Alpha virt. eigenvalues -- 6.51786 6.58662 6.58662 6.60833 7.48649 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -20.70309 -1.40216 -0.69900 -0.69900 -0.60415 + 1 1 O 1S 0.97744 -0.22199 0.00000 0.00000 0.00000 + 2 2S -0.00796 0.56223 0.00000 0.00000 0.00000 + 3 3S 0.04263 0.16095 0.00000 0.00000 0.00000 + 4 4S 0.00214 0.37874 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.37971 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.39445 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.39445 + 8 6PX 0.00000 0.00000 0.47556 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.50609 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.50609 + 11 7PX 0.00000 0.00000 0.36318 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.30895 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.30895 + 14 8D 0 -0.00009 -0.00018 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00015 0.00032 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00009 -0.00137 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00016 0.00237 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00439 + 25 10F+1 0.00000 0.00000 0.00252 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00179 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00566 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 -0.00325 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 -0.00694 0.00000 + 6 7 8 9 10 + V V V (T2G)--V (T2G)--V + Eigenvalues -- 0.69883 0.69883 0.74434 0.88780 1.61205 + 1 1 O 1S 0.00000 0.00000 0.00000 0.03660 0.00000 + 2 2S 0.00000 0.00000 0.00000 -1.36423 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.24213 0.00000 + 4 4S 0.00000 0.00000 0.00000 1.66455 0.00000 + 5 5PX 0.00000 0.00000 -0.24894 0.00000 0.00000 + 6 5PY -0.22858 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 -0.22858 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.76254 0.00000 0.00000 + 9 6PY -0.74267 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.74267 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 1.20076 0.00000 0.00000 + 12 7PY 1.21747 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 1.21747 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 -0.00282 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01439 + 17 8D+2 0.00000 0.00000 0.00000 0.00489 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00530 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 1.00729 + 22 9D+2 0.00000 0.00000 0.00000 -0.00917 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 -0.00127 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 -0.00162 0.00000 0.00000 + 26 10F-1 -0.00052 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00164 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00209 0.00000 0.00000 + 30 10F-3 0.00200 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (T2G)--V (T2G)--V (T2G)--V V + Eigenvalues -- 1.61205 1.65829 1.65829 1.67194 3.93798 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.00220 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.01891 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00347 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.01467 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -1.23173 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 1.43432 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.57893 + 14 8D 0 -0.01246 0.00000 0.00000 0.00699 0.00000 + 15 8D+1 0.00000 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0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00001 + 23 9D-2 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00002 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 10F-1 0.00000 + 27 10F+2 0.00000 0.00003 + 28 10F-2 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00002 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00005 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.96418 0.98209 0.98209 0.00000 + 2 2S 1.09437 0.54718 0.54718 0.00000 + 3 3S 0.26168 0.13084 0.13084 0.00000 + 4 4S 0.67975 0.33988 0.33988 0.00000 + 5 5PX 0.56144 0.28072 0.28072 0.00000 + 6 5PY 0.30029 0.30029 0.00000 0.30029 + 7 5PZ 0.30029 0.30029 0.00000 0.30029 + 8 6PX 0.89374 0.44687 0.44687 0.00000 + 9 6PY 0.47763 0.47763 0.00000 0.47763 + 10 6PZ 0.47763 0.47763 0.00000 0.47763 + 11 7PX 0.54479 0.27239 0.27239 0.00000 + 12 7PY 0.22203 0.22203 0.00000 0.22203 + 13 7PZ 0.22203 0.22203 0.00000 0.22203 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00001 0.00001 0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00002 0.00002 0.00000 0.00002 + 25 10F+1 0.00001 0.00001 0.00001 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00003 0.00003 0.00000 0.00003 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00002 0.00001 0.00001 0.00000 + 30 10F-3 0.00005 0.00005 0.00000 0.00005 + Condensed to atoms (all electrons): + 1 + 1 O 8.000000 + Atomic-Atomic Spin Densities. + 1 + 1 O 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 2.000000 + Electronic spatial extent (au): = 11.0784 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.7659 YY= -4.5675 ZZ= -4.5675 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7989 YY= 0.3995 ZZ= 0.3995 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.4322 YYYY= -2.9305 ZZZZ= -2.9305 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.2271 XXZZ= -1.2271 YYZZ= -0.9768 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.780746009743D+02 KE= 7.480863908755D+01 + Symmetry AG KE= 6.464163452236D+01 + Symmetry B1G KE= 2.484590412403D-37 + Symmetry B2G KE= 2.484590412404D-37 + Symmetry B3G KE= 4.056750647209D-54 + Symmetry AU KE= 3.091703283850D-36 + Symmetry B1U KE= 2.623872960541D+00 + Symmetry B2U KE= 2.623872960541D+00 + Symmetry B3U KE= 4.919258644113D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -20.703086 29.222454 + 2 (A1G)--O -1.402160 3.098364 + 3 O -0.698996 2.459629 + 4 O -0.698996 2.623873 + 5 O -0.604148 2.623873 + 6 V 0.698830 1.679389 + 7 V 0.698830 1.679389 + 8 V 0.744340 1.834686 + 9 (T2G)--V 0.887804 2.564825 + 10 (T2G)--V 1.612055 2.239822 + 11 (T2G)--V 1.612055 2.239822 + 12 (T2G)--V 1.658290 2.240062 + 13 (T2G)--V 1.658290 2.240062 + 14 (T2G)--V 1.671944 2.240310 + 15 V 3.937978 9.369778 + 16 V 3.937978 9.369778 + 17 V 4.014144 9.378432 + 18 V 5.410494 6.426000 + 19 V 5.410494 6.426000 + 20 V 5.457613 6.426000 + 21 (A2U)--V 5.457613 6.426000 + 22 V 5.485705 6.425642 + 23 V 5.485705 6.425642 + 24 V 5.494930 6.425934 + 25 (T2G)--V 6.517861 9.285026 + 26 (T2G)--V 6.517861 9.285026 + 27 (T2G)--V 6.586622 9.284786 + 28 (T2G)--V 6.586622 9.284786 + 29 (T2G)--V 6.608333 9.286443 + 30 (T2G)--V 7.486490 24.509688 + Total kinetic energy from orbitals= 8.005638500864D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -4.051108 2.025554 2.025554 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -4.0511 293.135 104.598 97.779 1.0000 0.0000 0.0000 + 1 O(17) Bbb 2.0256 -146.568 -52.299 -48.890 0.0000 0.0000 1.0000 + Bcc 2.0256 -146.568 -52.299 -48.890 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:23:40 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\O1(3)\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R + evD.01\HF=-74.8056444\MP2=-74.9551028\MP3=-74.9698011\PUHF=-74.8056444 + \PMP2-0=-74.9551028\MP4SDQ=-74.9707457\CCSD=-74.970882\CCSD(T)=-74.973 + 8562\RMSD=1.777e-09\PG=OH [O(O1)]\\@ + + + TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. + TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END + OF TERROR. + + -- JESSICA + CHILDREN OF DUNE + BY FRANK HERBERT + Job cpu time: 0 days 0 hours 0 minutes 20.4 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:23:41 2019. diff --git a/G09/Atoms/VTZ/P.g09_zmat b/G09/Atoms/VTZ/P.g09_zmat new file mode 100644 index 0000000..cf585a3 --- /dev/null +++ b/G09/Atoms/VTZ/P.g09_zmat @@ -0,0 +1,2 @@ +0,4 +P diff --git a/G09/Atoms/VTZ/P.inp b/G09/Atoms/VTZ/P.inp new file mode 100644 index 0000000..05594ec --- /dev/null +++ b/G09/Atoms/VTZ/P.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,4 +P + + diff --git a/G09/Atoms/VTZ/P.out b/G09/Atoms/VTZ/P.out new file mode 100644 index 0000000..e87c53d --- /dev/null +++ b/G09/Atoms/VTZ/P.out @@ -0,0 +1,1417 @@ + Entering Gaussian System, Link 0=g09 + Input=P.inp + Output=P.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1769.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1770. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:23:41 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + P + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 31 + AtmWgt= 30.9737634 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 1.1316000 + AtZNuc= 15.0000000 + Leave Link 101 at Wed Mar 27 11:23:41 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry P(4) + Framework group OH[O(P)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:23:41 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3124000000D+06 0.5764091004D-04 + 0.4680000000D+05 0.4478410293D-03 + 0.1065000000D+05 0.2346978532D-02 + 0.3018000000D+04 0.9772573146D-02 + 0.9868000000D+03 0.3411096726D-01 + 0.3574000000D+03 0.1000955474D+00 + 0.1396000000D+03 0.2340950740D+00 + 0.5763000000D+02 0.3818858240D+00 + 0.2460000000D+02 0.3174111914D+00 + 0.1012000000D+02 0.7089576183D-01 + 0.1805000000D+01 0.4038263680D-02 + Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3018000000D+04 -0.1081317431D-04 + 0.9868000000D+03 -0.2023738393D-03 + 0.3574000000D+03 -0.1662574110D-02 + 0.1396000000D+03 -0.1076395590D-01 + 0.5763000000D+02 -0.4608972279D-01 + 0.2460000000D+02 -0.1034635888D+00 + 0.1012000000D+02 0.5591776592D-01 + 0.4283000000D+01 0.5310306353D+00 + 0.1805000000D+01 0.5202543715D+00 + Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3018000000D+04 -0.1892550663D-05 + 0.9868000000D+03 0.5428187278D-05 + 0.1396000000D+03 0.2660144015D-03 + 0.5763000000D+02 0.9877977341D-03 + 0.2460000000D+02 0.4720659090D-02 + 0.1012000000D+02 -0.3298171869D-02 + 0.4283000000D+01 -0.7260629942D-01 + 0.1805000000D+01 -0.3366220404D+00 + 0.2782000000D+00 0.1153296401D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.6158000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1055000000D+00 0.1000000000D+01 + Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.5049000000D+03 0.2432259834D-02 + 0.1194000000D+03 0.1929407536D-01 + 0.3796000000D+02 0.8841910987D-01 + 0.1395000000D+02 0.2545303458D+00 + 0.5457000000D+01 0.4398877607D+00 + 0.2177000000D+01 0.3832874854D+00 + Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1194000000D+03 -0.9580976701D-04 + 0.3796000000D+02 -0.7898985479D-03 + 0.1395000000D+02 -0.6425118319D-02 + 0.5457000000D+01 -0.1491216401D-01 + 0.2177000000D+01 -0.3173538774D-01 + 0.2877000000D+00 0.1011555363D+01 + Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8010000000D+00 0.1000000000D+01 + Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.9714000000D-01 0.1000000000D+01 + Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.2160000000D+00 0.1000000000D+01 + Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.6520000000D+00 0.1000000000D+01 + Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.4520000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 7 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 6 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 34 basis functions, 95 primitive gaussians, 39 cartesian basis functions + 9 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:23:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 34 RedAO= T EigKep= 7.94D-02 NBF= 9 2 2 2 1 6 6 6 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 + Leave Link 302 at Wed Mar 27 11:23:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:23:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -340.226120621549 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (EG) (EG) (T2G) (T2G) (T2G) (?A) (?A) (?A) + (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Wed Mar 27 11:23:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2179121. + IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 + LenX= 33477488 LenY= 33475526 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -340.697011537773 + DIIS: error= 7.70D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -340.697011537773 IErMin= 1 ErrMin= 7.70D-02 + ErrMax= 7.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-02 BMatP= 7.76D-02 + IDIUse=3 WtCom= 2.30D-01 WtEn= 7.70D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.492 Goal= None Shift= 0.000 + GapD= 0.492 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.95D-03 MaxDP=9.66D-02 OVMax= 5.30D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -340.715390748952 Delta-E= -0.018379211179 Rises=F Damp=F + DIIS: error= 5.60D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -340.715390748952 IErMin= 2 ErrMin= 5.60D-03 + ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 7.76D-02 + IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02 + Coeff-Com: 0.445D-01 0.956D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.420D-01 0.958D+00 + Gap= 0.493 Goal= None Shift= 0.000 + RMSDP=1.00D-03 MaxDP=1.23D-02 DE=-1.84D-02 OVMax= 1.25D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -340.715948178285 Delta-E= -0.000557429333 Rises=F Damp=F + DIIS: error= 1.51D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -340.715948178285 IErMin= 3 ErrMin= 1.51D-03 + ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-05 BMatP= 1.03D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 + Coeff-Com: -0.881D-02 0.137D+00 0.872D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.868D-02 0.135D+00 0.873D+00 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=2.69D-04 MaxDP=4.68D-03 DE=-5.57D-04 OVMax= 3.93D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -340.715983428343 Delta-E= -0.000035250059 Rises=F Damp=F + DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -340.715983428343 IErMin= 4 ErrMin= 1.52D-04 + ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 4.78D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 + Coeff-Com: -0.205D-03-0.110D-01 0.131D-01 0.998D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.205D-03-0.110D-01 0.131D-01 0.998D+00 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=2.67D-05 MaxDP=3.87D-04 DE=-3.53D-05 OVMax= 3.08D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -340.715983788869 Delta-E= -0.000000360526 Rises=F Damp=F + DIIS: error= 1.37D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -340.715983788869 IErMin= 5 ErrMin= 1.37D-05 + ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 2.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D-03-0.391D-03-0.190D-01-0.885D-01 0.111D+01 + Coeff: 0.238D-03-0.391D-03-0.190D-01-0.885D-01 0.111D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=4.43D-06 MaxDP=6.04D-05 DE=-3.61D-07 OVMax= 5.45D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -340.715983797144 Delta-E= -0.000000008275 Rises=F Damp=F + DIIS: error= 1.49D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -340.715983797144 IErMin= 6 ErrMin= 1.49D-06 + ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 5.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.939D-05 0.162D-03 0.810D-03-0.102D-01-0.503D-01 0.106D+01 + Coeff: -0.939D-05 0.162D-03 0.810D-03-0.102D-01-0.503D-01 0.106D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=3.93D-07 MaxDP=8.57D-06 DE=-8.27D-09 OVMax= 5.00D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -340.715983797193 Delta-E= -0.000000000050 Rises=F Damp=F + DIIS: error= 3.08D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -340.715983797193 IErMin= 7 ErrMin= 3.08D-08 + ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-14 BMatP= 2.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-06-0.109D-04-0.544D-04 0.828D-03 0.233D-02-0.834D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.577D-06-0.109D-04-0.544D-04 0.828D-03 0.233D-02-0.834D-01 + Coeff: 0.108D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=1.27D-08 MaxDP=3.05D-07 DE=-4.96D-11 OVMax= 1.08D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -340.715983797193 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.07D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -340.715983797193 IErMin= 8 ErrMin= 1.07D-09 + ErrMax= 1.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-17 BMatP= 2.12D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.466D-07 0.810D-06 0.429D-05-0.621D-04-0.207D-03 0.665D-02 + Coeff-Com: -0.964D-01 0.109D+01 + Coeff: -0.466D-07 0.810D-06 0.429D-05-0.621D-04-0.207D-03 0.665D-02 + Coeff: -0.964D-01 0.109D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=2.89D-10 MaxDP=6.65D-09 DE= 3.98D-13 OVMax= 1.97D-09 + + SCF Done: E(ROHF) = -340.715983797 A.U. after 8 cycles + NFock= 8 Conv=0.29D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 3.407160905624D+02 PE=-8.122264019324D+02 EE= 1.307943275727D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Wed Mar 27 11:23:43 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.10D-04 + Largest core mixing into a valence orbital is 1.90D-04 + Largest valence mixing into a core orbital is 5.96D-04 + Largest core mixing into a valence orbital is 2.76D-04 + Range of M.O.s used for correlation: 6 34 + NBasis= 34 NAE= 9 NBE= 6 NFC= 5 NFV= 0 + NROrb= 29 NOA= 4 NOB= 1 NVA= 25 NVB= 28 + Singles contribution to E2= -0.2068194961D-03 + Leave Link 801 at Wed Mar 27 11:23:43 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33296831 + LASXX= 5449 LTotXX= 5449 LenRXX= 5449 + LTotAB= 6378 MaxLAS= 90480 LenRXY= 90480 + NonZer= 100572 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 816825 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33296831 + LASXX= 1504 LTotXX= 1504 LenRXX= 22620 + LTotAB= 1303 MaxLAS= 22620 LenRXY= 1303 + NonZer= 25143 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744819 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1161009471D-01 E2= -0.2271968530D-01 + alpha-beta T2 = 0.3145846854D-01 E2= -0.6059811620D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1021350541D+01 + E2 = -0.8352462099D-01 EUMP2 = -0.34079950841819D+03 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.34071598380D+03 E(PMP2)= -0.34079950842D+03 + Leave Link 804 at Wed Mar 27 11:23:44 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2123824. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + MP4(R+Q)= 0.19390553D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0692497D-02 conv= 1.00D-05. + RLE energy= -0.0808413173 + E3= -0.16621009D-01 EROMP3= -0.34081612943D+03 + E4(SDQ)= -0.16777579D-02 ROMP4(SDQ)= -0.34081780718D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.80752210E-01 E(Corr)= -340.79673601 + NORM(A)= 0.10198519D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.2920435D-01 conv= 1.00D-05. + RLE energy= -0.0837972993 + DE(Corr)= -0.96955149E-01 E(CORR)= -340.81293895 Delta=-1.62D-02 + NORM(A)= 0.10214505D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.1078323D-01 conv= 1.00D-05. + RLE energy= -0.0956689956 + DE(Corr)= -0.97538535E-01 E(CORR)= -340.81352233 Delta=-5.83D-04 + NORM(A)= 0.10289380D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 3.5027476D-02 conv= 1.00D-05. + RLE energy= -0.0979330703 + DE(Corr)= -0.10005020 E(CORR)= -340.81603400 Delta=-2.51D-03 + NORM(A)= 0.10305833D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 2.0808753D-02 conv= 1.00D-05. + RLE energy= -0.1014105598 + DE(Corr)= -0.10053076 E(CORR)= -340.81651456 Delta=-4.81D-04 + NORM(A)= 0.10331539D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.4457537D-03 conv= 1.00D-05. + RLE energy= -0.1011748397 + DE(Corr)= -0.10123066 E(CORR)= -340.81721446 Delta=-7.00D-04 + NORM(A)= 0.10329727D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 7.2587250D-05 conv= 1.00D-05. + RLE energy= -0.1011858798 + DE(Corr)= -0.10118295 E(CORR)= -340.81716675 Delta= 4.77D-05 + NORM(A)= 0.10329815D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.0298757D-05 conv= 1.00D-05. + RLE energy= -0.1011850250 + DE(Corr)= -0.10118530 E(CORR)= -340.81716910 Delta=-2.35D-06 + NORM(A)= 0.10329808D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.9435059D-06 conv= 1.00D-05. + RLE energy= -0.1011851563 + DE(Corr)= -0.10118513 E(CORR)= -340.81716893 Delta= 1.72D-07 + NORM(A)= 0.10329809D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 3.7315297D-07 conv= 1.00D-05. + RLE energy= -0.1011851548 + DE(Corr)= -0.10118516 E(CORR)= -340.81716895 Delta=-2.49D-08 + NORM(A)= 0.10329809D+01 + CI/CC converged in 10 iterations to DelEn=-2.49D-08 Conv= 1.00D-07 ErrA1= 3.73D-07 Conv= 1.00D-05 + Largest amplitude= 6.09D-02 + Time for triples= 4.48 seconds. + T4(CCSD)= -0.37883880D-02 + T5(CCSD)= 0.51655693D-05 + CCSD(T)= -0.34082095217D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:24:00 2019, MaxMem= 33554432 cpu: 7.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) + (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -79.97829 -7.52081 -5.41872 -5.41872 -5.41872 + Alpha occ. eigenvalues -- -0.83465 -0.39116 -0.39116 -0.39116 + Alpha virt. eigenvalues -- 0.37002 0.38679 0.38679 0.38679 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(T1U)--O -0.391155 1.366038 + 10 (A1G)--V 0.370021 1.499742 + 11 (T1U)--V 0.386787 1.106087 + 12 (T1U)--V 0.386787 1.106087 + 13 (T1U)--V 0.386787 1.106087 + 14 (EG)--V 0.397698 0.815935 + 15 (EG)--V 0.397698 0.815935 + 16 (T2G)--V 0.397698 0.815935 + 17 (T2G)--V 0.397698 0.815935 + 18 (T2G)--V 0.397698 0.815935 + 19 (EG)--V 1.488209 2.655916 + 20 (EG)--V 1.488209 2.655916 + 21 (T2G)--V 1.488209 2.655916 + 22 (T2G)--V 1.488209 2.655916 + 23 (T2G)--V 1.488209 2.655916 + 24 (A2U)--V 1.546227 2.034000 + 25 V 1.546227 2.034000 + 26 V 1.546227 2.034000 + 27 V 1.546227 2.034000 + 28 V 1.546227 2.034000 + 29 V 1.546227 2.034000 + 30 V 1.546227 2.034000 + 31 (T1U)--V 2.188630 7.666980 + 32 (T1U)--V 2.188630 7.666980 + 33 (T1U)--V 2.188630 7.666980 + 34 (A1G)--V 2.920936 9.616627 + Total kinetic energy from orbitals= 3.448142044200D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:24:00 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\P1(4)\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,4\P\\Version=ES64L-G09R + evD.01\State=4-A1G\HF=-340.7159838\MP2=-340.7995084\MP3=-340.8161294\P + UHF=-340.7159838\PMP2-0=-340.7995084\MP4SDQ=-340.8178072\CCSD=-340.817 + 169\CCSD(T)=-340.8209522\RMSD=2.892e-10\PG=OH [O(P1)]\\@ + + + We're simply so accustomed to the marvels of everyday thought + that we never wonder about it. + -- Marvin Minsky in "Why people think computers are smart" + Job cpu time: 0 days 0 hours 0 minutes 11.1 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:24:01 2019. diff --git a/G09/Atoms/VTZ/S.g09_zmat b/G09/Atoms/VTZ/S.g09_zmat new file mode 100644 index 0000000..e217193 --- /dev/null +++ b/G09/Atoms/VTZ/S.g09_zmat @@ -0,0 +1,2 @@ +0,3 +S diff --git a/G09/Atoms/VTZ/S.inp b/G09/Atoms/VTZ/S.inp new file mode 100644 index 0000000..140fe8d --- /dev/null +++ b/G09/Atoms/VTZ/S.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +S + + diff --git a/G09/Atoms/VTZ/S.out b/G09/Atoms/VTZ/S.out new file mode 100644 index 0000000..30b68ca --- /dev/null +++ b/G09/Atoms/VTZ/S.out @@ -0,0 +1,1436 @@ + Entering Gaussian System, Link 0=g09 + Input=S.inp + Output=S.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1771.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1772. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:24:01 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 32 + AtmWgt= 31.9720718 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 16.0000000 + Leave Link 101 at Wed Mar 27 11:24:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry S(3) + Framework group OH[O(S)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:24:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.7767000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1322000000D+00 0.1000000000D+01 + Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8688000000D+00 0.1000000000D+01 + Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1098000000D+00 0.1000000000D+01 + Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.2690000000D+00 0.1000000000D+01 + Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.8190000000D+00 0.1000000000D+01 + Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.5570000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 7 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 6 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 34 basis functions, 94 primitive gaussians, 39 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:24:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 34 RedAO= T EigKep= 7.64D-02 NBF= 9 2 2 2 1 6 6 6 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 + Leave Link 302 at Wed Mar 27 11:24:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:24:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -397.008332243365 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) + (EG) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) + (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + Leave Link 401 at Wed Mar 27 11:24:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2178331. + IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 + LenX= 33477488 LenY= 33475526 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -397.487210230317 + DIIS: error= 8.50D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -397.487210230317 IErMin= 1 ErrMin= 8.50D-02 + ErrMax= 8.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-02 BMatP= 8.74D-02 + IDIUse=3 WtCom= 1.50D-01 WtEn= 8.50D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.572 Goal= None Shift= 0.000 + GapD= 0.572 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.67D-03 MaxDP=7.68D-02 OVMax= 4.84D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503201186800 Delta-E= -0.015990956483 Rises=F Damp=F + DIIS: error= 4.76D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -397.503201186800 IErMin= 2 ErrMin= 4.76D-03 + ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-04 BMatP= 8.74D-02 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02 + Coeff-Com: 0.340D-01 0.966D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.324D-01 0.968D+00 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=7.50D-04 MaxDP=8.61D-03 DE=-1.60D-02 OVMax= 1.05D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503581222375 Delta-E= -0.000380035575 Rises=F Damp=F + DIIS: error= 1.41D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -397.503581222375 IErMin= 3 ErrMin= 1.41D-03 + ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-05 BMatP= 7.06D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 + Coeff-Com: -0.638D-02 0.159D+00 0.847D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.629D-02 0.157D+00 0.849D+00 + Gap= 0.564 Goal= None Shift= 0.000 + RMSDP=2.21D-04 MaxDP=3.95D-03 DE=-3.80D-04 OVMax= 3.90D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503611917876 Delta-E= -0.000030695500 Rises=F Damp=F + DIIS: error= 1.27D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -397.503611917876 IErMin= 4 ErrMin= 1.27D-04 + ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 4.35D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 + Coeff-Com: -0.237D-03-0.178D-01 0.674D-03 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.236D-03-0.178D-01 0.673D-03 0.102D+01 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=2.17D-05 MaxDP=3.72D-04 DE=-3.07D-05 OVMax= 2.79D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503612296978 Delta-E= -0.000000379102 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -397.503612296978 IErMin= 5 ErrMin= 1.89D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-09 BMatP= 3.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D-03 0.234D-03-0.194D-01-0.879D-01 0.111D+01 + Coeff: 0.196D-03 0.234D-03-0.194D-01-0.879D-01 0.111D+01 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=3.82D-06 MaxDP=5.75D-05 DE=-3.79D-07 OVMax= 6.94D-05 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503612307487 Delta-E= -0.000000010509 Rises=F Damp=F + DIIS: error= 3.07D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -397.503612307487 IErMin= 6 ErrMin= 3.07D-06 + ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 8.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.208D-04 0.230D-03 0.234D-02-0.442D-02-0.176D+00 0.118D+01 + Coeff: -0.208D-04 0.230D-03 0.234D-02-0.442D-02-0.176D+00 0.118D+01 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=6.84D-07 MaxDP=1.31D-05 DE=-1.05D-08 OVMax= 1.23D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503612307755 Delta-E= -0.000000000268 Rises=F Damp=F + DIIS: error= 2.69D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -397.503612307755 IErMin= 7 ErrMin= 2.69D-07 + ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-05-0.589D-04-0.286D-03 0.309D-02 0.176D-01-0.277D+00 + Coeff-Com: 0.126D+01 + Coeff: 0.219D-05-0.589D-04-0.286D-03 0.309D-02 0.176D-01-0.277D+00 + Coeff: 0.126D+01 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=1.97D-06 DE=-2.68D-10 OVMax= 1.56D-06 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503612307760 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.37D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -397.503612307760 IErMin= 8 ErrMin= 1.37D-08 + ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-15 BMatP= 2.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.248D-06 0.645D-05 0.312D-04-0.382D-03-0.151D-02 0.327D-01 + Coeff-Com: -0.160D+00 0.113D+01 + Coeff: -0.248D-06 0.645D-05 0.312D-04-0.382D-03-0.151D-02 0.327D-01 + Coeff: -0.160D+00 0.113D+01 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=3.23D-09 MaxDP=5.18D-08 DE=-4.72D-12 OVMax= 3.26D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -397.503612308 A.U. after 8 cycles + NFock= 8 Conv=0.32D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.975062913552D+02 PE=-9.469056942074D+02 EE= 1.518957905444D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 11:24:03 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.76D-04 + Largest core mixing into a valence orbital is 1.79D-04 + Largest valence mixing into a core orbital is 5.36D-04 + Largest core mixing into a valence orbital is 2.38D-04 + Range of M.O.s used for correlation: 6 34 + NBasis= 34 NAE= 9 NBE= 7 NFC= 5 NFV= 0 + NROrb= 29 NOA= 4 NOB= 2 NVA= 25 NVB= 27 + Singles contribution to E2= -0.3558308201D-02 + Leave Link 801 at Wed Mar 27 11:24:04 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33297886 + LASXX= 5449 LTotXX= 5449 LenRXX= 5449 + LTotAB= 6378 MaxLAS= 90480 LenRXY= 90480 + NonZer= 100572 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 816825 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33297886 + LASXX= 2882 LTotXX= 2882 LenRXX= 45240 + LTotAB= 2484 MaxLAS= 45240 LenRXY= 2484 + NonZer= 50286 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 768620 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1022568744D-01 E2= -0.2395289547D-01 + alpha-beta T2 = 0.3802303324D-01 E2= -0.9254425337D-01 + beta-beta T2 = 0.1565214848D-02 E2= -0.3458561973D-02 + ANorm= 0.1025757205D+01 + E2 = -0.1235140190D+00 EUMP2 = -0.39762712632678D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.39750361231D+03 E(PMP2)= -0.39762712633D+03 + Leave Link 804 at Wed Mar 27 11:24:05 2019, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2123824. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.23386776D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4850996D-02 conv= 1.00D-05. + RLE energy= -0.1202725638 + E3= -0.20109561D-01 EROMP3= -0.39764723589D+03 + E4(SDQ)= -0.16364247D-02 ROMP4(SDQ)= -0.39764887231D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12018250 E(Corr)= -397.62379481 + NORM(A)= 0.10242559D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.4883023D-01 conv= 1.00D-05. + RLE energy= -0.1249523000 + DE(Corr)= -0.13984937 E(CORR)= -397.64346167 Delta=-1.97D-02 + NORM(A)= 0.10262641D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2132026D-01 conv= 1.00D-05. + RLE energy= -0.1397016127 + DE(Corr)= -0.14074528 E(CORR)= -397.64435759 Delta=-8.96D-04 + NORM(A)= 0.10335918D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.2418629D-02 conv= 1.00D-05. + RLE energy= -0.1424842090 + DE(Corr)= -0.14378511 E(CORR)= -397.64739742 Delta=-3.04D-03 + NORM(A)= 0.10352357D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.4787541D-02 conv= 1.00D-05. + RLE energy= -0.1455321046 + DE(Corr)= -0.14440533 E(CORR)= -397.64801764 Delta=-6.20D-04 + NORM(A)= 0.10370078D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.9159826D-03 conv= 1.00D-05. + RLE energy= -0.1448751174 + DE(Corr)= -0.14501831 E(CORR)= -397.64863062 Delta=-6.13D-04 + NORM(A)= 0.10366222D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.4354170D-04 conv= 1.00D-05. + RLE energy= -0.1448937841 + DE(Corr)= -0.14488688 E(CORR)= -397.64849919 Delta= 1.31D-04 + NORM(A)= 0.10366342D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.9667526D-05 conv= 1.00D-05. + RLE energy= -0.1448901136 + DE(Corr)= -0.14489099 E(CORR)= -397.64850329 Delta=-4.10D-06 + NORM(A)= 0.10366320D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.5597689D-06 conv= 1.00D-05. + RLE energy= -0.1448902242 + DE(Corr)= -0.14489021 E(CORR)= -397.64850252 Delta= 7.74D-07 + NORM(A)= 0.10366320D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.0889547D-06 conv= 1.00D-05. + RLE energy= -0.1448902040 + DE(Corr)= -0.14489021 E(CORR)= -397.64850251 Delta= 4.26D-09 + NORM(A)= 0.10366320D+01 + CI/CC converged in 10 iterations to DelEn= 4.26D-09 Conv= 1.00D-07 ErrA1= 2.09D-06 Conv= 1.00D-05 + Largest amplitude= 5.94D-02 + Time for triples= 21.59 seconds. + T4(CCSD)= -0.47220562D-02 + T5(CCSD)= -0.37973305D-04 + CCSD(T)= -0.39765326254D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:24:47 2019, MaxMem= 33554432 cpu: 25.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?A) (?B) (T2G) (?B) (T2G) (T2G) (?B) + (T2G) (?B) (T2G) (T2G) (?B) (?A) (?A) (A2U) (?A) + (?A) (?A) (?A) (?A) (?A) (?A) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -92.01138 -9.01174 -6.70329 -6.70329 -6.68334 + Alpha occ. eigenvalues -- -0.98411 -0.47974 -0.47974 -0.42245 + Alpha virt. eigenvalues -- 0.39606 0.39606 0.42605 0.46316 0.46589 + Alpha virt. eigenvalues -- 0.46589 0.50236 0.50236 0.51222 1.75422 + Alpha virt. eigenvalues -- 1.75422 1.79048 1.79048 1.80229 1.85125 + Alpha virt. eigenvalues -- 1.85125 1.88357 1.88357 1.90235 1.90235 + Alpha virt. eigenvalues -- 1.90836 2.19662 2.19662 2.24103 3.61910 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -92.01138 -9.01174 -6.70329 -6.70329 -6.68334 + 1 1 S 1S 0.99925 -0.27691 0.00000 0.00000 0.00000 + 2 2S 0.00316 0.98702 0.00000 0.00000 0.00000 + 3 3S 0.00027 -0.00812 0.00000 0.00000 0.00000 + 4 4S -0.00062 0.06882 0.00000 0.00000 0.00000 + 5 5S -0.00008 0.00213 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.97056 + 7 6PY 0.00000 0.00000 0.97234 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.97056 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00579 + 10 7PY 0.00000 0.00000 -0.00454 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 -0.00579 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.06305 + 13 8PY 0.00000 0.00000 0.05914 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.06305 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00208 + 16 9PY 0.00000 0.00000 0.00139 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00208 0.00000 + 18 10D 0 0.00000 -0.00022 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 -0.00039 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00034 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00001 0.00059 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00009 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00004 + 30 12F-1 0.00000 0.00000 0.00011 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00012 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00015 + 34 12F-3 0.00000 0.00000 0.00014 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O O O O V + Eigenvalues -- -0.98411 -0.47974 -0.47974 -0.42245 0.39606 + 1 1 S 1S 0.08034 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.30412 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.61564 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.08270 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.39376 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 -0.25097 0.13044 + 7 6PY 0.00000 -0.24425 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.25097 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.58966 -1.15658 + 10 7PY 0.00000 0.54281 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.58966 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.22823 -0.02614 + 13 8PY 0.00000 0.22846 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.22823 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.33848 1.38878 + 16 9PY 0.00000 0.39291 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.33848 0.00000 0.00000 + 18 10D 0 -0.00267 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.00462 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00013 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00023 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00876 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00358 -0.00129 + 30 12F-1 0.00000 0.00487 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.01131 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.01386 -0.00499 + 34 12F-3 0.00000 0.00629 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V (T2G)--V V + Eigenvalues -- 0.39606 0.42605 0.46316 0.46589 0.46589 + 1 1 S 1S 0.00000 0.00000 -0.09139 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.17100 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.80138 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.03961 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+ 34 12F-3 0.00000 0.00000 0.00000 0.00004 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16325 + 2 2S -0.15799 2.13341 + 3 3S -0.00407 -0.05695 0.75817 + 4 4S -0.00350 0.06179 0.07100 0.02315 + 5 5S 0.00227 -0.06061 0.41524 0.03874 0.31011 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 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12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 + 31 12F+2 0.00013 + 32 12F-2 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00019 + 34 12F-3 0.00000 0.00000 0.00000 0.00008 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 1.99997 0.99999 0.99999 0.00000 + 2 2S 1.91966 0.95983 0.95983 0.00000 + 3 3S 1.18339 0.59170 0.59170 0.00000 + 4 4S 0.19118 0.09559 0.09559 0.00000 + 5 5S 0.70575 0.35288 0.35288 0.00000 + 6 6PX 1.94809 0.97887 0.96922 0.00965 + 7 6PY 1.95968 0.97984 0.97984 0.00000 + 8 6PZ 1.94809 0.97887 0.96922 0.00965 + 9 7PX 0.56326 0.56435 -0.00109 0.56544 + 10 7PY 1.03167 0.51583 0.51583 0.00000 + 11 7PZ 0.56326 0.56435 -0.00109 0.56544 + 12 8PX 0.21243 0.18071 0.03172 0.14900 + 13 8PY 0.35120 0.17560 0.17560 0.00000 + 14 8PZ 0.21243 0.18071 0.03172 0.14900 + 15 9PX 0.27601 0.27586 0.00015 0.27571 + 16 9PY 0.65733 0.32866 0.32866 0.00000 + 17 9PZ 0.27601 0.27586 0.00015 0.27571 + 18 10D 0 0.00001 0.00001 0.00001 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00004 0.00002 0.00002 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00008 0.00008 0.00000 0.00008 + 29 12F+1 0.00001 0.00001 0.00000 0.00001 + 30 12F-1 0.00005 0.00002 0.00002 0.00000 + 31 12F+2 0.00013 0.00013 0.00000 0.00013 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00019 0.00019 0.00000 0.00019 + 34 12F-3 0.00008 0.00004 0.00004 0.00000 + Condensed to atoms (all electrons): + 1 + 1 S 16.000000 + Atomic-Atomic Spin Densities. + 1 + 1 S 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 2.000000 + Electronic spatial extent (au): = 29.0529 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.0639 YY= -14.9494 ZZ= -12.0639 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9619 YY= -1.9237 ZZ= 0.9619 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.7629 YYYY= -22.0324 ZZZZ= -14.7629 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.1314 XXZZ= -4.9210 YYZZ= -6.1314 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-9.469056940895D+02 KE= 3.975062913552D+02 + Symmetry AG KE= 2.847428154035D+02 + Symmetry B1G KE= 2.875465711354D-37 + Symmetry B2G KE=-1.279400797746D-54 + Symmetry B3G KE= 2.875465711354D-37 + Symmetry AU KE= 4.812441754763D-36 + Symmetry B1U KE= 3.700618917672D+01 + Symmetry B2U KE= 3.875109759826D+01 + Symmetry B3U KE= 3.700618917672D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -92.011379 121.181704 + 2 (A1G)--O -9.011736 18.722406 + 3 (T1U)--O -6.703287 17.626378 + 4 (T1U)--O -6.703287 17.576114 + 5 (T1U)--O -6.683344 17.576114 + 6 (A1G)--O -0.984106 2.467298 + 7 O -0.479742 1.749171 + 8 O -0.479742 1.853961 + 9 O -0.422453 1.853961 + 10 V 0.396059 1.136057 + 11 V 0.396059 1.136057 + 12 V 0.426049 1.227653 + 13 V 0.463162 1.915021 + 14 (T2G)--V 0.465891 1.051803 + 15 V 0.465891 1.051803 + 16 (T2G)--V 0.502362 1.050761 + 17 (T2G)--V 0.502362 1.050761 + 18 V 0.512219 1.056052 + 19 (T2G)--V 1.754217 3.294101 + 20 V 1.754217 3.294101 + 21 (T2G)--V 1.790481 3.295143 + 22 (T2G)--V 1.790481 3.295143 + 23 V 1.802293 3.294627 + 24 V 1.851247 2.506500 + 25 V 1.851247 2.506500 + 26 (A2U)--V 1.883566 2.506500 + 27 V 1.883566 2.506500 + 28 V 1.902353 2.509848 + 29 V 1.902353 2.509848 + 30 V 1.908363 2.510238 + 31 V 2.196616 7.659032 + 32 V 2.196616 7.659032 + 33 V 2.241031 7.621571 + 34 (A1G)--V 3.619103 11.658469 + Total kinetic energy from orbitals= 4.012142127782D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.979029 -3.958058 1.979029 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.9581 -162.277 -57.904 -54.130 0.0000 1.0000 0.0000 + 1 S(33) Bbb 1.9790 81.138 28.952 27.065 0.0000 0.0000 1.0000 + Bcc 1.9790 81.138 28.952 27.065 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:24:47 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\S1(3)\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\S\\Version=ES64L-G09R + evD.01\HF=-397.5036123\MP2=-397.6271263\MP3=-397.6472359\PUHF=-397.503 + 6123\PMP2-0=-397.6271263\MP4SDQ=-397.6488723\CCSD=-397.6485025\CCSD(T) + =-397.6532625\RMSD=3.231e-09\PG=OH [O(S1)]\\@ + + + IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR + OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE + IF A MACHINE WERE USED. + -- G.W. VON LEIBNIZ + Job cpu time: 0 days 0 hours 0 minutes 29.4 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:24:48 2019. diff --git a/G09/Atoms/VTZ/Si.g09_zmat b/G09/Atoms/VTZ/Si.g09_zmat new file mode 100644 index 0000000..b3efce4 --- /dev/null +++ b/G09/Atoms/VTZ/Si.g09_zmat @@ -0,0 +1,2 @@ +0,3 +Si diff --git a/G09/Atoms/VTZ/Si.inp b/G09/Atoms/VTZ/Si.inp new file mode 100644 index 0000000..91116cb --- /dev/null +++ b/G09/Atoms/VTZ/Si.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +Si + + diff --git a/G09/Atoms/VTZ/Si.out b/G09/Atoms/VTZ/Si.out new file mode 100644 index 0000000..0090e48 --- /dev/null +++ b/G09/Atoms/VTZ/Si.out @@ -0,0 +1,1478 @@ + Entering Gaussian System, Link 0=g09 + Input=Si.inp + Output=Si.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1776.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1777. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 11:24:48 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 28 + AtmWgt= 27.9769284 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 14.0000000 + Leave Link 101 at Wed Mar 27 11:24:48 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Si(3) + Framework group OH[O(Si)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 11:24:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.2549000000D+06 0.6238088535D-04 + 0.3819000000D+05 0.4845466693D-03 + 0.8690000000D+04 0.2539893209D-02 + 0.2462000000D+04 0.1056456546D-01 + 0.8048000000D+03 0.3680078696D-01 + 0.2913000000D+03 0.1072426597D+00 + 0.1136000000D+03 0.2473382989D+00 + 0.4675000000D+02 0.3897534068D+00 + 0.1982000000D+02 0.3006716394D+00 + 0.7708000000D+01 0.5650090631D-01 + 0.1402000000D+01 0.6226991515D-02 + Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2462000000D+04 -0.1752058729D-04 + 0.8048000000D+03 -0.2181197954D-03 + 0.2913000000D+03 -0.1903662287D-02 + 0.1136000000D+03 -0.1154945923D-01 + 0.4675000000D+02 -0.4976382836D-01 + 0.1982000000D+02 -0.9938072155D-01 + 0.7708000000D+01 0.9431175782D-01 + 0.3340000000D+01 0.5435385708D+00 + 0.1402000000D+01 0.4759770115D+00 + Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2462000000D+04 -0.1686141182D-05 + 0.8048000000D+03 0.4746598974D-05 + 0.1136000000D+03 0.2340735485D-03 + 0.4675000000D+02 0.9113181297D-03 + 0.1982000000D+02 0.4034121524D-02 + 0.7708000000D+01 -0.5457607873D-02 + 0.3340000000D+01 -0.7221273589D-01 + 0.1402000000D+01 -0.3182587179D+00 + 0.2070000000D+00 0.1142213504D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4387000000D+00 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.7944000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.4815000000D+03 0.2085549471D-02 + 0.1139000000D+03 0.1667619837D-01 + 0.3623000000D+02 0.7753893526D-01 + 0.1334000000D+02 0.2313987378D+00 + 0.5252000000D+01 0.4239367733D+00 + 0.2120000000D+01 0.4277947460D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1139000000D+03 -0.2184944274D-03 + 0.3623000000D+02 -0.4051387665D-03 + 0.1334000000D+02 -0.7285939736D-02 + 0.5252000000D+01 -0.5757615037D-02 + 0.2120000000D+01 -0.5337060557D-01 + 0.2528000000D+00 0.1015139649D+01 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8561000000D+00 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.7889000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1590000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.4810000000D+00 0.1000000000D+01 + Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.3360000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 7 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 6 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 34 basis functions, 95 primitive gaussians, 39 cartesian basis functions + 8 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 11:24:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 34 RedAO= T EigKep= 7.88D-02 NBF= 9 2 2 2 1 6 6 6 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 + Leave Link 302 at Wed Mar 27 11:24:49 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 11:24:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -288.450086551194 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + Virtual (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) + (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A2U) + (?A) (?A) (?A) (?A) (?A) (?A) (A1G) (T1U) (T1U) + (T1U) + Leave Link 401 at Wed Mar 27 11:24:49 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2179121. + IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 + LenX= 33477488 LenY= 33475526 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -288.838166310187 + DIIS: error= 7.19D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -288.838166310187 IErMin= 1 ErrMin= 7.19D-02 + ErrMax= 7.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-02 BMatP= 6.04D-02 + IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.082 Goal= None Shift= 0.000 + GapD= 0.082 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=4.46D-03 MaxDP=6.21D-02 OVMax= 2.92D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.841626129588 Delta-E= -0.003459819401 Rises=F Damp=T + DIIS: error= 5.31D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -288.841626129588 IErMin= 2 ErrMin= 5.31D-02 + ErrMax= 5.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-02 BMatP= 6.04D-02 + IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01 + Coeff-Com: -0.267D+01 0.367D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.125D+01 0.225D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=2.82D-03 MaxDP=4.35D-02 DE=-3.46D-03 OVMax= 2.56D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.851579299189 Delta-E= -0.009953169601 Rises=F Damp=F + DIIS: error= 4.93D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -288.851579299189 IErMin= 3 ErrMin= 4.93D-03 + ErrMax= 4.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-04 BMatP= 3.25D-02 + IDIUse=3 WtCom= 9.51D-01 WtEn= 4.93D-02 + Coeff-Com: -0.848D+00 0.115D+01 0.693D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.806D+00 0.110D+01 0.708D+00 + Gap= 0.074 Goal= None Shift= 0.000 + RMSDP=7.87D-04 MaxDP=1.76D-02 DE=-9.95D-03 OVMax= 1.15D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852013306116 Delta-E= -0.000434006927 Rises=F Damp=F + DIIS: error= 1.90D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -288.852013306116 IErMin= 4 ErrMin= 1.90D-03 + ErrMax= 1.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-05 BMatP= 3.92D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 + Coeff-Com: -0.383D+00 0.505D+00-0.357D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.376D+00 0.496D+00-0.350D+00 0.123D+01 + Gap= 0.075 Goal= None Shift= 0.000 + RMSDP=4.01D-04 MaxDP=9.20D-03 DE=-4.34D-04 OVMax= 6.46D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852123380160 Delta-E= -0.000110074044 Rises=F Damp=F + DIIS: error= 7.98D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -288.852123380160 IErMin= 5 ErrMin= 7.98D-04 + ErrMax= 7.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 7.35D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.98D-03 + Coeff-Com: -0.262D-01 0.402D-01-0.465D-01-0.615D+00 0.165D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.260D-01 0.399D-01-0.461D-01-0.610D+00 0.164D+01 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=3.05D-04 MaxDP=7.03D-03 DE=-1.10D-04 OVMax= 4.93D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852151276847 Delta-E= -0.000027896687 Rises=F Damp=F + DIIS: error= 6.28D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -288.852151276847 IErMin= 6 ErrMin= 6.28D-05 + ErrMax= 6.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-08 BMatP= 1.39D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.538D-02-0.736D-02 0.108D-01 0.155D-01-0.194D+00 0.117D+01 + Coeff: 0.538D-02-0.736D-02 0.108D-01 0.155D-01-0.194D+00 0.117D+01 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=3.35D-05 MaxDP=7.49D-04 DE=-2.79D-05 OVMax= 5.33D-04 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852151483046 Delta-E= -0.000000206200 Rises=F Damp=F + DIIS: error= 1.18D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -288.852151483046 IErMin= 7 ErrMin= 1.18D-05 + ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 9.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-03-0.145D-03-0.846D-03-0.473D-02 0.541D-01-0.281D+00 + Coeff-Com: 0.123D+01 + Coeff: 0.137D-03-0.145D-03-0.846D-03-0.473D-02 0.541D-01-0.281D+00 + Coeff: 0.123D+01 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=4.33D-06 MaxDP=1.03D-04 DE=-2.06D-07 OVMax= 7.01D-05 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852151488090 Delta-E= -0.000000005043 Rises=F Damp=F + DIIS: error= 2.41D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -288.852151488090 IErMin= 8 ErrMin= 2.41D-07 + ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 2.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.252D-04-0.381D-04 0.150D-03 0.508D-03-0.683D-02 0.369D-01 + Coeff-Com: -0.161D+00 0.113D+01 + Coeff: 0.252D-04-0.381D-04 0.150D-03 0.508D-03-0.683D-02 0.369D-01 + Coeff: -0.161D+00 0.113D+01 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=6.38D-08 MaxDP=1.50D-06 DE=-5.04D-09 OVMax= 1.03D-06 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852151488092 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 6.17D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -288.852151488092 IErMin= 9 ErrMin= 6.17D-08 + ErrMax= 6.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-14 BMatP= 1.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.376D-05 0.547D-05-0.133D-04-0.502D-04 0.663D-03-0.337D-02 + Coeff-Com: 0.119D-01-0.163D+00 0.115D+01 + Coeff: -0.376D-05 0.547D-05-0.133D-04-0.502D-04 0.663D-03-0.337D-02 + Coeff: 0.119D-01-0.163D+00 0.115D+01 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=2.72D-08 MaxDP=6.41D-07 DE=-2.10D-12 OVMax= 4.42D-07 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852151488092 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.76D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -288.852151488092 IErMin=10 ErrMin= 8.76D-09 + ErrMax= 8.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-15 BMatP= 7.68D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.495D-06 0.691D-06-0.154D-05-0.265D-05 0.452D-04-0.279D-03 + Coeff-Com: 0.142D-02-0.748D-02 0.148D-01 0.991D+00 + Coeff: -0.495D-06 0.691D-06-0.154D-05-0.265D-05 0.452D-04-0.279D-03 + Coeff: 0.142D-02-0.748D-02 0.148D-01 0.991D+00 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=3.04D-09 MaxDP=7.15D-08 DE=-1.71D-13 OVMax= 4.93D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -288.852151488 A.U. after 10 cycles + NFock= 10 Conv=0.30D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.888516156397D+02 PE=-6.894217094845D+02 EE= 1.117179423567D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 11:24:50 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.57D-04 + Largest core mixing into a valence orbital is 1.36D-04 + Largest valence mixing into a core orbital is 3.97D-04 + Largest core mixing into a valence orbital is 1.76D-04 + Range of M.O.s used for correlation: 6 34 + NBasis= 34 NAE= 8 NBE= 6 NFC= 5 NFV= 0 + NROrb= 29 NOA= 3 NOB= 1 NVA= 26 NVB= 28 + Singles contribution to E2= -0.2460577496D-02 + Leave Link 801 at Wed Mar 27 11:24:51 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 3 LenV= 33296787 + LASXX= 4198 LTotXX= 4198 LenRXX= 4198 + LTotAB= 4887 MaxLAS= 67860 LenRXY= 67860 + NonZer= 75429 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 792954 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33296787 + LASXX= 1504 LTotXX= 1504 LenRXX= 22620 + LTotAB= 1408 MaxLAS= 22620 LenRXY= 1408 + NonZer= 25143 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744924 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6482266171D-02 E2= -0.1011595257D-01 + alpha-beta T2 = 0.3096855787D-01 E2= -0.4782233616D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1019776512D+01 + E2 = -0.6039886623D-01 EUMP2 = -0.28891255035432D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.28885215149D+03 E(PMP2)= -0.28891255035D+03 + Leave Link 804 at Wed Mar 27 11:24:52 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2123824. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + MP4(R+Q)= 0.16627287D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6634418D-02 conv= 1.00D-05. + RLE energy= -0.0584637621 + E3= -0.14660382D-01 EROMP3= -0.28892721074D+03 + E4(SDQ)= -0.28912509D-02 ROMP4(SDQ)= -0.28893010199D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.58396731E-01 E(Corr)= -288.91054822 + NORM(A)= 0.10183717D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.2344384D-01 conv= 1.00D-05. + RLE energy= -0.0601425367 + DE(Corr)= -0.72617635E-01 E(CORR)= -288.92476912 Delta=-1.42D-02 + NORM(A)= 0.10195632D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.1335098D-01 conv= 1.00D-05. + RLE energy= -0.0769649269 + DE(Corr)= -0.73059851E-01 E(CORR)= -288.92521134 Delta=-4.42D-04 + NORM(A)= 0.10352419D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.1227495D-02 conv= 1.00D-05. + RLE energy= -0.0754294700 + DE(Corr)= -0.77825207E-01 E(CORR)= -288.92997670 Delta=-4.77D-03 + NORM(A)= 0.10338245D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.8204260D-02 conv= 1.00D-05. + RLE energy= -0.0799617733 + DE(Corr)= -0.77495061E-01 E(CORR)= -288.92964655 Delta= 3.30D-04 + NORM(A)= 0.10391388D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.0548734D-02 conv= 1.00D-05. + RLE energy= -0.0782079486 + DE(Corr)= -0.78757165E-01 E(CORR)= -288.93090865 Delta=-1.26D-03 + NORM(A)= 0.10370192D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 6.3170224D-04 conv= 1.00D-05. + RLE energy= -0.0783032161 + DE(Corr)= -0.78270775E-01 E(CORR)= -288.93042226 Delta= 4.86D-04 + NORM(A)= 0.10371466D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 4.8002123D-05 conv= 1.00D-05. + RLE energy= -0.0783003313 + DE(Corr)= -0.78300997E-01 E(CORR)= -288.93045248 Delta=-3.02D-05 + NORM(A)= 0.10371431D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 7.9712435D-06 conv= 1.00D-05. + RLE energy= -0.0782999603 + DE(Corr)= -0.78300069E-01 E(CORR)= -288.93045156 Delta= 9.28D-07 + NORM(A)= 0.10371427D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 2.4370851D-06 conv= 1.00D-05. + RLE energy= -0.0782999734 + DE(Corr)= -0.78299964E-01 E(CORR)= -288.93045145 Delta= 1.05D-07 + NORM(A)= 0.10371427D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 4.0019654D-07 conv= 1.00D-05. + RLE energy= -0.0782999611 + DE(Corr)= -0.78299967E-01 E(CORR)= -288.93045146 Delta=-3.03D-09 + NORM(A)= 0.10371427D+01 + CI/CC converged in 11 iterations to DelEn=-3.03D-09 Conv= 1.00D-07 ErrA1= 4.00D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 6 6 9 7 -0.100202D+00 + Largest amplitude= 1.00D-01 + Time for triples= 2.20 seconds. + T4(CCSD)= -0.25694788D-02 + T5(CCSD)= -0.16813465D-04 + CCSD(T)= -0.28893303775D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 11:25:02 2019, MaxMem= 33554432 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + Virtual (?A) (?B) (?B) (T2G) (T2G) (T2G) (?B) (?A) (?A) + (?A) (?B) (T2G) (T2G) (?C) (?C) (?C) (T2G) (?B) + (?C) (A2U) (?C) (?C) (A1G) (T1U) (T1U) (T1U) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -68.81596 -6.16093 -4.26750 -4.26750 -4.25828 + Alpha occ. eigenvalues -- -0.61767 -0.29649 -0.29649 + Alpha virt. eigenvalues -- -0.00837 0.28650 0.31916 0.31916 0.33585 + Alpha virt. eigenvalues -- 0.33585 0.34176 0.36327 0.36327 0.38876 + Alpha virt. eigenvalues -- 1.17169 1.17369 1.17369 1.17989 1.17989 + Alpha virt. eigenvalues -- 1.18440 1.18581 1.18581 1.19004 1.19004 + Alpha virt. eigenvalues -- 1.19709 1.19709 2.20319 2.44300 2.44300 + Alpha virt. eigenvalues -- 2.44472 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -68.81596 -6.16093 -4.26750 -4.26750 -4.25828 + 1 1 Si 1S 1.00208 -0.26727 0.00000 0.00000 0.00000 + 2 2S -0.00735 1.00601 0.00000 0.00000 0.00000 + 3 3S 0.00054 -0.00952 0.00000 0.00000 0.00000 + 4 4S -0.00104 0.04746 0.00000 0.00000 0.00000 + 5 5S -0.00015 0.00209 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.91926 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.92168 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.92168 + 9 7PX 0.00000 0.00000 0.00353 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00391 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00391 + 12 8PX 0.00000 0.00000 0.13515 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.13125 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0.00018 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00018 0.00000 + 6 7 8 9 10 + (A1G)--O O O V V + Eigenvalues -- -0.61767 -0.29649 -0.29649 -0.00837 0.28650 + 1 1 Si 1S 0.06844 0.00000 0.00000 0.00000 -0.07474 + 2 2S -0.27072 0.00000 0.00000 0.00000 -0.14730 + 3 3S 0.59642 0.00000 0.00000 0.00000 -1.76471 + 4 4S 0.09485 0.00000 0.00000 0.00000 -0.09226 + 5 5S 0.39557 0.00000 0.00000 0.00000 1.95260 + 6 6PX 0.00000 0.00000 0.00000 -0.16204 0.00000 + 7 6PY 0.00000 -0.19369 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.19369 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.34185 0.00000 + 10 7PY 0.00000 0.54375 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.54375 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.05099 0.00000 + 13 8PY 0.00000 0.06196 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.06196 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.72050 0.00000 + 16 9PY 0.00000 0.52342 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.52342 0.00000 0.00000 + 18 10D 0 0.00350 0.00000 0.00000 0.00000 -0.02490 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.00607 0.00000 0.00000 0.00000 0.04313 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00071 0.00000 0.00000 0.00000 0.00714 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00122 0.00000 0.00000 0.00000 -0.01237 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 -0.00003 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 -0.00423 0.00000 + 30 12F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00004 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00546 0.00000 + 34 12F-3 0.00000 0.00005 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V (T2G)--V (T2G)--V (T2G)--V V + Eigenvalues -- 0.31916 0.31916 0.33585 0.33585 0.34176 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00344 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00575 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.07781 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00215 + 5 5S 0.00000 0.00000 0.00000 0.00000 -0.07806 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.83169 0.00000 0.00000 0.00000 -0.48314 + 19 10D+1 0.00000 0.00000 0.00000 0.96572 0.00000 + 20 10D-1 0.00000 0.96035 0.00000 0.00000 0.00000 + 21 10D+2 0.48018 0.00000 0.00000 0.00000 0.83683 + 22 10D-2 0.00000 0.00000 0.96572 0.00000 0.00000 + 23 11D 0 0.05534 0.00000 0.00000 0.00000 -0.02663 + 24 11D+1 0.00000 0.00000 0.00000 0.05548 0.00000 + 25 11D-1 0.00000 0.06390 0.00000 0.00000 0.00000 + 26 11D+2 0.03195 0.00000 0.00000 0.00000 0.04613 + 27 11D-2 0.00000 0.00000 0.05548 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V (T2G)--V + Eigenvalues -- 0.36327 0.36327 0.38876 1.17169 1.17369 + 1 1 Si 1S 0.00000 0.00000 0.00000 -0.00089 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.00734 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.03253 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00681 0.00000 + 5 5S 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 + 31 12F+2 0.00000 + 32 12F-2 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.16056 + 2 2S -0.15771 2.17079 + 3 3S -0.00296 -0.04287 0.71162 + 4 4S -0.00167 0.02920 0.08325 0.02250 + 5 5S 0.00176 -0.04967 0.40540 0.04602 0.31295 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 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0.00000 0.00000 0.00002 + 10 7PY 0.00000 -0.01286 0.00000 0.00000 0.29569 + 11 7PZ 0.00000 0.00000 -0.01286 0.00000 0.00000 + 12 8PX 0.13521 0.00000 0.00000 0.00058 0.00000 + 13 8PY 0.00000 0.12512 0.00000 0.00000 0.02116 + 14 8PZ 0.00000 0.00000 0.12512 0.00000 0.00000 + 15 9PX 0.00002 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.00511 0.00000 0.00000 0.19197 + 17 9PZ 0.00000 0.00000 -0.00511 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00007 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 + 31 12F+2 0.00000 + 32 12F-2 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.94973 0.97487 0.97487 0.00000 + 3 3S 1.15444 0.57722 0.57722 0.00000 + 4 4S 0.17930 0.08965 0.08965 0.00000 + 5 5S 0.71647 0.35823 0.35823 0.00000 + 6 6PX 1.82617 0.91308 0.91308 0.00000 + 7 6PY 1.84367 0.92787 0.91581 0.01206 + 8 6PZ 1.84367 0.92787 0.91581 0.01206 + 9 7PX 0.00146 0.00073 0.00073 0.00000 + 10 7PY 0.49596 0.49516 0.00080 0.49436 + 11 7PZ 0.49596 0.49516 0.00080 0.49436 + 12 8PX 0.17234 0.08617 0.08617 0.00000 + 13 8PY 0.19206 0.10869 0.08337 0.02531 + 14 8PZ 0.19206 0.10869 0.08337 0.02531 + 15 9PX 0.00004 0.00002 0.00002 0.00000 + 16 9PY 0.46831 0.46829 0.00002 0.46827 + 17 9PZ 0.46831 0.46829 0.00002 0.46827 + 18 10D 0 0.00002 0.00001 0.00001 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00006 0.00003 0.00003 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.00001 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Si 14.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Si 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 2.000000 + Electronic spatial extent (au): = 32.0042 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.1044 YY= -15.9712 ZZ= -15.9712 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.2446 YY= -1.6223 ZZ= -1.6223 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.2097 YYYY= -35.3469 ZZZZ= -35.3469 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.7593 XXZZ= -8.7593 YYZZ= -11.7823 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-6.894217097673D+02 KE= 2.888516156397D+02 + Symmetry AG KE= 2.137837038043D+02 + Symmetry B1G KE= 2.400810674144D-37 + Symmetry B2G KE= 2.400810674144D-37 + Symmetry B3G KE= 4.117294115514D-54 + Symmetry AU KE= 9.690076212389D-40 + Symmetry B1U KE= 2.536766718676D+01 + Symmetry B2U KE= 2.536766718676D+01 + Symmetry B3U KE= 2.433257746189D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.815958 92.245094 + 2 (A1G)--O -6.160934 13.263368 + 3 (T1U)--O -4.267501 12.166289 + 4 (T1U)--O -4.267501 12.213675 + 5 (T1U)--O -4.258280 12.213675 + 6 (A1G)--O -0.617669 1.383390 + 7 O -0.296485 0.940317 + 8 O -0.296485 0.940317 + 9 V -0.008368 0.667961 + 10 V 0.286495 1.071477 + 11 V 0.319155 0.581719 + 12 (T2G)--V 0.319155 0.581719 + 13 (T2G)--V 0.335849 0.577973 + 14 (T2G)--V 0.335849 0.577973 + 15 V 0.341757 0.578290 + 16 V 0.363271 1.089644 + 17 V 0.363271 1.089644 + 18 V 0.388762 1.330283 + 19 V 1.171691 1.982039 + 20 (T2G)--V 1.173691 1.981029 + 21 (T2G)--V 1.173691 1.981029 + 22 V 1.179889 1.512378 + 23 V 1.179889 1.512141 + 24 V 1.184404 1.512141 + 25 (T2G)--V 1.185814 1.977283 + 26 V 1.185814 1.977283 + 27 V 1.190044 1.512000 + 28 (A2U)--V 1.190044 1.512000 + 29 V 1.197091 1.512000 + 30 V 1.197091 1.512000 + 31 (A1G)--V 2.203194 7.445650 + 32 (T1U)--V 2.443000 8.815603 + 33 (T1U)--V 2.443000 8.736735 + 34 (T1U)--V 2.444716 8.736735 + Total kinetic energy from orbitals= 2.907322491660D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.632003 0.816001 0.816001 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.6320 173.129 61.777 57.750 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.8160 -86.565 -30.888 -28.875 0.0000 1.0000 0.0000 + Bcc 0.8160 -86.565 -30.888 -28.875 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 11:25:03 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\Si1(3)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\Si\\Version=ES64L-G0 + 9RevD.01\HF=-288.8521515\MP2=-288.9125504\MP3=-288.9272107\PUHF=-288.8 + 521515\PMP2-0=-288.9125504\MP4SDQ=-288.930102\CCSD=-288.9304515\CCSD(T + )=-288.9330377\RMSD=3.045e-09\PG=OH [O(Si1)]\\@ + + + REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. + Job cpu time: 0 days 0 hours 0 minutes 8.3 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 11:25:03 2019. diff --git a/G09/Atoms/VTZ/ccsdt_fc_vtz.template b/G09/Atoms/VTZ/ccsdt_fc_vtz.template new file mode 100644 index 0000000..8385d1d --- /dev/null +++ b/G09/Atoms/VTZ/ccsdt_fc_vtz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + diff --git a/G09/Atoms/VTZ/create_ezfio.sh b/G09/Atoms/VTZ/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Atoms/VTZ/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/G09/Atoms/VTZ/create_input.sh b/G09/Atoms/VTZ/create_input.sh new file mode 100755 index 0000000..f3508ce --- /dev/null +++ b/G09/Atoms/VTZ/create_input.sh @@ -0,0 +1,19 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.g09_zmat ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.g09_zmat > ${MOL}.inp + echo >> ${MOL}.inp + echo >> ${MOL}.inp + done + +fi + diff --git a/G09/Atoms/VTZ/list_atoms b/G09/Atoms/VTZ/list_atoms new file mode 100644 index 0000000..2c01c8f --- /dev/null +++ b/G09/Atoms/VTZ/list_atoms @@ -0,0 +1,15 @@ +list_atom=" +Be +Cl +C +F +H +Li +Mg +Na +N +O +P +Si +S +" diff --git a/G09/Atoms/VTZ/run_g09.sh b/G09/Atoms/VTZ/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Atoms/VTZ/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Atoms/VTZ/slurm-41714.out b/G09/Atoms/VTZ/slurm-41714.out new file mode 100644 index 0000000..0c36f11 --- /dev/null +++ b/G09/Atoms/VTZ/slurm-41714.out @@ -0,0 +1,24 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 00000000000006db, rsp 00007fffc35a4938, rbp 00007fffc35a4960 + rsi 000000000000000b, rdi 00000000000006db, r8 00007fdcd10ab740 + r9 0000000000000000, r10 00007fffc35a43a0, r11 0000000000000202 + r12 00007fffc35a4e60, r13 000000000238f520, r14 00000000013c5630 + r15 00007fdcc03b09b0 + --- traceback not available +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 00000000000006dd, rsp 00007ffef6eae548, rbp 00007ffef6eae570 + rsi 000000000000000b, rdi 00000000000006dd, r8 00007fbf1a326740 + r9 0000000000000000, r10 00007ffef6eadfa0, r11 0000000000000206 + r12 00007ffef6eaea70, r13 000000000238f520, r14 00000000013c5630 + r15 00007fbf09666568 + --- traceback not available +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 00000000000006e4, rsp 00007ffdf1e60278, rbp 00007ffdf1e602a0 + rsi 000000000000000b, rdi 00000000000006e4, r8 00007f4208573740 + r9 0000000000000000, r10 00007ffdf1e5fce0, r11 0000000000000206 + r12 00007ffdf1e607a0, r13 000000000238f520, r14 00000000013c5630 + r15 00007f41f78d9978 + --- traceback not available diff --git a/G09/Molecules/VDZ/BeH.inp b/G09/Molecules/VDZ/BeH.inp new file mode 100644 index 0000000..d8fe062 --- /dev/null +++ b/G09/Molecules/VDZ/BeH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Molecules/VDZ/BeH.out b/G09/Molecules/VDZ/BeH.out new file mode 100644 index 0000000..d840d94 --- /dev/null +++ b/G09/Molecules/VDZ/BeH.out @@ -0,0 +1,993 @@ + Entering Gaussian System, Link 0=g09 + Input=BeH.inp + Output=BeH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39782.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39783. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:37:52 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Be + H 1 RBEH + Variables: + RBEH 1.34381 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 9 1 + AtmWgt= 9.0121825 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 5.2880000 0.0000000 + NMagM= -1.1779000 2.7928460 + AtZNuc= 4.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.343807 + --------------------------------------------------------------------- + Stoichiometry BeH(2) + Framework group C*V[C*(HBe)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.268761 + 2 1 0 0.000000 0.000000 -1.075046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 + Leave Link 202 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 + 0.2940000000D+04 0.6808458737D-03 + 0.4412000000D+03 0.5242960077D-02 + 0.1005000000D+03 0.2663953212D-01 + 0.2843000000D+02 0.1001463950D+00 + 0.9169000000D+01 0.2701437812D+00 + 0.3196000000D+01 0.4529540905D+00 + 0.1159000000D+01 0.2973339273D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 + 0.2940000000D+04 0.5041655189D-05 + 0.1005000000D+03 0.1593778144D-03 + 0.2843000000D+02 -0.1778962862D-02 + 0.9169000000D+01 -0.7234511580D-02 + 0.3196000000D+01 -0.7688272080D-01 + 0.1159000000D+01 -0.1622588292D+00 + 0.1811000000D+00 0.1094969306D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 + 0.5890000000D-01 0.1000000000D+01 + Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.507885565813 + 0.3619000000D+01 0.4556067900D-01 + 0.7110000000D+00 0.2650676513D+00 + 0.1951000000D+00 0.8035964108D+00 + Atom Be1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.507885565813 + 0.6018000000D-01 0.1000000000D+01 + Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.507885565813 + 0.2380000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.031542263251 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.031542263251 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.031542263251 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 3 alpha electrons 2 beta electrons + nuclear repulsion energy 1.5751579762 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Mon Mar 25 23:37:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -15.1059900525107 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868738. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -15.1364074205373 + DIIS: error= 2.67D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1364074205373 IErMin= 1 ErrMin= 2.67D-02 + ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-03 BMatP= 9.52D-03 + IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.160 Goal= None Shift= 0.000 + GapD= 0.160 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.12D-02 MaxDP=1.65D-01 OVMax= 1.18D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -15.1418281155593 Delta-E= -0.005420695022 Rises=F Damp=T + DIIS: error= 1.12D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1418281155593 IErMin= 2 ErrMin= 1.12D-02 + ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 9.52D-03 + IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 + Coeff-Com: -0.739D+00 0.174D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.656D+00 0.166D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=5.99D-03 MaxDP=6.08D-02 DE=-5.42D-03 OVMax= 7.35D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -15.1477052697496 Delta-E= -0.005877154190 Rises=F Damp=F + DIIS: error= 8.97D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1477052697496 IErMin= 3 ErrMin= 8.97D-03 + ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-04 BMatP= 2.14D-03 + IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02 + Coeff-Com: -0.492D+00 0.906D+00 0.586D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.448D+00 0.825D+00 0.623D+00 + Gap= 0.134 Goal= None Shift= 0.000 + RMSDP=5.53D-03 MaxDP=8.30D-02 DE=-5.88D-03 OVMax= 4.12D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -15.1490862795854 Delta-E= -0.001381009836 Rises=F Damp=F + DIIS: error= 4.44D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1490862795854 IErMin= 4 ErrMin= 4.44D-03 + ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.63D-04 + IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02 + Coeff-Com: -0.294D+00 0.545D+00 0.237D-01 0.725D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.281D+00 0.521D+00 0.227D-01 0.737D+00 + Gap= 0.134 Goal= None Shift= 0.000 + RMSDP=1.24D-03 MaxDP=1.86D-02 DE=-1.38D-03 OVMax= 1.12D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -15.1492919488062 Delta-E= -0.000205669221 Rises=F Damp=F + DIIS: error= 2.85D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1492919488062 IErMin= 5 ErrMin= 2.85D-03 + ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-05 BMatP= 1.20D-04 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.85D-02 + Coeff-Com: -0.767D-03 0.653D-02-0.500D-01-0.162D+01 0.267D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.745D-03 0.634D-02-0.486D-01-0.158D+01 0.262D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=2.35D-03 MaxDP=3.39D-02 DE=-2.06D-04 OVMax= 2.09D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -15.1494410346964 Delta-E= -0.000149085890 Rises=F Damp=F + DIIS: error= 2.49D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1494410346964 IErMin= 6 ErrMin= 2.49D-05 + ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 5.04D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01 + Coeff: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=2.22D-05 MaxDP=2.71D-04 DE=-1.49D-04 OVMax= 1.45D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -15.1494410519535 Delta-E= -0.000000017257 Rises=F Damp=F + DIIS: error= 7.64D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1494410519535 IErMin= 7 ErrMin= 7.64D-06 + ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 8.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01 + Coeff-Com: 0.107D+01 + Coeff: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01 + Coeff: 0.107D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=3.43D-06 MaxDP=4.85D-05 DE=-1.73D-08 OVMax= 3.39D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -15.1494410528443 Delta-E= -0.000000000891 Rises=F Damp=F + DIIS: error= 1.99D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -15.1494410528443 IErMin= 8 ErrMin= 1.99D-06 + ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01 + Coeff-Com: -0.239D+00 0.123D+01 + Coeff: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01 + Coeff: -0.239D+00 0.123D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.64D-06 MaxDP=2.23D-05 DE=-8.91D-10 OVMax= 1.46D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -15.1494410529190 Delta-E= -0.000000000075 Rises=F Damp=F + DIIS: error= 8.88D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -15.1494410529190 IErMin= 9 ErrMin= 8.88D-08 + ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03 + Coeff-Com: 0.484D-01-0.367D+00 0.132D+01 + Coeff: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03 + Coeff: 0.484D-01-0.367D+00 0.132D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.74D-07 MaxDP=2.63D-06 DE=-7.47D-11 OVMax= 1.39D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -15.1494410529194 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.30D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -15.1494410529194 IErMin=10 ErrMin= 7.30D-08 + ErrMax= 7.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-14 BMatP= 1.03D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03 + Coeff-Com: -0.392D-03 0.159D-01-0.135D+00 0.112D+01 + Coeff: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03 + Coeff: -0.392D-03 0.159D-01-0.135D+00 0.112D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=4.93D-08 MaxDP=6.67D-07 DE=-3.27D-13 OVMax= 4.40D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.30D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -15.1494410529195 IErMin=11 ErrMin= 1.30D-08 + ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-15 BMatP= 3.25D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04 + Coeff-Com: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01 + Coeff: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04 + Coeff: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=1.42D-07 DE=-1.17D-13 OVMax= 9.28D-08 + + Cycle 12 Pass 1 IDiag 1: + E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.40D-10 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -15.1494410529195 IErMin=12 ErrMin= 2.40D-10 + ErrMax= 2.40D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-19 BMatP= 1.02D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05 + Coeff-Com: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01 + Coeff: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05 + Coeff: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.27D-10 MaxDP=1.87D-09 DE= 1.07D-14 OVMax= 8.08D-10 + + SCF Done: E(ROHF) = -15.1494410529 A.U. after 12 cycles + NFock= 12 Conv=0.13D-09 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:37:56 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.62D-04 + Largest core mixing into a valence orbital is 8.84D-05 + Largest valence mixing into a core orbital is 2.87D-04 + Largest core mixing into a valence orbital is 7.81D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 3 NBE= 2 NFC= 1 NFV= 0 + NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17 + Singles contribution to E2= -0.1402127199D-03 + Leave Link 801 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33383804 + LASXX= 1396 LTotXX= 1396 LenRXX= 1396 + LTotAB= 1812 MaxLAS= 7560 LenRXY= 7560 + NonZer= 8424 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729852 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33383804 + LASXX= 729 LTotXX= 729 LenRXX= 3780 + LTotAB= 720 MaxLAS= 3780 LenRXY= 720 + NonZer= 4212 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 725396 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7708596037D-03 E2= -0.1191880949D-02 + alpha-beta T2 = 0.1255859626D-01 E2= -0.2634043808D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1006721678D+01 + E2 = -0.2767253175D-01 EUMP2 = -0.15177113584668D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177113585D+02 + Leave Link 804 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.77803956D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.2552119D-03 conv= 1.00D-05. + RLE energy= -0.0273110292 + E3= -0.74101610D-02 EROMP3= -0.15184523746D+02 + E4(SDQ)= -0.20777382D-02 ROMP4(SDQ)= -0.15186601484D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27306091E-01 E(Corr)= -15.176747144 + NORM(A)= 0.10065115D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 6.1037024D-02 conv= 1.00D-05. + RLE energy= -0.0279024170 + DE(Corr)= -0.34622584E-01 E(CORR)= -15.184063637 Delta=-7.32D-03 + NORM(A)= 0.10068282D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.8109329D-02 conv= 1.00D-05. + RLE energy= -0.0294520485 + DE(Corr)= -0.34801278E-01 E(CORR)= -15.184242331 Delta=-1.79D-04 + NORM(A)= 0.10077943D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.9780918D-02 conv= 1.00D-05. + RLE energy= 0.0069383008 + DE(Corr)= -0.35322257E-01 E(CORR)= -15.184763310 Delta=-5.21D-04 + NORM(A)= 0.10191858D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.3936179D-01 conv= 1.00D-05. + RLE energy= -0.0341299735 + DE(Corr)= -0.22025658E-01 E(CORR)= -15.171466710 Delta= 1.33D-02 + NORM(A)= 0.10122214D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.2728216D-02 conv= 1.00D-05. + RLE energy= -0.0385590819 + DE(Corr)= -0.37035711E-01 E(CORR)= -15.186476764 Delta=-1.50D-02 + NORM(A)= 0.10167070D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.5177785D-03 conv= 1.00D-05. + RLE energy= -0.0383885203 + DE(Corr)= -0.38465730E-01 E(CORR)= -15.187906783 Delta=-1.43D-03 + NORM(A)= 0.10163320D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.4877874D-04 conv= 1.00D-05. + RLE energy= -0.0384020899 + DE(Corr)= -0.38388132E-01 E(CORR)= -15.187829185 Delta= 7.76D-05 + NORM(A)= 0.10163602D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.1464251D-04 conv= 1.00D-05. + RLE energy= -0.0383837773 + DE(Corr)= -0.38394747E-01 E(CORR)= -15.187835800 Delta=-6.61D-06 + NORM(A)= 0.10163202D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.5439703D-05 conv= 1.00D-05. + RLE energy= -0.0383884057 + DE(Corr)= -0.38386372E-01 E(CORR)= -15.187827424 Delta= 8.38D-06 + NORM(A)= 0.10163292D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.4597493D-06 conv= 1.00D-05. + RLE energy= -0.0383884389 + DE(Corr)= -0.38388413E-01 E(CORR)= -15.187829466 Delta=-2.04D-06 + NORM(A)= 0.10163293D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 9.0142800D-07 conv= 1.00D-05. + RLE energy= -0.0383884341 + DE(Corr)= -0.38388434E-01 E(CORR)= -15.187829487 Delta=-2.12D-08 + NORM(A)= 0.10163293D+01 + CI/CC converged in 12 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 9.01D-07 Conv= 1.00D-05 + Largest amplitude= 4.03D-02 + Time for triples= 0.39 seconds. + T4(CCSD)= -0.40353201D-03 + T5(CCSD)= -0.47927977D-05 + CCSD(T)= -0.15188237812D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:38:01 2019, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (PI) (PI) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -4.71811 -0.48235 -0.30971 + Alpha virt. eigenvalues -- 0.04970 0.04970 0.17167 0.28029 0.34408 + Alpha virt. eigenvalues -- 0.34408 0.37210 0.61103 0.61103 0.63742 + Alpha virt. eigenvalues -- 0.63742 0.67880 1.17795 1.81252 1.81252 + Alpha virt. eigenvalues -- 2.27779 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O V V + Eigenvalues -- -4.71811 -0.48235 -0.30971 0.04970 0.04970 + 1 1 Be 1S 0.99835 -0.12741 -0.12669 0.00000 0.00000 + 2 2S 0.01271 0.27579 0.37305 0.00000 0.00000 + 3 3S -0.00449 0.14738 0.45150 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.28033 + 5 4PY 0.00000 0.00000 0.00000 0.28033 0.00000 + 6 4PZ 0.00129 -0.24344 0.43422 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.80647 + 8 5PY 0.00000 0.00000 0.00000 0.80647 0.00000 + 9 5PZ -0.00061 -0.04459 0.25845 0.00000 0.00000 + 10 6D 0 0.00009 0.03682 0.01943 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00703 + 12 6D-1 0.00000 0.00000 0.00000 0.00703 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00179 0.39957 -0.12322 0.00000 0.00000 + 16 2S 0.00033 0.22614 -0.07425 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.01068 + 18 3PY 0.00000 0.00000 0.00000 0.01068 0.00000 + 19 3PZ 0.00130 0.02257 -0.00413 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.17167 0.28029 0.34408 0.34408 0.37210 + 1 1 Be 1S 0.01055 -0.00858 0.00000 0.00000 0.00470 + 2 2S 0.20115 1.45391 0.00000 0.00000 -0.82327 + 3 3S -1.68559 -1.43636 0.00000 0.00000 -0.43144 + 4 4PX 0.00000 0.00000 0.00000 1.20249 0.00000 + 5 4PY 0.00000 0.00000 1.20249 0.00000 0.00000 + 6 4PZ -0.07991 0.50346 0.00000 0.00000 1.00124 + 7 5PX 0.00000 0.00000 0.00000 -0.94176 0.00000 + 8 5PY 0.00000 0.00000 -0.94176 0.00000 0.00000 + 9 5PZ 1.64000 -0.56771 0.00000 0.00000 0.11903 + 10 6D 0 -0.05726 -0.00278 0.00000 0.00000 0.15564 + 11 6D+1 0.00000 0.00000 0.00000 0.00980 0.00000 + 12 6D-1 0.00000 0.00000 0.00980 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.14142 -0.02173 0.00000 0.00000 -0.04230 + 16 2S 1.73297 0.00907 0.00000 0.00000 1.60740 + 17 3PX 0.00000 0.00000 0.00000 0.02266 0.00000 + 18 3PY 0.00000 0.00000 0.02266 0.00000 0.00000 + 19 3PZ 0.03267 -0.00270 0.00000 0.00000 -0.02119 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.61103 0.61103 0.63742 0.63742 0.67880 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.05990 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.28659 + 3 3S 0.00000 0.00000 0.00000 0.00000 -1.45334 + 4 4PX 0.00548 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00548 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.24734 + 7 5PX -0.00081 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.00081 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 1.17556 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.01333 + 11 6D+1 0.98612 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.98612 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.51454 + 16 2S 0.00000 0.00000 0.00000 0.00000 2.80762 + 17 3PX -0.03317 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.03317 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.09149 + 16 17 18 19 + V V V V + Eigenvalues -- 1.17795 1.81252 1.81252 2.27779 + 1 1 Be 1S 0.05283 0.00000 0.00000 -0.05978 + 2 2S -0.32692 0.00000 0.00000 -1.11976 + 3 3S 0.22966 0.00000 0.00000 -0.48287 + 4 4PX 0.00000 -0.23622 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.23622 0.00000 + 6 4PZ 0.64541 0.00000 0.00000 1.27279 + 7 5PX 0.00000 -0.02665 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.02665 0.00000 + 9 5PZ -0.17474 0.00000 0.00000 0.33342 + 10 6D 0 -0.92689 0.00000 0.00000 -0.80553 + 11 6D+1 0.00000 0.48451 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.48451 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 1.57044 0.00000 0.00000 0.76036 + 16 2S -0.75707 0.00000 0.00000 1.45066 + 17 3PX 0.00000 1.12259 0.00000 0.00000 + 18 3PY 0.00000 0.00000 1.12259 0.00000 + 19 3PZ -0.14315 0.00000 0.00000 1.38554 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.02899 + 2 2S -0.06971 0.21539 + 3 3S -0.08046 0.20902 0.22559 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.02271 0.09486 0.16017 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.02767 0.08411 0.11012 0.00000 0.00000 + 10 6D 0 -0.00706 0.01741 0.01420 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03351 0.06425 0.00325 0.00000 0.00000 + 16 2S -0.01908 0.03467 -0.00020 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00105 0.00470 0.00146 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.24782 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.12308 0.00000 0.00000 0.06879 + 10 6D 0 -0.00052 0.00000 0.00000 0.00338 0.00173 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.15078 0.00000 0.00000 -0.04967 0.01232 + 16 2S -0.08730 0.00000 0.00000 -0.02928 0.00688 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00729 0.00000 0.00000 -0.00207 0.00075 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17484 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09951 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00953 + 16 17 18 19 + 16 2S 0.05665 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00541 0.00000 0.00000 0.00053 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.01294 + 2 2S -0.02245 0.07622 + 3 3S -0.02326 0.04059 0.02174 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.03230 -0.06712 -0.03588 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00507 -0.01231 -0.00657 0.00000 0.00000 + 10 6D 0 -0.00460 0.01016 0.00543 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04913 0.11022 0.05888 0.00000 0.00000 + 16 2S -0.02849 0.06237 0.03333 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00158 0.00624 0.00332 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.05927 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.01086 0.00000 0.00000 0.00199 + 10 6D 0 -0.00896 0.00000 0.00000 -0.00164 0.00136 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.09727 0.00000 0.00000 -0.01782 0.01471 + 16 2S -0.05505 0.00000 0.00000 -0.01009 0.00833 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00549 0.00000 0.00000 -0.00101 0.00083 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15966 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09036 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00902 + 16 17 18 19 + 16 2S 0.05114 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00511 0.00000 0.00000 0.00051 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 2.04193 + 2 2S -0.01535 0.29161 + 3 3S -0.01723 0.20408 0.24733 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00386 0.06218 0.02067 0.00000 0.00000 + 16 2S -0.00621 0.06019 0.02327 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00019 0.00260 0.00042 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.30708 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.07915 0.00000 0.00000 0.07078 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00309 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.12322 0.00000 0.00000 0.02504 0.01365 + 16 2S 0.06580 0.00000 0.00000 0.02310 0.00339 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00351 0.00000 0.00000 -0.00013 0.00012 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.33450 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.13004 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.10780 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00104 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.99908 0.99988 0.99921 0.00067 + 2 2S 0.60530 0.42019 0.18511 0.23507 + 3 3S 0.47853 0.38418 0.09434 0.28984 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.57875 0.43780 0.14096 0.29684 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.19794 0.17705 0.02089 0.15615 + 10 6D 0 0.02024 0.00954 0.01070 -0.00116 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.70542 0.36495 0.34047 0.02448 + 16 2S 0.40736 0.20275 0.20462 -0.00187 + 17 3PX 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00737 0.00367 0.00370 -0.00003 + Condensed to atoms (all electrons): + 1 2 + 1 Be 3.463109 0.416740 + 2 H 0.416740 0.703411 + Atomic-Atomic Spin Densities. + 1 2 + 1 Be 0.988089 -0.010668 + 2 H -0.010668 0.033246 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.120151 0.977421 + 2 H -0.120151 0.022579 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 1.000000 + Electronic spatial extent (au): = 23.3234 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.2347 Tot= 0.2347 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.6385 YY= -6.6385 ZZ= -11.1548 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5054 YY= 1.5054 ZZ= -3.0109 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -6.1390 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.1296 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.1296 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.6579 YYYY= -12.6579 ZZZZ= -42.1336 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.2193 XXZZ= -9.0457 YYZZ= -9.0457 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.575157976226D+00 E-N=-3.791940321685D+01 KE= 1.514339738119D+01 + Symmetry A1 KE= 1.514339738119D+01 + Symmetry A2 KE=-4.093125882290D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -4.718115 6.779389 + 2 O -0.482347 0.554985 + 3 O -0.309713 0.474650 + 4 V 0.049696 0.216941 + 5 V 0.049696 0.216941 + 6 V 0.171665 0.253510 + 7 V 0.280290 0.625791 + 8 V 0.344081 0.837297 + 9 V 0.344081 0.837297 + 10 V 0.372100 0.781803 + 11 V 0.611028 0.834307 + 12 V 0.611028 0.834307 + 13 V 0.637419 0.833000 + 14 V 0.637419 0.833000 + 15 V 0.678798 0.986140 + 16 V 1.177950 1.915966 + 17 V 1.812520 2.108707 + 18 V 1.812520 2.108707 + 19 V 2.277787 2.794780 + Total kinetic energy from orbitals= 1.561804699664D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.26338 -165.50896 -59.05771 -55.20785 + 2 H(1) 0.01378 61.59549 21.97880 20.54604 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.056993 -0.056993 0.113986 + 2 Atom -0.011221 -0.011221 0.022443 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0570 4.275 1.525 1.426 1.0000 0.0000 0.0000 + 1 Be(9) Bbb -0.0570 4.275 1.525 1.426 0.0000 1.0000 0.0000 + Bcc 0.1140 -8.550 -3.051 -2.852 0.0000 0.0000 1.0000 + + Baa -0.0112 -5.987 -2.136 -1.997 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0112 -5.987 -2.136 -1.997 0.0000 1.0000 0.0000 + Bcc 0.0224 11.974 4.273 3.994 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:38:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1H1(2)\LOOS\25-Mar-201 + 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\ + \Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1494411\MP2=-15.1771136\MP + 3=-15.1845237\PUHF=-15.1494411\PMP2-0=-15.1771136\MP4SDQ=-15.1866015\C + CSD=-15.1878295\CCSD(T)=-15.1882378\RMSD=1.266e-10\PG=C*V [C*(H1Be1)]\ + \@ + + + IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. + -- HERODOTUS + IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; + TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. + -- HORACE + THE BIGGER THEY COME, THE HARDER THEY FALL. + -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 + Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:38:03 2019. diff --git a/G09/Molecules/VDZ/BeH.xyz b/G09/Molecules/VDZ/BeH.xyz new file mode 100644 index 0000000..4ff32ad --- /dev/null +++ b/G09/Molecules/VDZ/BeH.xyz @@ -0,0 +1,5 @@ +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Molecules/VDZ/C2H2.inp b/G09/Molecules/VDZ/C2H2.inp new file mode 100644 index 0000000..efc4fb3 --- /dev/null +++ b/G09/Molecules/VDZ/C2H2.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/G09/Molecules/VDZ/C2H2.out b/G09/Molecules/VDZ/C2H2.out new file mode 100644 index 0000000..3850d34 --- /dev/null +++ b/G09/Molecules/VDZ/C2H2.out @@ -0,0 +1,1669 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H2.inp + Output=C2H2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39784.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39785. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:38:03 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 CC + X 2 1. 1 90. + H 2 CH 3 90. 1 180. 0 + X 1 1. 2 90. 3 180. 0 + H 1 CH 5 90. 2 180. 0 + Variables: + CC 1.19891 + CH 1.06217 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.198909 + 3 1 0 0.000000 0.000000 2.261078 + 4 1 0 0.000000 0.000000 -1.062169 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 C 1.198909 0.000000 + 3 H 2.261078 1.062169 0.000000 + 4 H 1.062169 2.261078 3.323247 0.000000 + Stoichiometry C2H2 + Framework group D*H[C*(HC.CH)] + Deg. of freedom 2 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.599454 + 2 6 0 0.000000 0.000000 -0.599454 + 3 1 0 0.000000 0.000000 -1.661623 + 4 1 0 0.000000 0.000000 1.661623 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441 + Leave Link 202 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 54 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.132804456181 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.132804456181 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.132804456181 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.132804456181 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.132804456181 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.132804456181 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.132804456181 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.132804456181 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.132804456181 + 0.5500000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -3.140013105303 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -3.140013105303 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -3.140013105303 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 0.000000000000 3.140013105303 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 0.000000000000 0.000000000000 3.140013105303 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 0.000000000000 3.140013105303 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 10 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 10 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 38 basis functions, 80 primitive gaussians, 40 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 24.8359060173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 38 RedAO= T EigKep= 1.18D-03 NBF= 10 1 4 4 1 10 4 4 + NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 + Leave Link 302 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.9393013576138 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG) + (DLTG) (SGU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (PIU) + (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1145273. + IVT= 24086 IEndB= 24086 NGot= 33554432 MDV= 33448857 + LenX= 33448857 LenY= 33446816 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -76.7226165807739 + DIIS: error= 5.07D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.7226165807739 IErMin= 1 ErrMin= 5.07D-02 + ErrMax= 5.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-02 BMatP= 9.67D-02 + IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.544 Goal= None Shift= 0.000 + GapD= 0.544 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=9.70D-03 MaxDP=7.09D-02 OVMax= 1.29D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -76.8170734663139 Delta-E= -0.094456885540 Rises=F Damp=F + DIIS: error= 1.67D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.8170734663139 IErMin= 2 ErrMin= 1.67D-02 + ErrMax= 1.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-03 BMatP= 9.67D-02 + IDIUse=3 WtCom= 8.33D-01 WtEn= 1.67D-01 + Coeff-Com: 0.187D+00 0.813D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.156D+00 0.844D+00 + Gap= 0.611 Goal= None Shift= 0.000 + RMSDP=2.07D-03 MaxDP=1.49D-02 DE=-9.45D-02 OVMax= 3.07D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.8257704263081 Delta-E= -0.008696959994 Rises=F Damp=F + DIIS: error= 2.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.8257704263081 IErMin= 3 ErrMin= 2.34D-03 + ErrMax= 2.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 8.64D-03 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 + Coeff-Com: -0.236D-01 0.380D-01 0.986D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.230D-01 0.371D-01 0.986D+00 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=4.30D-04 MaxDP=4.09D-03 DE=-8.70D-03 OVMax= 3.79D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -76.8259215214173 Delta-E= -0.000151095109 Rises=F Damp=F + DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.8259215214173 IErMin= 4 ErrMin= 2.11D-04 + ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.20D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 + Coeff-Com: 0.445D-02-0.145D-01-0.223D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.444D-02-0.144D-01-0.222D+00 0.123D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=9.09D-05 MaxDP=1.08D-03 DE=-1.51D-04 OVMax= 5.00D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -76.8259233443599 Delta-E= -0.000001822943 Rises=F Damp=F + DIIS: error= 1.72D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.8259233443599 IErMin= 5 ErrMin= 1.72D-05 + ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.396D-03 0.111D-02 0.196D-01-0.169D+00 0.115D+01 + Coeff: -0.396D-03 0.111D-02 0.196D-01-0.169D+00 0.115D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=5.77D-06 MaxDP=5.60D-05 DE=-1.82D-06 OVMax= 6.35D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -76.8259233627070 Delta-E= -0.000000018347 Rises=F Damp=F + DIIS: error= 2.45D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.8259233627070 IErMin= 6 ErrMin= 2.45D-06 + ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.562D-05 0.462D-04-0.718D-05 0.118D-01-0.211D+00 0.120D+01 + Coeff: 0.562D-05 0.462D-04-0.718D-05 0.118D-01-0.211D+00 0.120D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=6.19D-07 MaxDP=6.29D-06 DE=-1.83D-08 OVMax= 7.41D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -76.8259233629447 Delta-E= -0.000000000238 Rises=F Damp=F + DIIS: error= 2.18D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.8259233629447 IErMin= 7 ErrMin= 2.18D-07 + ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 1.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.606D-06-0.134D-04-0.449D-04-0.207D-02 0.430D-01-0.275D+00 + Coeff-Com: 0.123D+01 + Coeff: -0.606D-06-0.134D-04-0.449D-04-0.207D-02 0.430D-01-0.275D+00 + Coeff: 0.123D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=6.10D-08 MaxDP=6.76D-07 DE=-2.38D-10 OVMax= 6.30D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -76.8259233629463 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.60D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.8259233629463 IErMin= 8 ErrMin= 3.60D-08 + ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 7.19D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.327D-07 0.453D-05 0.266D-04 0.538D-03-0.125D-01 0.826D-01 + Coeff-Com: -0.449D+00 0.138D+01 + Coeff: -0.327D-07 0.453D-05 0.266D-04 0.538D-03-0.125D-01 0.826D-01 + Coeff: -0.449D+00 0.138D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=7.65D-09 MaxDP=5.50D-08 DE=-1.59D-12 OVMax= 1.16D-07 + + SCF Done: E(ROHF) = -76.8259233629 A.U. after 8 cycles + NFock= 8 Conv=0.77D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.670254278550D+01 PE=-2.284843972827D+02 EE= 5.012002511697D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.46D-05 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.46D-05 + Range of M.O.s used for correlation: 3 38 + NBasis= 38 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 36 NOA= 5 NOB= 5 NVA= 31 NVB= 31 + + **** Warning!!: The largest alpha MO coefficient is 0.16673564D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.16673564D+02 + + Singles contribution to E2= -0.2664385918D-15 + Leave Link 801 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33353545 + LASXX= 13942 LTotXX= 13942 LenRXX= 29802 + LTotAB= 15860 MaxLAS= 84240 LenRXY= 0 + NonZer= 43744 LenScr= 720896 LnRSAI= 84240 + LnScr1= 720896 LExtra= 0 Total= 1555834 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33353545 + LASXX= 13942 LTotXX= 13942 LenRXX= 25654 + LTotAB= 11712 MaxLAS= 84240 LenRXY= 0 + NonZer= 39596 LenScr= 720896 LnRSAI= 84240 + LnScr1= 720896 LExtra= 0 Total= 1551686 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1301043368D-01 E2= -0.3067535874D-01 + alpha-beta T2 = 0.7942759786D-01 E2= -0.1933508812D+00 + beta-beta T2 = 0.1301043368D-01 E2= -0.3067535874D-01 + ANorm= 0.1051403094D+01 + E2 = -0.2547015987D+00 EUMP2 = -0.77080624961610D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76825923363D+02 E(PMP2)= -0.77080624962D+02 + Leave Link 804 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1099881. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.18613650D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.1944105D-02 conv= 1.00D-05. + RLE energy= -0.2486801060 + E3= -0.12446354D-01 EROMP3= -0.77093071316D+02 + E4(SDQ)= -0.38619528D-02 ROMP4(SDQ)= -0.77096933268D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.24853430 E(Corr)= -77.074457666 + NORM(A)= 0.10485418D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2679255D-01 conv= 1.00D-05. + RLE energy= -0.2516417336 + DE(Corr)= -0.26072599 E(CORR)= -77.086649351 Delta=-1.22D-02 + NORM(A)= 0.10495711D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6833085D-01 conv= 1.00D-05. + RLE energy= -0.2635227503 + DE(Corr)= -0.26266467 E(CORR)= -77.088588036 Delta=-1.94D-03 + NORM(A)= 0.10557771D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2667444D-01 conv= 1.00D-05. + RLE energy= -0.2724490813 + DE(Corr)= -0.26747141 E(CORR)= -77.093394776 Delta=-4.81D-03 + NORM(A)= 0.10629891D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6798503D-02 conv= 1.00D-05. + RLE energy= -0.2711651890 + DE(Corr)= -0.27215550 E(CORR)= -77.098078866 Delta=-4.68D-03 + NORM(A)= 0.10621750D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1270752D-02 conv= 1.00D-05. + RLE energy= -0.2718423735 + DE(Corr)= -0.27148509 E(CORR)= -77.097408452 Delta= 6.70D-04 + NORM(A)= 0.10627905D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.8747282D-04 conv= 1.00D-05. + RLE energy= -0.2718548798 + DE(Corr)= -0.27185821 E(CORR)= -77.097781577 Delta=-3.73D-04 + NORM(A)= 0.10627993D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8221472D-04 conv= 1.00D-05. + RLE energy= -0.2718565151 + DE(Corr)= -0.27185645 E(CORR)= -77.097779810 Delta= 1.77D-06 + NORM(A)= 0.10628001D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.8884717D-05 conv= 1.00D-05. + RLE energy= -0.2718560899 + DE(Corr)= -0.27185603 E(CORR)= -77.097779388 Delta= 4.22D-07 + NORM(A)= 0.10628000D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5804989D-05 conv= 1.00D-05. + RLE energy= -0.2718562596 + DE(Corr)= -0.27185615 E(CORR)= -77.097779517 Delta=-1.29D-07 + NORM(A)= 0.10628002D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.3210372D-06 conv= 1.00D-05. + RLE energy= -0.2718562106 + DE(Corr)= -0.27185621 E(CORR)= -77.097779569 Delta=-5.19D-08 + NORM(A)= 0.10628002D+01 + CI/CC converged in 11 iterations to DelEn=-5.19D-08 Conv= 1.00D-07 ErrA1= 4.32D-06 Conv= 1.00D-05 + Largest amplitude= 9.89D-02 + Time for triples= 24.42 seconds. + T4(CCSD)= -0.11426350D-01 + T5(CCSD)= 0.49834155D-03 + CCSD(T)= -0.77108707577D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 29.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) + (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG) + (DLTG) (SGU) (SGU) (PIG) (PIG) (DLTU) (DLTU) (PIU) + (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -11.24680 -11.24302 -1.02868 -0.76278 -0.67529 + Alpha occ. eigenvalues -- -0.40717 -0.40717 + Alpha virt. eigenvalues -- 0.19224 0.20108 0.20108 0.22301 0.49863 + Alpha virt. eigenvalues -- 0.53424 0.65990 0.65990 0.81940 0.81940 + Alpha virt. eigenvalues -- 0.85467 0.96011 1.10823 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0.00810 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.72891 0.36445 0.36445 0.00000 + 30 2S 0.17433 0.08716 0.08716 0.00000 + 31 3PX 0.00656 0.00328 0.00328 0.00000 + 32 3PY 0.00656 0.00328 0.00328 0.00000 + 33 3PZ 0.02400 0.01200 0.01200 0.00000 + 34 4 H 1S 0.72891 0.36445 0.36445 0.00000 + 35 2S 0.17433 0.08716 0.08716 0.00000 + 36 3PX 0.00656 0.00328 0.00328 0.00000 + 37 3PY 0.00656 0.00328 0.00328 0.00000 + 38 3PZ 0.02400 0.01200 0.01200 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 4.824276 0.842507 -0.056303 0.449165 + 2 C 0.842507 4.824276 0.449165 -0.056303 + 3 H -0.056303 0.449165 0.547330 0.000164 + 4 H 0.449165 -0.056303 0.000164 0.547330 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.059645 0.000000 + 2 C -0.059645 0.000000 + 3 H 0.059645 0.000000 + 4 H 0.059645 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 60.3472 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.6396 YY= -13.6396 ZZ= -6.6544 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.3284 YY= -2.3284 ZZ= 4.6569 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.3585 YYYY= -15.3585 ZZZZ= -36.2606 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.1195 XXZZ= -11.9063 YYZZ= -11.9063 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.483590601728D+01 E-N=-2.284843974143D+02 KE= 7.670254278550D+01 + Symmetry AG KE= 3.799680515423D+01 + Symmetry B1G KE= 1.121022080758D-34 + Symmetry B2G KE= 2.208642424922D-32 + Symmetry B3G KE= 1.692261646050D-32 + Symmetry AU KE= 3.630770198412D-34 + Symmetry B1U KE= 3.450460177578D+01 + Symmetry B2U KE= 2.100567927746D+00 + Symmetry B3U KE= 2.100567927746D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -11.246796 16.001594 + 2 (SGU)--O -11.243017 16.046568 + 3 (SGG)--O -1.028685 1.803522 + 4 (SGU)--O -0.762780 1.205733 + 5 (SGG)--O -0.675286 1.193286 + 6 (PIU)--O -0.407169 1.050284 + 7 (PIU)--O -0.407169 1.050284 + 8 (SGU)--V 0.192240 0.578744 + 9 (PIG)--V 0.201079 0.962356 + 10 (PIG)--V 0.201079 0.962356 + 11 (SGG)--V 0.223007 0.566288 + 12 (SGU)--V 0.498629 1.559344 + 13 (SGG)--V 0.534237 1.383898 + 14 (PIU)--V 0.659896 1.688544 + 15 (PIU)--V 0.659896 1.688544 + 16 (PIG)--V 0.819395 2.294621 + 17 (PIG)--V 0.819395 2.294621 + 18 (SGU)--V 0.854669 1.607647 + 19 (SGG)--V 0.960110 2.038618 + 20 (SGG)--V 1.108233 1.720984 + 21 (PIU)--V 1.230640 1.846321 + 22 (PIU)--V 1.230640 1.846321 + 23 (DLTG)--V 1.252720 1.772843 + 24 (DLTG)--V 1.252720 1.772843 + 25 (SGU)--V 1.384528 3.197549 + 26 (SGU)--V 1.436887 2.070065 + 27 (PIG)--V 1.642837 2.182223 + 28 (PIG)--V 1.642837 2.182223 + 29 (DLTU)--V 1.683614 2.175247 + 30 (DLTU)--V 1.683614 2.175247 + 31 (PIU)--V 2.080755 2.714650 + 32 (PIU)--V 2.080755 2.714650 + 33 (SGG)--V 2.173247 2.944104 + 34 (SGU)--V 2.560718 4.590845 + 35 (PIG)--V 2.697246 3.434885 + 36 (PIG)--V 2.697246 3.434885 + 37 (SGG)--V 3.252253 5.367682 + 38 (SGU)--V 3.719625 5.529985 + Total kinetic energy from orbitals= 7.670254278550D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H2\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.1989086\X,2,1. + ,1,90.\H,2,1.06216907,3,90.,1,180.,0\X,1,1.,2,90.,3,180.,0\H,1,1.06216 + 907,5,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-76.825923 + 4\MP2=-77.080625\MP3=-77.0930713\PUHF=-76.8259234\PMP2-0=-77.080625\MP + 4SDQ=-77.0969333\CCSD=-77.0977796\CCSD(T)=-77.1087076\RMSD=7.654e-09\P + G=D*H [C*(H1C1.C1H1)]\\@ + + + STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: + NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW + TO HANDLE. + Job cpu time: 0 days 0 hours 0 minutes 30.8 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:39:37 2019. diff --git a/G09/Molecules/VDZ/C2H2.xyz b/G09/Molecules/VDZ/C2H2.xyz new file mode 100644 index 0000000..b46143f --- /dev/null +++ b/G09/Molecules/VDZ/C2H2.xyz @@ -0,0 +1,10 @@ +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/G09/Molecules/VDZ/C2H4.inp b/G09/Molecules/VDZ/C2H4.inp new file mode 100644 index 0000000..952d749 --- /dev/null +++ b/G09/Molecules/VDZ/C2H4.inp @@ -0,0 +1,15 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/G09/Molecules/VDZ/C2H4.out b/G09/Molecules/VDZ/C2H4.out new file mode 100644 index 0000000..b6b87a5 --- /dev/null +++ b/G09/Molecules/VDZ/C2H4.out @@ -0,0 +1,2209 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H4.inp + Output=C2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39789.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39790. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:39:37 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 RCC + H 1 RCH 2 HCC + H 1 RCH 2 HCC 3 180. 0 + H 2 RCH 1 HCC 3 0. 0 + H 2 RCH 1 HCC 3 180. 0 + Variables: + RCC 1.32719 + RCH 1.08577 + HCC 121.95018 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.327189 + 3 1 0 0.921289 0.000000 -0.574572 + 4 1 0 -0.921289 0.000000 -0.574572 + 5 1 0 0.921289 0.000000 1.901761 + 6 1 0 -0.921289 0.000000 1.901761 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.327189 0.000000 + 3 H 1.085775 2.113165 0.000000 + 4 H 1.085775 2.113165 1.842578 0.000000 + 5 H 2.113165 1.085775 2.476333 3.086635 0.000000 + 6 H 2.113165 1.085775 3.086635 2.476333 1.842578 + 6 + 6 H 0.000000 + Stoichiometry C2H4 + Framework group D2H[C2"(C.C),SG(H4)] + Deg. of freedom 3 + Full point group D2H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.663594 + 2 6 0 0.000000 0.000000 -0.663594 + 3 1 0 0.000000 0.921289 1.238166 + 4 1 0 0.000000 -0.921289 1.238166 + 5 1 0 0.000000 0.921289 -1.238166 + 6 1 0 0.000000 -0.921289 -1.238166 + --------------------------------------------------------------------- + Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140 + Leave Link 202 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.254011736008 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.254011736008 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.254011736008 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.254011736008 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.254011736008 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.254011736008 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.254011736008 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.254011736008 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.254011736008 + 0.5500000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.740983911482 2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.740983911482 2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.740983911482 2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 -1.740983911482 2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.740983911482 2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.740983911482 2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 0.000000000000 1.740983911482 -2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 0.000000000000 1.740983911482 -2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 0.000000000000 1.740983911482 -2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 0.000000000000 -1.740983911482 -2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 0.000000000000 -1.740983911482 -2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 0.000000000000 -1.740983911482 -2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 7 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 12 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 33.4056044609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 48 RedAO= T EigKep= 6.59D-03 NBF= 11 2 4 7 2 11 7 4 + NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 2 11 7 4 + Leave Link 302 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -78.2172761135729 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) + (B3U) (AG) (B1U) (B2G) (B2U) (B3G) (B1U) (AG) + (B1G) (B3U) (B1U) (B3G) (AU) (AG) (B2U) (B3G) + (B2G) (AG) (B1U) (B2U) (B1G) (B3U) (B1U) (B2G) + (AU) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1575106. + IVT= 27074 IEndB= 27074 NGot= 33554432 MDV= 33335063 + LenX= 33335063 LenY= 33332122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -77.9109958847849 + DIIS: error= 7.23D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -77.9109958847849 IErMin= 1 ErrMin= 7.23D-02 + ErrMax= 7.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 + IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.488 Goal= None Shift= 0.000 + GapD= 0.488 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.51D-03 MaxDP=1.06D-01 OVMax= 1.43D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -78.0229985054178 Delta-E= -0.112002620633 Rises=F Damp=F + DIIS: error= 2.14D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -78.0229985054178 IErMin= 2 ErrMin= 2.14D-02 + ErrMax= 2.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 1.23D-01 + IDIUse=3 WtCom= 7.86D-01 WtEn= 2.14D-01 + Coeff-Com: 0.235D+00 0.765D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.185D+00 0.815D+00 + Gap= 0.554 Goal= None Shift= 0.000 + RMSDP=2.23D-03 MaxDP=2.42D-02 DE=-1.12D-01 OVMax= 4.00D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -78.0396633241579 Delta-E= -0.016664818740 Rises=F Damp=F + DIIS: error= 4.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -78.0396633241579 IErMin= 3 ErrMin= 4.34D-03 + ErrMax= 4.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 1.66D-02 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.34D-02 + Coeff-Com: -0.303D-01 0.523D-01 0.978D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.289D-01 0.500D-01 0.979D+00 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.99D-04 MaxDP=4.49D-03 DE=-1.67D-02 OVMax= 7.99D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -78.0400669267768 Delta-E= -0.000403602619 Rises=F Damp=F + DIIS: error= 5.27D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -78.0400669267768 IErMin= 4 ErrMin= 5.27D-04 + ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 3.27D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 + Coeff-Com: 0.406D-02-0.219D-01-0.206D+00 0.122D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.404D-02-0.218D-01-0.205D+00 0.122D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=5.93D-05 MaxDP=4.52D-04 DE=-4.04D-04 OVMax= 1.27D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -78.0400752824941 Delta-E= -0.000008355717 Rises=F Damp=F + DIIS: error= 7.83D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -78.0400752824941 IErMin= 5 ErrMin= 7.83D-05 + ErrMax= 7.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 4.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.215D-03 0.362D-03-0.257D-02-0.140D+00 0.114D+01 + Coeff: 0.215D-03 0.362D-03-0.257D-02-0.140D+00 0.114D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.24D-05 MaxDP=9.44D-05 DE=-8.36D-06 OVMax= 2.44D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -78.0400754897830 Delta-E= -0.000000207289 Rises=F Damp=F + DIIS: error= 8.87D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -78.0400754897830 IErMin= 6 ErrMin= 8.87D-06 + ErrMax= 8.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 8.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-03 0.288D-03 0.431D-02 0.138D-01-0.295D+00 0.128D+01 + Coeff: -0.117D-03 0.288D-03 0.431D-02 0.138D-01-0.295D+00 0.128D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=1.63D-05 DE=-2.07D-07 OVMax= 3.04D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -78.0400754938467 Delta-E= -0.000000004064 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -78.0400754938467 IErMin= 7 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.344D-04-0.961D-04-0.137D-02-0.257D-02 0.806D-01-0.401D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.344D-04-0.961D-04-0.137D-02-0.257D-02 0.806D-01-0.401D+00 + Coeff: 0.132D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.98D-07 MaxDP=2.25D-06 DE=-4.06D-09 OVMax= 3.52D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -78.0400754938932 Delta-E= -0.000000000046 Rises=F Damp=F + DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -78.0400754938932 IErMin= 8 ErrMin= 1.03D-07 + ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 2.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.676D-05 0.186D-04 0.267D-03 0.426D-03-0.151D-01 0.766D-01 + Coeff-Com: -0.291D+00 0.123D+01 + Coeff: -0.676D-05 0.186D-04 0.267D-03 0.426D-03-0.151D-01 0.766D-01 + Coeff: -0.291D+00 0.123D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.93D-08 MaxDP=1.46D-07 DE=-4.65D-11 OVMax= 3.09D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -78.0400754938935 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.71D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -78.0400754938935 IErMin= 9 ErrMin= 1.71D-08 + ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-15 BMatP= 1.69D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.966D-06-0.241D-05-0.374D-04-0.696D-04 0.218D-02-0.110D-01 + Coeff-Com: 0.432D-01-0.297D+00 0.126D+01 + Coeff: 0.966D-06-0.241D-05-0.374D-04-0.696D-04 0.218D-02-0.110D-01 + Coeff: 0.432D-01-0.297D+00 0.126D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.64D-09 MaxDP=2.04D-08 DE=-2.84D-13 OVMax= 5.14D-08 + + SCF Done: E(ROHF) = -78.0400754939 A.U. after 9 cycles + NFock= 9 Conv=0.26D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.789489351860D+01 PE=-2.480036012254D+02 EE= 5.866302775198D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 4.18D-05 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 4.18D-05 + Range of M.O.s used for correlation: 3 48 + NBasis= 48 NAE= 8 NBE= 8 NFC= 2 NFV= 0 + NROrb= 46 NOA= 6 NOB= 6 NVA= 40 NVB= 40 + Singles contribution to E2= -0.4628544769D-16 + Leave Link 801 at Mon Mar 25 23:39:39 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 6 LenV= 33331385 + LASXX= 34699 LTotXX= 34699 LenRXX= 72940 + LTotAB= 38241 MaxLAS= 139104 LenRXY= 0 + NonZer= 107639 LenScr= 720896 LnRSAI= 139104 + LnScr1= 720896 LExtra= 0 Total= 1653836 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 6 LenV= 33331385 + LASXX= 34699 LTotXX= 34699 LenRXX= 63505 + LTotAB= 28806 MaxLAS= 139104 LenRXY= 0 + NonZer= 98204 LenScr= 720896 LnRSAI= 139104 + LnScr1= 720896 LExtra= 0 Total= 1644401 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1118214852D-01 E2= -0.3012780084D-01 + alpha-beta T2 = 0.7882809416D-01 E2= -0.2143151156D+00 + beta-beta T2 = 0.1118214852D-01 E2= -0.3012780084D-01 + ANorm= 0.1049377144D+01 + E2 = -0.2745707173D+00 EUMP2 = -0.78314646211181D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.78040075494D+02 E(PMP2)= -0.78314646211D+02 + Leave Link 804 at Mon Mar 25 23:39:39 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1518054. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= 0.31298590D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.0323114D-02 conv= 1.00D-05. + RLE energy= -0.2687340931 + E3= -0.25335201D-01 EROMP3= -0.78339981412D+02 + E4(SDQ)= -0.38736908D-02 ROMP4(SDQ)= -0.78343855103D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26860733 E(Corr)= -78.308682822 + NORM(A)= 0.10468937D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.7576937D-01 conv= 1.00D-05. + RLE energy= -0.2743272863 + DE(Corr)= -0.29344208 E(CORR)= -78.333517578 Delta=-2.48D-02 + NORM(A)= 0.10489461D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.1610643D-01 conv= 1.00D-05. + RLE energy= -0.2855514901 + DE(Corr)= -0.29520065 E(CORR)= -78.335276148 Delta=-1.76D-03 + NORM(A)= 0.10540831D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.0713976D-01 conv= 1.00D-05. + RLE energy= -0.3013607458 + DE(Corr)= -0.29848215 E(CORR)= -78.338557643 Delta=-3.28D-03 + NORM(A)= 0.10634677D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.6714478D-02 conv= 1.00D-05. + RLE energy= -0.3040025994 + DE(Corr)= -0.30368031 E(CORR)= -78.343755799 Delta=-5.20D-03 + NORM(A)= 0.10653995D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 8.7812359D-03 conv= 1.00D-05. + RLE energy= -0.3047762519 + DE(Corr)= -0.30452417 E(CORR)= -78.344599664 Delta=-8.44D-04 + NORM(A)= 0.10659508D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 6.3312488D-04 conv= 1.00D-05. + RLE energy= -0.3047735234 + DE(Corr)= -0.30477464 E(CORR)= -78.344850130 Delta=-2.50D-04 + NORM(A)= 0.10659529D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.6104039D-04 conv= 1.00D-05. + RLE energy= -0.3047746828 + DE(Corr)= -0.30477508 E(CORR)= -78.344850569 Delta=-4.39D-07 + NORM(A)= 0.10659524D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.9464156D-05 conv= 1.00D-05. + RLE energy= -0.3047743962 + DE(Corr)= -0.30477435 E(CORR)= -78.344849840 Delta= 7.29D-07 + NORM(A)= 0.10659525D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.2768423D-05 conv= 1.00D-05. + RLE energy= -0.3047745039 + DE(Corr)= -0.30477451 E(CORR)= -78.344850007 Delta=-1.67D-07 + NORM(A)= 0.10659525D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.0996184D-06 conv= 1.00D-05. + RLE energy= -0.3047745251 + DE(Corr)= -0.30477451 E(CORR)= -78.344850006 Delta= 7.71D-10 + NORM(A)= 0.10659525D+01 + CI/CC converged in 11 iterations to DelEn= 7.71D-10 Conv= 1.00D-07 ErrA1= 3.10D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 8 8 9 9 -0.135564D+00 + Largest amplitude= 1.36D-01 + Time for triples= 74.32 seconds. + T4(CCSD)= -0.99976575D-02 + T5(CCSD)= 0.26534535D-03 + CCSD(T)= -0.78354582318D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:43:04 2019, MaxMem= 33554432 cpu: 80.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) + (B3U) (AG) (B1U) (B2G) (B2U) (B3G) (B1U) (AG) + (B1G) (B1U) (B3G) (B3U) (AU) (AG) (B3G) (B2U) + (B2G) (AG) (B1U) (B2U) (B1G) (B3U) (B2G) (B1U) + (AU) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -11.23592 -11.23422 -1.03274 -0.78924 -0.63734 + Alpha occ. eigenvalues -- -0.58583 -0.50040 -0.37564 + Alpha virt. eigenvalues -- 0.16934 0.20383 0.23237 0.23757 0.30370 + Alpha virt. eigenvalues -- 0.46555 0.57919 0.60897 0.68767 0.70932 + Alpha virt. eigenvalues -- 0.78268 0.80830 0.85957 0.93352 0.97580 + Alpha virt. eigenvalues -- 1.00886 1.13113 1.23721 1.23949 1.26450 + Alpha virt. eigenvalues -- 1.29455 1.59693 1.74299 1.75686 1.81538 + Alpha virt. eigenvalues -- 1.85126 1.86359 1.90777 1.96530 1.98325 + Alpha virt. eigenvalues -- 2.23349 2.25673 2.36486 2.43919 2.51320 + Alpha virt. eigenvalues -- 2.64950 2.69888 2.81829 3.11545 3.40289 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O + Eigenvalues -- -11.23592 -11.23422 -1.03274 -0.78924 -0.63734 + 1 1 C 1S 0.70497 0.70536 -0.15332 -0.11545 0.00000 + 2 2S 0.01232 0.01300 0.29691 0.23430 0.00000 + 3 3S -0.00407 -0.00649 0.19240 0.15660 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.31199 + 6 4PZ 0.00025 0.00012 -0.11905 0.16195 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11626 + 9 5PZ -0.00045 0.00106 -0.02534 0.07441 0.00000 + 10 6D 0 0.00028 0.00041 0.01927 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0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 0.00000 -0.00002 -0.00278 -0.01154 + 45 2S 0.00000 0.00000 -0.00017 -0.01154 -0.01478 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00050 0.00004 + 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 3PX 0.00035 + 42 3PY 0.00000 0.00198 + 43 3PZ 0.00000 0.00000 0.00094 + 44 6 H 1S 0.00000 0.00050 0.00000 0.37595 + 45 2S 0.00000 0.00004 0.00000 0.08859 0.05256 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 + 46 3PX 0.00035 + 47 3PY 0.00000 0.00198 + 48 3PZ 0.00000 0.00000 0.00094 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99862 0.99931 0.99931 0.00000 + 2 2S 0.66237 0.33118 0.33118 0.00000 + 3 3S 0.44610 0.22305 0.22305 0.00000 + 4 4PX 0.51495 0.25747 0.25747 0.00000 + 5 4PY 0.69360 0.34680 0.34680 0.00000 + 6 4PZ 0.75860 0.37930 0.37930 0.00000 + 7 5PX 0.46028 0.23014 0.23014 0.00000 + 8 5PY 0.27075 0.13537 0.13537 0.00000 + 9 5PZ 0.23238 0.11619 0.11619 0.00000 + 10 6D 0 0.01257 0.00628 0.00628 0.00000 + 11 6D+1 0.01427 0.00714 0.00714 0.00000 + 12 6D-1 0.02937 0.01468 0.01468 0.00000 + 13 6D+2 0.00376 0.00188 0.00188 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 1.99862 0.99931 0.99931 0.00000 + 16 2S 0.66237 0.33118 0.33118 0.00000 + 17 3S 0.44610 0.22305 0.22305 0.00000 + 18 4PX 0.51495 0.25747 0.25747 0.00000 + 19 4PY 0.69360 0.34680 0.34680 0.00000 + 20 4PZ 0.75860 0.37930 0.37930 0.00000 + 21 5PX 0.46028 0.23014 0.23014 0.00000 + 22 5PY 0.27075 0.13537 0.13537 0.00000 + 23 5PZ 0.23238 0.11619 0.11619 0.00000 + 24 6D 0 0.01257 0.00628 0.00628 0.00000 + 25 6D+1 0.01427 0.00714 0.00714 0.00000 + 26 6D-1 0.02937 0.01468 0.01468 0.00000 + 27 6D+2 0.00376 0.00188 0.00188 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.75166 0.37583 0.37583 0.00000 + 30 2S 0.16750 0.08375 0.08375 0.00000 + 31 3PX 0.00525 0.00263 0.00263 0.00000 + 32 3PY 0.01759 0.00880 0.00880 0.00000 + 33 3PZ 0.00919 0.00460 0.00460 0.00000 + 34 4 H 1S 0.75166 0.37583 0.37583 0.00000 + 35 2S 0.16750 0.08375 0.08375 0.00000 + 36 3PX 0.00525 0.00263 0.00263 0.00000 + 37 3PY 0.01759 0.00880 0.00880 0.00000 + 38 3PZ 0.00919 0.00460 0.00460 0.00000 + 39 5 H 1S 0.75166 0.37583 0.37583 0.00000 + 40 2S 0.16750 0.08375 0.08375 0.00000 + 41 3PX 0.00525 0.00263 0.00263 0.00000 + 42 3PY 0.01759 0.00880 0.00880 0.00000 + 43 3PZ 0.00919 0.00460 0.00460 0.00000 + 44 6 H 1S 0.75166 0.37583 0.37583 0.00000 + 45 2S 0.16750 0.08375 0.08375 0.00000 + 46 3PX 0.00525 0.00263 0.00263 0.00000 + 47 3PY 0.01759 0.00880 0.00880 0.00000 + 48 3PZ 0.00919 0.00460 0.00460 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.592206 0.733032 0.411559 0.411559 -0.025372 -0.025372 + 2 C 0.733032 4.592206 -0.025372 -0.025372 0.411559 0.411559 + 3 H 0.411559 -0.025372 0.608970 -0.039422 -0.011114 0.006574 + 4 H 0.411559 -0.025372 -0.039422 0.608970 0.006574 -0.011114 + 5 H -0.025372 0.411559 -0.011114 0.006574 0.608970 -0.039422 + 6 H -0.025372 0.411559 0.006574 -0.011114 -0.039422 0.608970 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.097612 0.000000 + 2 C -0.097612 0.000000 + 3 H 0.048806 0.000000 + 4 H 0.048806 0.000000 + 5 H 0.048806 0.000000 + 6 H 0.048806 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 82.6472 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.5604 YY= -12.3653 ZZ= -12.0943 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.2204 YY= 0.9747 ZZ= 1.2457 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.5627 YYYY= -26.3477 ZZZZ= -67.1567 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.9990 XXZZ= -14.9900 YYZZ= -13.1029 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.340560446093D+01 E-N=-2.480036011623D+02 KE= 7.789489351860D+01 + Symmetry AG KE= 3.756460136580D+01 + Symmetry B1G KE= 1.035661243793D-33 + Symmetry B2G KE= 1.634697444635D-32 + Symmetry B3G KE= 2.052217002347D+00 + Symmetry AU KE= 1.612610303895D-33 + Symmetry B1U KE= 3.452528123661D+01 + Symmetry B2U KE= 1.819691441187D+00 + Symmetry B3U KE= 1.933102472658D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (AG)--O -11.235922 16.018779 + 2 (B1U)--O -11.234217 16.035970 + 3 (AG)--O -1.032744 1.511725 + 4 (B1U)--O -0.789236 1.226670 + 5 (B2U)--O -0.637338 0.909846 + 6 (AG)--O -0.585835 1.251796 + 7 (B3G)--O -0.500396 1.026109 + 8 (B3U)--O -0.375637 0.966551 + 9 (B2G)--V 0.169336 0.987479 + 10 (AG)--V 0.203833 0.594015 + 11 (B2U)--V 0.232369 0.575844 + 12 (B1U)--V 0.237567 0.696230 + 13 (B3G)--V 0.303699 0.566687 + 14 (B1U)--V 0.465552 0.855022 + 15 (AG)--V 0.579186 1.165667 + 16 (B2U)--V 0.608973 1.277433 + 17 (B3U)--V 0.687672 1.813216 + 18 (AG)--V 0.709318 1.526700 + 19 (B1U)--V 0.782684 1.989312 + 20 (B2G)--V 0.808297 2.254440 + 21 (B2U)--V 0.859571 1.883539 + 22 (B3G)--V 0.933523 2.374226 + 23 (B1U)--V 0.975797 2.396909 + 24 (AG)--V 1.008860 2.054609 + 25 (B1G)--V 1.131130 1.651483 + 26 (B1U)--V 1.237214 2.104201 + 27 (B3G)--V 1.239487 1.766887 + 28 (B3U)--V 1.264500 1.892228 + 29 (AU)--V 1.294554 1.769553 + 30 (AG)--V 1.596928 2.182524 + 31 (B3G)--V 1.742987 2.198902 + 32 (B2U)--V 1.756857 2.265066 + 33 (B2G)--V 1.815384 2.314265 + 34 (AG)--V 1.851258 2.430425 + 35 (B1U)--V 1.863592 2.657541 + 36 (B2U)--V 1.907773 2.454494 + 37 (B1G)--V 1.965299 2.355097 + 38 (B3U)--V 1.983251 2.489232 + 39 (B2G)--V 2.233490 2.771044 + 40 (B1U)--V 2.256732 3.646468 + 41 (AU)--V 2.364861 2.817934 + 42 (B3G)--V 2.439192 3.695772 + 43 (AG)--V 2.513200 3.156922 + 44 (B1U)--V 2.649501 3.695892 + 45 (AG)--V 2.698883 4.018704 + 46 (B2U)--V 2.818291 4.668519 + 47 (B1U)--V 3.115446 4.563027 + 48 (B3G)--V 3.402885 4.518952 + Total kinetic energy from orbitals= 7.789489351860D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:43:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H4\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.32718886\H,1,1 + .08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0\H,2,1. + 08577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3,180.,0\ + \Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0400755\MP2=-78.3146462\MP + 3=-78.3399814\PUHF=-78.0400755\PMP2-0=-78.3146462\MP4SDQ=-78.3438551\C + CSD=-78.34485\CCSD(T)=-78.3545823\RMSD=2.642e-09\PG=D02H [C2"(C1.C1),S + G(H4)]\\@ + + + Make no judgements where you have no compassion. + -- Anne McCaffrey + Job cpu time: 0 days 0 hours 1 minutes 22.1 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:43:04 2019. diff --git a/G09/Molecules/VDZ/C2H4.xyz b/G09/Molecules/VDZ/C2H4.xyz new file mode 100644 index 0000000..6afa849 --- /dev/null +++ b/G09/Molecules/VDZ/C2H4.xyz @@ -0,0 +1,11 @@ +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/G09/Molecules/VDZ/C2H6.inp b/G09/Molecules/VDZ/C2H6.inp new file mode 100644 index 0000000..6022a6a --- /dev/null +++ b/G09/Molecules/VDZ/C2H6.inp @@ -0,0 +1,17 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/G09/Molecules/VDZ/C2H6.out b/G09/Molecules/VDZ/C2H6.out new file mode 100644 index 0000000..c93345a --- /dev/null +++ b/G09/Molecules/VDZ/C2H6.out @@ -0,0 +1,2824 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H6.inp + Output=C2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39805.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39806. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:43:04 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 AA + H 1 AH 2 HAA + H 1 AH 2 HAA 3 120. 0 + H 1 AH 2 HAA 3 -120. 0 + H 2 AH 1 HAA 3 180. 0 + H 2 AH 1 HAA 6 120. 0 + H 2 AH 1 HAA 6 -120. 0 + Variables: + AA 1.53004 + AH 1.09485 + HAA 111.37414 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 12 12 1 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.530036 + 3 1 0 1.019544 0.000000 -0.399024 + 4 1 0 -0.509772 -0.882951 -0.399024 + 5 1 0 -0.509772 0.882951 -0.399024 + 6 1 0 -1.019544 0.000000 1.929061 + 7 1 0 0.509772 -0.882951 1.929061 + 8 1 0 0.509772 0.882951 1.929061 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.530036 0.000000 + 3 H 1.094847 2.181913 0.000000 + 4 H 1.094847 2.181913 1.765902 0.000000 + 5 H 1.094847 2.181913 1.765902 1.765902 0.000000 + 6 H 2.181913 1.094847 3.094812 2.541545 2.541545 + 7 H 2.181913 1.094847 2.541545 2.541545 3.094812 + 8 H 2.181913 1.094847 2.541545 3.094812 2.541545 + 6 7 8 + 6 H 0.000000 + 7 H 1.765902 0.000000 + 8 H 1.765902 1.765902 0.000000 + Stoichiometry C2H6 + Framework group D3D[C3(C.C),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.765018 + 2 6 0 0.000000 0.000000 -0.765018 + 3 1 0 0.000000 1.019544 1.164042 + 4 1 0 -0.882951 -0.509772 1.164042 + 5 1 0 0.882951 -0.509772 1.164042 + 6 1 0 0.000000 -1.019544 -1.164042 + 7 1 0 -0.882951 0.509772 -1.164042 + 8 1 0 0.882951 0.509772 -1.164042 + --------------------------------------------------------------------- + Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564 + Leave Link 202 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 74 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.445674818533 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.445674818533 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.445674818533 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.445674818533 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.445674818533 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.445674818533 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.445674818533 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.445674818533 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.445674818533 + 0.5500000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.926659236075 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.926659236075 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.926659236075 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 -1.668535842877 -0.963329618038 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 -1.668535842877 -0.963329618038 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 -1.668535842877 -0.963329618038 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 1.668535842877 -0.963329618038 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 1.668535842877 -0.963329618038 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 1.668535842877 -0.963329618038 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 0.000000000000 -1.926659236075 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 0.000000000000 -1.926659236075 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 0.000000000000 -1.926659236075 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H7 Shell 25 S 3 bf 49 - 49 -1.668535842877 0.963329618038 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H7 Shell 26 S 1 bf 50 - 50 -1.668535842877 0.963329618038 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H7 Shell 27 P 1 bf 51 - 53 -1.668535842877 0.963329618038 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H8 Shell 28 S 3 bf 54 - 54 1.668535842877 0.963329618038 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H8 Shell 29 S 1 bf 55 - 55 1.668535842877 0.963329618038 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H8 Shell 30 P 1 bf 56 - 58 1.668535842877 0.963329618038 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of BG symmetry. + There are 10 symmetry adapted cartesian basis functions of AU symmetry. + There are 20 symmetry adapted cartesian basis functions of BU symmetry. + There are 19 symmetry adapted basis functions of AG symmetry. + There are 10 symmetry adapted basis functions of BG symmetry. + There are 10 symmetry adapted basis functions of AU symmetry. + There are 19 symmetry adapted basis functions of BU symmetry. + 58 basis functions, 108 primitive gaussians, 60 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 42.1422241030 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 58 RedAO= T EigKep= 8.08D-03 NBF= 19 10 10 19 + NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 10 19 + Leave Link 302 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -79.4977204862926 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) + (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) + (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A2G) + (A1G) (EG) (EG) (EU) (EU) (A2U) (EU) (EU) (EG) + (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) + (EG) (EG) (EU) (EU) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2361534. + IVT= 30690 IEndB= 30690 NGot= 33554432 MDV= 32776247 + LenX= 32776247 LenY= 32772206 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -79.0594383820183 + DIIS: error= 5.95D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -79.0594383820183 IErMin= 1 ErrMin= 5.95D-02 + ErrMax= 5.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-01 BMatP= 1.73D-01 + IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.604 Goal= None Shift= 0.000 + GapD= 0.604 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.58D-03 MaxDP=1.18D-01 OVMax= 1.38D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -79.2027749897053 Delta-E= -0.143336607687 Rises=F Damp=F + DIIS: error= 2.50D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -79.2027749897053 IErMin= 2 ErrMin= 2.50D-02 + ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-02 BMatP= 1.73D-01 + IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01 + Coeff-Com: 0.276D+00 0.724D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.207D+00 0.793D+00 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=2.47D-03 MaxDP=3.16D-02 DE=-1.43D-01 OVMax= 5.55D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -79.2338917900349 Delta-E= -0.031116800330 Rises=F Damp=F + DIIS: error= 4.00D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -79.2338917900349 IErMin= 3 ErrMin= 4.00D-03 + ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-04 BMatP= 3.18D-02 + IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 + Coeff-Com: -0.309D-01 0.774D-01 0.954D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.297D-01 0.743D-01 0.955D+00 + Gap= 0.670 Goal= None Shift= 0.000 + RMSDP=4.08D-04 MaxDP=6.09D-03 DE=-3.11D-02 OVMax= 9.26D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -79.2348805345772 Delta-E= -0.000988744542 Rises=F Damp=F + DIIS: error= 8.56D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -79.2348805345772 IErMin= 4 ErrMin= 8.56D-04 + ErrMax= 8.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 8.29D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03 + Coeff-Com: 0.101D-02-0.295D-01-0.156D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.999D-03-0.292D-01-0.154D+00 0.118D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=9.01D-05 MaxDP=8.62D-04 DE=-9.89D-04 OVMax= 2.50D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -79.2349053489636 Delta-E= -0.000024814386 Rises=F Damp=F + DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -79.2349053489636 IErMin= 5 ErrMin= 1.12D-04 + ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 1.15D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 + Coeff-Com: 0.111D-02-0.944D-03-0.240D-01-0.139D+00 0.116D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.111D-02-0.943D-03-0.240D-01-0.139D+00 0.116D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=2.49D-05 MaxDP=2.06D-04 DE=-2.48D-05 OVMax= 5.41D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -79.2349063023713 Delta-E= -0.000000953408 Rises=F Damp=F + DIIS: error= 9.81D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -79.2349063023713 IErMin= 6 ErrMin= 9.81D-06 + ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 3.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-03 0.377D-03 0.638D-02 0.200D-01-0.262D+00 0.124D+01 + Coeff: -0.220D-03 0.377D-03 0.638D-02 0.200D-01-0.262D+00 0.124D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=2.88D-06 MaxDP=2.47D-05 DE=-9.53D-07 OVMax= 4.69D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -79.2349063081709 Delta-E= -0.000000005800 Rises=F Damp=F + DIIS: error= 4.17D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -79.2349063081709 IErMin= 7 ErrMin= 4.17D-07 + ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-12 BMatP= 2.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D-04-0.827D-04-0.133D-02-0.394D-02 0.544D-01-0.274D+00 + Coeff-Com: 0.123D+01 + Coeff: 0.451D-04-0.827D-04-0.133D-02-0.394D-02 0.544D-01-0.274D+00 + Coeff: 0.123D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=1.21D-07 MaxDP=1.09D-06 DE=-5.80D-09 OVMax= 1.37D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -79.2349063081865 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 4.37D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -79.2349063081865 IErMin= 8 ErrMin= 4.37D-08 + ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-14 BMatP= 9.97D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.350D-05 0.525D-05 0.993D-04 0.330D-03-0.423D-02 0.205D-01 + Coeff-Com: -0.146D+00 0.113D+01 + Coeff: -0.350D-05 0.525D-05 0.993D-04 0.330D-03-0.423D-02 0.205D-01 + Coeff: -0.146D+00 0.113D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=6.73D-09 MaxDP=5.68D-08 DE=-1.57D-11 OVMax= 1.19D-07 + + SCF Done: E(ROHF) = -79.2349063082 A.U. after 8 cycles + NFock= 8 Conv=0.67D-08 -V/T= 2.0020 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.907514686800D+01 PE=-2.679078262290D+02 EE= 6.745554894983D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.11D-04 + Largest core mixing into a valence orbital is 4.29D-05 + Largest valence mixing into a core orbital is 1.11D-04 + Largest core mixing into a valence orbital is 4.29D-05 + Range of M.O.s used for correlation: 3 58 + NBasis= 58 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 56 NOA= 7 NOB= 7 NVA= 49 NVB= 49 + Singles contribution to E2= -0.1372746500D-14 + Leave Link 801 at Mon Mar 25 23:43:06 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33306961 + LASXX= 139337 LTotXX= 139337 LenRXX= 289241 + LTotAB= 149904 MaxLAS= 290080 LenRXY= 0 + NonZer= 428578 LenScr= 1179648 LnRSAI= 290080 + LnScr1= 786432 LExtra= 0 Total= 2545401 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33306961 + LASXX= 139337 LTotXX= 139337 LenRXX= 254274 + LTotAB= 114937 MaxLAS= 290080 LenRXY= 0 + NonZer= 393611 LenScr= 1179648 LnRSAI= 290080 + LnScr1= 786432 LExtra= 0 Total= 2510434 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1110870572D-01 E2= -0.3131176341D-01 + alpha-beta T2 = 0.8054911804D-01 E2= -0.2397068559D+00 + beta-beta T2 = 0.1110870572D-01 E2= -0.3131176341D-01 + ANorm= 0.1050126911D+01 + E2 = -0.3023303828D+00 EUMP2 = -0.79537236690942D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79234906308D+02 E(PMP2)= -0.79537236691D+02 + Leave Link 804 at Mon Mar 25 23:43:06 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2290634. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.37711845D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9474455D-02 conv= 1.00D-05. + RLE energy= -0.2970456729 + E3= -0.32333115D-01 EROMP3= -0.79569569806D+02 + E4(SDQ)= -0.41717992D-02 ROMP4(SDQ)= -0.79573741605D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29695165 E(Corr)= -79.531857961 + NORM(A)= 0.10482896D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.3696056D-01 conv= 1.00D-05. + RLE energy= -0.3018655625 + DE(Corr)= -0.32873768 E(CORR)= -79.563643984 Delta=-3.18D-02 + NORM(A)= 0.10498342D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8917143D-01 conv= 1.00D-05. + RLE energy= -0.3274565835 + DE(Corr)= -0.32990906 E(CORR)= -79.564815373 Delta=-1.17D-03 + NORM(A)= 0.10595971D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3315922D-01 conv= 1.00D-05. + RLE energy= -0.3422235292 + DE(Corr)= -0.33619823 E(CORR)= -79.571104537 Delta=-6.29D-03 + NORM(A)= 0.10665472D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9349645D-02 conv= 1.00D-05. + RLE energy= -0.3398119607 + DE(Corr)= -0.34010081 E(CORR)= -79.575007116 Delta=-3.90D-03 + NORM(A)= 0.10654270D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2260900D-03 conv= 1.00D-05. + RLE energy= -0.3394107393 + DE(Corr)= -0.33950677 E(CORR)= -79.574413076 Delta= 5.94D-04 + NORM(A)= 0.10652403D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2465652D-04 conv= 1.00D-05. + RLE energy= -0.3394109697 + DE(Corr)= -0.33941023 E(CORR)= -79.574316538 Delta= 9.65D-05 + NORM(A)= 0.10652404D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0304962D-04 conv= 1.00D-05. + RLE energy= -0.3394102555 + DE(Corr)= -0.33941065 E(CORR)= -79.574316958 Delta=-4.21D-07 + NORM(A)= 0.10652398D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.5030293D-05 conv= 1.00D-05. + RLE energy= -0.3394102067 + DE(Corr)= -0.33941014 E(CORR)= -79.574316450 Delta= 5.08D-07 + NORM(A)= 0.10652399D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.9783887D-06 conv= 1.00D-05. + RLE energy= -0.3394102219 + DE(Corr)= -0.33941022 E(CORR)= -79.574316528 Delta=-7.79D-08 + NORM(A)= 0.10652399D+01 + CI/CC converged in 10 iterations to DelEn=-7.79D-08 Conv= 1.00D-07 ErrA1= 6.98D-06 Conv= 1.00D-05 + Largest amplitude= 3.47D-02 + Time for triples= 74.26 seconds. + T4(CCSD)= -0.84724202D-02 + T5(CCSD)= 0.16166190D-03 + CCSD(T)= -0.79582627286D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 79.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) + (A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G) + (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A2G) + (A1G) (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (EG) + (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) + (EG) (EG) (EU) (EU) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -11.22024 -11.21966 -1.01600 -0.84064 -0.59353 + Alpha occ. eigenvalues -- -0.59353 -0.50828 -0.48445 -0.48445 + Alpha virt. eigenvalues -- 0.18638 0.23499 0.25487 0.25487 0.28563 + Alpha virt. eigenvalues -- 0.28563 0.39750 0.59042 0.59042 0.60921 + Alpha virt. eigenvalues -- 0.69175 0.69175 0.84375 0.89122 0.89122 + Alpha virt. eigenvalues -- 0.89354 0.89354 0.91505 0.95425 1.12633 + Alpha virt. eigenvalues -- 1.12633 1.22668 1.46087 1.46087 1.55993 + Alpha virt. eigenvalues -- 1.69229 1.70095 1.87517 1.88064 1.88064 + Alpha virt. eigenvalues -- 1.92849 1.92849 1.94961 1.94961 1.95865 + Alpha virt. eigenvalues -- 2.08421 2.08421 2.32536 2.33069 2.44495 + Alpha virt. eigenvalues -- 2.44495 2.54487 2.54487 2.75140 2.76486 + Alpha virt. eigenvalues -- 2.87770 2.87770 2.94188 2.94188 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O + Eigenvalues -- -11.22024 -11.21966 -1.01600 -0.84064 -0.59353 + 1 1 C 1S 0.70517 0.70527 -0.14122 -0.12092 0.00000 + 2 2S 0.01313 0.01322 0.27564 0.24782 0.00000 + 3 3S -0.00515 -0.00822 0.18018 0.14653 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.30146 + 6 4PZ 0.00008 0.00020 -0.06848 0.12146 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.13510 + 9 5PZ -0.00023 0.00132 -0.02614 0.05746 0.00000 + 10 6D 0 -0.00031 0.00002 0.01599 -0.01450 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00222 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01275 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.70517 -0.70527 -0.14122 0.12092 0.00000 + 16 2S 0.01313 -0.01322 0.27564 -0.24782 0.00000 + 17 3S -0.00515 0.00822 0.18018 -0.14653 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.30146 + 20 4PZ -0.00008 0.00020 0.06848 0.12146 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.13510 + 23 5PZ 0.00023 0.00132 0.02614 0.05746 0.00000 + 24 6D 0 -0.00031 -0.00002 0.01599 0.01450 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00222 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.01275 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00004 0.00016 0.11653 0.16091 0.24015 + 30 2S 0.00096 0.00078 0.01153 0.02879 0.08137 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00029 0.00031 -0.01597 -0.01871 -0.01391 + 33 3PZ 0.00005 0.00011 -0.00669 -0.00488 -0.00797 + 34 4 H 1S -0.00004 0.00016 0.11653 0.16091 -0.12007 + 35 2S 0.00096 0.00078 0.01153 0.02879 -0.04069 + 36 3PX -0.00025 -0.00027 0.01383 0.01621 -0.00983 + 37 3PY -0.00015 -0.00015 0.00798 0.00936 0.00313 + 38 3PZ 0.00005 0.00011 -0.00669 -0.00488 0.00399 + 39 5 H 1S -0.00004 0.00016 0.11653 0.16091 -0.12007 + 40 2S 0.00096 0.00078 0.01153 0.02879 -0.04069 + 41 3PX 0.00025 0.00027 -0.01383 -0.01621 0.00983 + 42 3PY -0.00015 -0.00015 0.00798 0.00936 0.00313 + 43 3PZ 0.00005 0.00011 -0.00669 -0.00488 0.00399 + 44 6 H 1S -0.00004 -0.00016 0.11653 -0.16091 -0.24015 + 45 2S 0.00096 -0.00078 0.01153 -0.02879 -0.08137 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY -0.00029 0.00031 0.01597 -0.01871 -0.01391 + 48 3PZ -0.00005 0.00011 0.00669 -0.00488 -0.00797 + 49 7 H 1S -0.00004 -0.00016 0.11653 -0.16091 0.12007 + 50 2S 0.00096 -0.00078 0.01153 -0.02879 0.04069 + 51 3PX -0.00025 0.00027 0.01383 -0.01621 0.00983 + 52 3PY 0.00015 -0.00015 -0.00798 0.00936 0.00313 + 53 3PZ -0.00005 0.00011 0.00669 -0.00488 0.00399 + 54 8 H 1S -0.00004 -0.00016 0.11653 -0.16091 0.12007 + 55 2S 0.00096 -0.00078 0.01153 -0.02879 0.04069 + 56 3PX 0.00025 -0.00027 -0.01383 0.01621 -0.00983 + 57 3PY 0.00015 -0.00015 -0.00798 0.00936 0.00313 + 58 3PZ -0.00005 0.00011 0.00669 -0.00488 0.00399 + 6 7 8 9 10 + (EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V + Eigenvalues -- -0.59353 -0.50828 -0.48445 -0.48445 0.18638 + 1 1 C 1S 0.00000 0.01553 0.00000 0.00000 -0.08009 + 2 2S 0.00000 -0.04157 0.00000 0.00000 0.04255 + 3 3S 0.00000 -0.05345 0.00000 0.00000 1.49467 + 4 4PX 0.30146 0.00000 0.00000 0.29918 0.00000 + 5 4PY 0.00000 0.00000 0.29918 0.00000 0.00000 + 6 4PZ 0.00000 0.40323 0.00000 0.00000 0.10392 + 7 5PX 0.13510 0.00000 0.00000 0.14570 0.00000 + 8 5PY 0.00000 0.00000 0.14570 0.00000 0.00000 + 9 5PZ 0.00000 0.19208 0.00000 0.00000 0.41330 + 10 6D 0 0.00000 -0.02770 0.00000 0.00000 -0.00262 + 11 6D+1 -0.00222 0.00000 0.00000 0.02672 0.00000 + 12 6D-1 0.00000 0.00000 0.02672 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.01906 0.00000 0.00000 + 14 6D-2 -0.01275 0.00000 0.00000 -0.01906 0.00000 + 15 2 C 1S 0.00000 0.01553 0.00000 0.00000 -0.08009 + 16 2S 0.00000 -0.04157 0.00000 0.00000 0.04255 + 17 3S 0.00000 -0.05345 0.00000 0.00000 1.49467 + 18 4PX 0.30146 0.00000 0.00000 -0.29918 0.00000 + 19 4PY 0.00000 0.00000 -0.29918 0.00000 0.00000 + 20 4PZ 0.00000 -0.40323 0.00000 0.00000 -0.10392 + 21 5PX 0.13510 0.00000 0.00000 -0.14570 0.00000 + 22 5PY 0.00000 0.00000 -0.14570 0.00000 0.00000 + 23 5PZ 0.00000 -0.19208 0.00000 0.00000 -0.41330 + 24 6D 0 0.00000 -0.02770 0.00000 0.00000 -0.00262 + 25 6D+1 0.00222 0.00000 0.00000 0.02672 0.00000 + 26 6D-1 0.00000 0.00000 0.02672 0.00000 0.00000 + 27 6D+2 0.00000 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H -0.029097 0.410314 0.006794 -0.005245 -0.005245 0.646171 + 7 H -0.029097 0.410314 -0.005245 -0.005245 0.006794 -0.027215 + 8 H -0.029097 0.410314 -0.005245 0.006794 -0.005245 -0.027215 + 7 8 + 1 C -0.029097 -0.029097 + 2 C 0.410314 0.410314 + 3 H -0.005245 -0.005245 + 4 H -0.005245 0.006794 + 5 H 0.006794 -0.005245 + 6 H -0.027215 -0.027215 + 7 H 0.646171 -0.027215 + 8 H -0.027215 0.646171 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.092216 0.000000 + 2 C -0.092216 0.000000 + 3 H 0.030739 0.000000 + 4 H 0.030739 0.000000 + 5 H 0.030739 0.000000 + 6 H 0.030739 0.000000 + 7 H 0.030739 0.000000 + 8 H 0.030739 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 110.1839 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9290 YY= -14.9290 ZZ= -15.6034 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.2248 YY= 0.2248 ZZ= -0.4496 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -29.2479 YYYY= -29.2479 ZZZZ= -94.6795 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2699 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.7493 XXZZ= -19.6303 YYZZ= -19.6303 + XXYZ= -1.2699 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.214222410300D+01 E-N=-2.679078266667D+02 KE= 7.907514686800D+01 + Symmetry AG KE= 3.901641256076D+01 + Symmetry BG KE= 2.025801368248D+00 + Symmetry AU KE= 1.757642513969D+00 + Symmetry BU KE= 3.627529042502D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.220238 16.024516 + 2 (A2U)--O -11.219657 16.029672 + 3 (A1G)--O -1.015997 1.278569 + 4 (A2U)--O -0.840645 1.229152 + 5 (EU)--O -0.593532 0.878821 + 6 (EU)--O -0.593532 0.878821 + 7 (A1G)--O -0.508284 1.192221 + 8 (EG)--O -0.484453 1.012901 + 9 (EG)--O -0.484453 1.012901 + 10 (A1G)--V 0.186378 0.585029 + 11 (A2U)--V 0.234986 0.712469 + 12 (EU)--V 0.254871 0.579855 + 13 (EU)--V 0.254871 0.579855 + 14 (EG)--V 0.285635 0.575227 + 15 (EG)--V 0.285635 0.575227 + 16 (A2U)--V 0.397503 1.013654 + 17 (EU)--V 0.590416 1.216330 + 18 (EU)--V 0.590416 1.216330 + 19 (A1G)--V 0.609212 1.287519 + 20 (EG)--V 0.691752 1.219698 + 21 (EG)--V 0.691752 1.219698 + 22 (A2U)--V 0.843751 2.502553 + 23 (EU)--V 0.891223 2.021793 + 24 (EU)--V 0.891223 2.021793 + 25 (EG)--V 0.893543 2.160213 + 26 (EG)--V 0.893543 2.160213 + 27 (A1G)--V 0.915049 2.181937 + 28 (A2U)--V 0.954250 2.249901 + 29 (EU)--V 1.126330 1.652760 + 30 (EU)--V 1.126330 1.652760 + 31 (A1G)--V 1.226684 1.900891 + 32 (EG)--V 1.460874 1.911006 + 33 (EG)--V 1.460874 1.911006 + 34 (A2U)--V 1.559934 2.148964 + 35 (A1U)--V 1.692286 2.041444 + 36 (A2G)--V 1.700950 2.049702 + 37 (A1G)--V 1.875170 2.658100 + 38 (EG)--V 1.880638 2.453770 + 39 (EG)--V 1.880638 2.453770 + 40 (EU)--V 1.928490 2.393507 + 41 (EU)--V 1.928490 2.393507 + 42 (EU)--V 1.949607 2.425201 + 43 (EU)--V 1.949607 2.425201 + 44 (A2U)--V 1.958648 2.874324 + 45 (EG)--V 2.084211 2.571191 + 46 (EG)--V 2.084211 2.571191 + 47 (A2U)--V 2.325358 3.125054 + 48 (A1G)--V 2.330687 2.810443 + 49 (EU)--V 2.444949 3.070522 + 50 (EU)--V 2.444949 3.070522 + 51 (EG)--V 2.544872 3.466394 + 52 (EG)--V 2.544872 3.466394 + 53 (A2U)--V 2.751401 4.187966 + 54 (A1G)--V 2.764856 4.130216 + 55 (EG)--V 2.877701 3.992895 + 56 (EG)--V 2.877701 3.992895 + 57 (EU)--V 2.941880 4.518475 + 58 (EU)--V 2.941880 4.518475 + Total kinetic energy from orbitals= 7.907514686800D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H6\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.53003633\H,1,1 + .09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H,1,1.09 + 484731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,180.,0\H + ,2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.3741399,6,-1 + 20.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2349063\MP2=-79.537 + 2367\MP3=-79.5695698\PUHF=-79.2349063\PMP2-0=-79.5372367\MP4SDQ=-79.57 + 37416\CCSD=-79.5743165\CCSD(T)=-79.5826273\RMSD=6.730e-09\PG=D03D [C3( + C1.C1),3SGD(H2)]\\@ + + + NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. + + --DICKENS + Job cpu time: 0 days 0 hours 1 minutes 21.5 seconds. + File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:46:37 2019. diff --git a/G09/Molecules/VDZ/C2H6.xyz b/G09/Molecules/VDZ/C2H6.xyz new file mode 100644 index 0000000..b89f27b --- /dev/null +++ b/G09/Molecules/VDZ/C2H6.xyz @@ -0,0 +1,13 @@ +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/G09/Molecules/VDZ/CH.inp b/G09/Molecules/VDZ/CH.inp new file mode 100644 index 0000000..183ee7e --- /dev/null +++ b/G09/Molecules/VDZ/CH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/G09/Molecules/VDZ/CH.out b/G09/Molecules/VDZ/CH.out new file mode 100644 index 0000000..4fda20c --- /dev/null +++ b/G09/Molecules/VDZ/CH.out @@ -0,0 +1,939 @@ + Entering Gaussian System, Link 0=g09 + Input=CH.inp + Output=CH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39841.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39842. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:46:37 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 RCH + Variables: + RCH 1.13063 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 1 + AtmWgt= 12.0000000 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.130626 + --------------------------------------------------------------------- + Stoichiometry CH(2) + Framework group C*V[C*(HC)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.161518 + 2 1 0 0.000000 0.000000 -0.969108 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703 + Leave Link 202 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.305224793630 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.305224793630 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.305224793630 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.305224793630 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.305224793630 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.831348761781 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.831348761781 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.831348761781 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 4 alpha electrons 3 beta electrons + nuclear repulsion energy 2.8082347012 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 7.81D-02 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.2079523762217 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) + Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + Leave Link 401 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868738. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.2633207029640 + DIIS: error= 3.01D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.2633207029640 IErMin= 1 ErrMin= 3.01D-02 + ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02 + IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.170 Goal= None Shift= 0.000 + GapD= 0.170 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.08D-03 MaxDP=3.17D-02 OVMax= 2.63D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.2658000463085 Delta-E= -0.002479343344 Rises=F Damp=T + DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.2658000463085 IErMin= 2 ErrMin= 1.64D-02 + ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 1.23D-02 + IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 + Coeff-Com: -0.108D+01 0.208D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.904D+00 0.190D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.96D-03 MaxDP=1.77D-02 DE=-2.48D-03 OVMax= 1.39D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.2686545404905 Delta-E= -0.002854494182 Rises=F Damp=F + DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.2686545404905 IErMin= 3 ErrMin= 1.05D-03 + ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 3.51D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 + Coeff-Com: -0.150D+00 0.253D+00 0.897D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.149D+00 0.250D+00 0.898D+00 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.69D-04 MaxDP=2.87D-03 DE=-2.85D-03 OVMax= 2.92D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -38.2686867724748 Delta-E= -0.000032231984 Rises=F Damp=F + DIIS: error= 2.58D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.2686867724748 IErMin= 4 ErrMin= 2.58D-04 + ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.18D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 + Coeff-Com: 0.731D-01-0.135D+00-0.246D+00 0.131D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.729D-01-0.135D+00-0.245D+00 0.131D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.32D-04 MaxDP=9.07D-04 DE=-3.22D-05 OVMax= 1.22D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.2686897985073 Delta-E= -0.000003026033 Rises=F Damp=F + DIIS: error= 7.87D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.2686897985073 IErMin= 5 ErrMin= 7.87D-05 + ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 1.25D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00 + Coeff: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.12D-05 MaxDP=1.48D-04 DE=-3.03D-06 OVMax= 1.67D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -38.2686898898865 Delta-E= -0.000000091379 Rises=F Damp=F + DIIS: error= 2.54D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.2686898898865 IErMin= 6 ErrMin= 2.54D-05 + ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 6.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01 + Coeff: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=9.46D-05 DE=-9.14D-08 OVMax= 8.80D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -38.2686899030431 Delta-E= -0.000000013157 Rises=F Damp=F + DIIS: error= 1.67D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.2686899030431 IErMin= 7 ErrMin= 1.67D-06 + ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 6.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00 + Coeff-Com: 0.130D+01 + Coeff: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00 + Coeff: 0.130D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.17D-06 MaxDP=1.07D-05 DE=-1.32D-08 OVMax= 6.50D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -38.2686899031317 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 1.25D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.2686899031317 IErMin= 8 ErrMin= 1.25D-07 + ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 4.69D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01 + Coeff-Com: -0.239D+00 0.119D+01 + Coeff: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01 + Coeff: -0.239D+00 0.119D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=4.51D-08 MaxDP=3.70D-07 DE=-8.86D-11 OVMax= 3.21D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -38.2686899031322 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.46D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.2686899031322 IErMin= 9 ErrMin= 1.46D-08 + ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 3.26D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02 + Coeff-Com: 0.340D-01-0.272D+00 0.124D+01 + Coeff: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02 + Coeff: 0.340D-01-0.272D+00 0.124D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=8.30D-09 MaxDP=4.43D-08 DE=-4.26D-13 OVMax= 6.04D-08 + + SCF Done: E(ROHF) = -38.2686899031 A.U. after 9 cycles + NFock= 9 Conv=0.83D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.823088553604D+01 PE=-9.479850090294D+01 EE= 1.549069076256D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.25D-04 + Largest core mixing into a valence orbital is 3.83D-05 + Largest valence mixing into a core orbital is 1.61D-04 + Largest core mixing into a valence orbital is 5.75D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 4 NBE= 3 NFC= 1 NFV= 0 + NROrb= 18 NOA= 3 NOB= 2 NVA= 15 NVB= 16 + Singles contribution to E2= -0.2511834218D-02 + Leave Link 801 at Mon Mar 25 23:46:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 3 LenV= 33383986 + LASXX= 1930 LTotXX= 1930 LenRXX= 1930 + LTotAB= 2496 MaxLAS= 11340 LenRXY= 11340 + NonZer= 12636 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 734166 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33383986 + LASXX= 1396 LTotXX= 1396 LenRXX= 7560 + LTotAB= 1251 MaxLAS= 7560 LenRXY= 1251 + NonZer= 8424 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729707 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3384812786D-02 E2= -0.9159144582D-02 + alpha-beta T2 = 0.2716232471D-01 E2= -0.6942699736D-01 + beta-beta T2 = 0.8825192226D-03 E2= -0.2405493941D-02 + ANorm= 0.1016273435D+01 + E2 = -0.8350347010D-01 EUMP2 = -0.38352193373231D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.38268689903D+02 E(PMP2)= -0.38352193373D+02 + Leave Link 804 at Mon Mar 25 23:46:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + MP4(R+Q)= 0.20549040D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1389007D-02 conv= 1.00D-05. + RLE energy= -0.0820112097 + E3= -0.19031440D-01 EROMP3= -0.38371224814D+02 + E4(SDQ)= -0.44303053D-02 ROMP4(SDQ)= -0.38375655119D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.81982577E-01 E(Corr)= -38.350672480 + NORM(A)= 0.10156150D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.3744487D-01 conv= 1.00D-05. + RLE energy= -0.0836527388 + DE(Corr)= -0.10065575 E(CORR)= -38.369345652 Delta=-1.87D-02 + NORM(A)= 0.10163145D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.2977907D-01 conv= 1.00D-05. + RLE energy= -0.0883276894 + DE(Corr)= -0.10110512 E(CORR)= -38.369795022 Delta=-4.49D-04 + NORM(A)= 0.10186756D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.0672213D-01 conv= 1.00D-05. + RLE energy= -0.1062995455 + DE(Corr)= -0.10261932 E(CORR)= -38.371309227 Delta=-1.51D-03 + NORM(A)= 0.10309114D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.6063613D-02 conv= 1.00D-05. + RLE energy= -0.1084381716 + DE(Corr)= -0.10838719 E(CORR)= -38.377077095 Delta=-5.77D-03 + NORM(A)= 0.10328072D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.0083213D-03 conv= 1.00D-05. + RLE energy= -0.1093313516 + DE(Corr)= -0.10905332 E(CORR)= -38.377743221 Delta=-6.66D-04 + NORM(A)= 0.10336733D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 7.0080006D-04 conv= 1.00D-05. + RLE energy= -0.1093547861 + DE(Corr)= -0.10934478 E(CORR)= -38.378034684 Delta=-2.91D-04 + NORM(A)= 0.10337083D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.8628068D-04 conv= 1.00D-05. + RLE energy= -0.1093508983 + DE(Corr)= -0.10935122 E(CORR)= -38.378041120 Delta=-6.44D-06 + NORM(A)= 0.10337084D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 4.6606079D-05 conv= 1.00D-05. + RLE energy= -0.1093508315 + DE(Corr)= -0.10935073 E(CORR)= -38.378040636 Delta= 4.84D-07 + NORM(A)= 0.10337091D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.2721677D-05 conv= 1.00D-05. + RLE energy= -0.1093507758 + DE(Corr)= -0.10935080 E(CORR)= -38.378040702 Delta=-6.62D-08 + NORM(A)= 0.10337092D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.2539808D-06 conv= 1.00D-05. + RLE energy= -0.1093507560 + DE(Corr)= -0.10935078 E(CORR)= -38.378040681 Delta= 2.09D-08 + NORM(A)= 0.10337092D+01 + CI/CC converged in 11 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.25D-06 Conv= 1.00D-05 + Largest amplitude= 9.95D-02 + Time for triples= 0.84 seconds. + T4(CCSD)= -0.18692116D-02 + T5(CCSD)= -0.19561498D-05 + CCSD(T)= -0.38379911849D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:46:44 2019, MaxMem= 33554432 cpu: 2.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (?A) + Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055 + Alpha virt. eigenvalues -- 0.04889 0.20695 0.63590 0.64600 0.72563 + Alpha virt. eigenvalues -- 0.74476 0.92165 1.21082 1.23526 1.37085 + Alpha virt. eigenvalues -- 1.37117 1.82447 1.99329 1.99480 2.64071 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O V + Eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055 0.04889 + 1 1 C 1S 0.99767 -0.18239 -0.10570 0.00000 0.00000 + 2 2S 0.01492 0.40712 0.23475 0.00000 0.00000 + 3 3S -0.00432 0.37243 0.45730 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.45233 + 5 4PY 0.00000 0.00000 0.00000 0.64993 0.00000 + 6 4PZ -0.00273 -0.14987 0.45424 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.67740 + 8 5PY 0.00000 0.00000 0.00000 0.48238 0.00000 + 9 5PZ 0.00109 -0.03867 0.27498 0.00000 0.00000 + 10 6D 0 0.00122 0.01576 -0.03754 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02486 + 12 6D-1 0.00000 0.00000 0.00000 -0.02771 0.00000 + 13 6D+2 -0.00037 -0.00214 -0.00036 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00130 0.31631 -0.29972 0.00000 0.00000 + 16 2S 0.00159 0.06120 -0.15907 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.01779 + 18 3PY 0.00000 0.00000 0.00000 0.01981 0.00000 + 19 3PZ -0.00130 0.03386 -0.00860 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.20695 0.63590 0.64600 0.72563 0.74476 + 1 1 C 1S 0.07982 0.04972 0.00000 0.00000 -0.01265 + 2 2S -0.09874 -0.05026 0.00000 0.00000 0.64846 + 3 3S -1.34412 -0.43817 0.00000 0.00000 -0.40806 + 4 4PX 0.00000 0.00000 0.00000 1.08287 0.00000 + 5 4PY 0.00000 0.00000 -0.97877 0.00000 0.00000 + 6 4PZ 0.27415 -0.32125 0.00000 0.00000 0.82561 + 7 5PX 0.00000 0.00000 0.00000 -0.97522 0.00000 + 8 5PY 0.00000 0.00000 1.08427 0.00000 0.00000 + 9 5PZ 0.94954 1.19892 0.00000 0.00000 -0.73430 + 10 6D 0 -0.03896 0.15724 0.00000 0.00000 0.19587 + 11 6D+1 0.00000 0.00000 0.00000 -0.01096 0.00000 + 12 6D-1 0.00000 0.00000 0.00504 0.00000 0.00000 + 13 6D+2 0.00121 0.00481 0.00000 0.00000 0.00168 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.02238 1.00301 0.00000 0.00000 0.53833 + 16 2S 2.09507 -0.03741 0.00000 0.00000 -0.66861 + 17 3PX 0.00000 0.00000 0.00000 0.05277 0.00000 + 18 3PY 0.00000 0.00000 -0.04153 0.00000 0.00000 + 19 3PZ 0.02844 -0.03248 0.00000 0.00000 -0.18788 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.92165 1.21082 1.23526 1.37085 1.37117 + 1 1 C 1S 0.01134 0.00000 0.00000 0.00000 -0.00034 + 2 2S -1.63251 0.00000 0.00000 0.00000 0.00930 + 3 3S 2.79151 0.00000 0.00000 0.00000 -0.01444 + 4 4PX 0.00000 0.00000 0.10530 0.00000 0.00000 + 5 4PY 0.00000 0.09624 0.00000 0.00000 0.00000 + 6 4PZ 0.33744 0.00000 0.00000 0.00000 -0.00026 + 7 5PX 0.00000 0.00000 0.09759 0.00000 0.00000 + 8 5PY 0.00000 0.10186 0.00000 0.00000 0.00000 + 9 5PZ -1.14954 0.00000 0.00000 0.00000 0.00298 + 10 6D 0 0.12387 0.00000 0.00000 0.00000 -0.00397 + 11 6D+1 0.00000 0.00000 0.69138 0.00000 0.00000 + 12 6D-1 0.00000 0.69206 0.00000 0.00000 0.00000 + 13 6D+2 0.00620 0.00000 0.00000 0.00000 0.99996 + 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 15 2 H 1S 0.13792 0.00000 0.00000 0.00000 -0.00310 + 16 2S -1.79349 0.00000 0.00000 0.00000 0.01164 + 17 3PX 0.00000 0.00000 -0.49815 0.00000 0.00000 + 18 3PY 0.00000 -0.49791 0.00000 0.00000 0.00000 + 19 3PZ -0.26241 0.00000 0.00000 0.00000 0.00545 + 16 17 18 19 + V V V V + Eigenvalues -- 1.82447 1.99329 1.99480 2.64071 + 1 1 C 1S -0.02403 0.00000 0.00000 0.05648 + 2 2S -0.41230 0.00000 0.00000 -0.48850 + 3 3S 0.65430 0.00000 0.00000 -1.27934 + 4 4PX 0.00000 -0.10297 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.09612 0.00000 + 6 4PZ 0.18998 0.00000 0.00000 1.04759 + 7 5PX 0.00000 -0.22869 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.23031 0.00000 + 9 5PZ -0.59092 0.00000 0.00000 0.78989 + 10 6D 0 0.96270 0.00000 0.00000 -1.14463 + 11 6D+1 0.00000 0.87263 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.87206 0.00000 + 13 6D+2 -0.00016 0.00000 0.00000 -0.00203 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.83706 0.00000 0.00000 1.50839 + 16 2S -0.05181 0.00000 0.00000 0.82516 + 17 3PX 0.00000 1.04871 0.00000 0.00000 + 18 3PY 0.00000 0.00000 1.04929 0.00000 + 19 3PZ 0.41006 0.00000 0.00000 1.59731 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03978 + 2 2S -0.08419 0.22108 + 3 3S -0.12058 0.25891 0.34784 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241 + 6 4PZ -0.02340 0.04558 0.15192 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31351 + 9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000 + 10 6D 0 0.00231 -0.00238 -0.01130 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01801 + 13 6D+2 0.00006 -0.00096 -0.00096 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000 + 16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.01287 + 19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.22880 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.23269 + 9 5PZ 0.13070 0.00000 0.00000 0.07711 + 10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01337 0.00000 0.00000 + 13 6D+2 0.00016 0.00000 0.00000 -0.00002 -0.00002 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624 + 16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00955 0.00000 0.00000 + 19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00077 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989 + 16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329 + 16 17 18 19 + 16 2S 0.02905 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00039 + 19 3PZ 0.00344 0.00000 0.00000 0.00122 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03978 + 2 2S -0.08419 0.22108 + 3 3S -0.12058 0.25891 0.34784 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.02340 0.04558 0.15192 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000 + 10 6D 0 0.00231 -0.00238 -0.01130 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00006 -0.00096 -0.00096 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000 + 16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.22880 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.13070 0.00000 0.00000 0.07711 + 10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00016 0.00000 0.00000 -0.00002 -0.00002 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624 + 16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989 + 16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329 + 16 17 18 19 + 16 2S 0.02905 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00344 0.00000 0.00000 0.00122 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.07957 + 2 2S -0.03471 0.44215 + 3 3S -0.04331 0.41447 0.69569 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.16640 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00251 0.03651 -0.01700 0.00000 0.00000 + 16 2S 0.00125 -0.01137 -0.07189 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00257 + 19 3PZ -0.00111 0.00898 0.00422 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.45760 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.23269 + 9 5PZ 0.13874 0.00000 0.00000 0.15422 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00332 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.13680 0.00000 0.00000 0.10663 0.01287 + 16 2S 0.03421 0.00000 0.00000 0.04980 0.00114 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00268 0.00000 0.00000 + 19 3PZ 0.00737 0.00000 0.00000 0.00030 0.00036 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00077 + 13 6D+2 0.00000 0.00000 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37977 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09181 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00023 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.05810 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00039 + 19 3PZ 0.00000 0.00000 0.00000 0.00244 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99918 0.99959 0.99959 0.00000 + 2 2S 0.85604 0.42802 0.42802 0.00000 + 3 3S 0.98217 0.49109 0.49109 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.59137 0.59137 0.00000 0.59137 + 6 4PZ 0.77472 0.38736 0.38736 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.40176 0.40176 0.00000 0.40176 + 9 5PZ 0.44969 0.22484 0.22484 0.00000 + 10 6D 0 0.01768 0.00884 0.00884 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00100 0.00100 0.00000 0.00100 + 13 6D+2 0.00001 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.74489 0.37244 0.37244 0.00000 + 16 2S 0.15305 0.07653 0.07653 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00587 0.00587 0.00000 0.00587 + 19 3PZ 0.02256 0.01128 0.01128 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 5.771602 0.302029 + 2 H 0.302029 0.624340 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.988662 0.005473 + 2 H 0.005473 0.000392 + Mulliken charges and spin densities: + 1 2 + 1 C -0.073631 0.994135 + 2 H 0.073631 0.005865 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 19.2827 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.5940 Tot= 1.5940 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.4906 YY= -7.5259 ZZ= -7.6564 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4004 YY= -0.6349 ZZ= -0.7654 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9992 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4597 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.7457 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8865 YYYY= -8.7212 ZZZZ= -14.4960 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.2679 XXZZ= -3.4031 YYZZ= -4.0921 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.808234701212D+00 E-N=-9.479850087553D+01 KE= 3.823088553604D+01 + Symmetry A1 KE= 3.702063835761D+01 + Symmetry A2 KE= 5.606196710394D-37 + Symmetry B1 KE= 9.075400226448D-33 + Symmetry B2 KE= 1.210247178430D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -11.325631 16.049874 + 2 O -0.867819 1.293719 + 3 O -0.469346 1.166727 + 4 O -0.410551 1.210247 + 5 V 0.048886 0.820310 + 6 V 0.206946 0.636115 + 7 V 0.635899 1.222255 + 8 V 0.646001 1.831558 + 9 V 0.725630 2.217725 + 10 V 0.744759 2.040403 + 11 V 0.921647 2.055898 + 12 V 1.210825 1.754288 + 13 V 1.235263 1.756121 + 14 V 1.370854 1.925000 + 15 V 1.371172 1.924997 + 16 V 1.824471 2.446343 + 17 V 1.993289 2.430714 + 18 V 1.994797 2.428778 + 19 V 2.640713 4.045635 + Total kinetic energy from orbitals= 3.944113271447D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.615022 1.227226 -0.612204 + 2 Atom -0.066532 -0.000985 0.067518 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6150 -82.530 -29.449 -27.529 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.6122 -82.152 -29.314 -27.403 0.0000 0.0000 1.0000 + Bcc 1.2272 164.682 58.763 54.932 0.0000 1.0000 0.0000 + + Baa -0.0665 -35.498 -12.667 -11.841 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.0000 1.0000 0.0000 + Bcc 0.0675 36.024 12.854 12.016 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1(2)\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.13062603\\V + ersion=ES64L-G09RevD.01\HF=-38.2686899\MP2=-38.3521934\MP3=-38.3712248 + \PUHF=-38.2686899\PMP2-0=-38.3521934\MP4SDQ=-38.3756551\CCSD=-38.37804 + 07\CCSD(T)=-38.3799118\RMSD=8.305e-09\PG=C*V [C*(H1C1)]\\@ + + + WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. + -- HISTORY OF CHINESE WRITING + + TAI T'UNG, 13TH CENTURY + Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:46:45 2019. diff --git a/G09/Molecules/VDZ/CH.xyz b/G09/Molecules/VDZ/CH.xyz new file mode 100644 index 0000000..b3509f2 --- /dev/null +++ b/G09/Molecules/VDZ/CH.xyz @@ -0,0 +1,5 @@ +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/G09/Molecules/VDZ/CH2_1A1.inp b/G09/Molecules/VDZ/CH2_1A1.inp new file mode 100644 index 0000000..6499fe8 --- /dev/null +++ b/G09/Molecules/VDZ/CH2_1A1.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/G09/Molecules/VDZ/CH2_1A1.out b/G09/Molecules/VDZ/CH2_1A1.out new file mode 100644 index 0000000..684e4d8 --- /dev/null +++ b/G09/Molecules/VDZ/CH2_1A1.out @@ -0,0 +1,1128 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_1A1.inp + Output=CH2_1A1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39843.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39844. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:46:45 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 CH + H 1 CH 2 HCH + Variables: + CH 1.11793 + HCH 99.85526 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.117929 + 3 1 0 1.101432 0.000000 -0.191345 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.117929 0.000000 + 3 H 1.117929 1.710950 0.000000 + Stoichiometry CH2 + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.179918 + 2 1 0 0.000000 0.855475 -0.539754 + 3 1 0 0.000000 -0.855475 -0.539754 + --------------------------------------------------------------------- + Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582 + Leave Link 202 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.339995817360 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.339995817360 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.339995817360 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.616613727611 -1.019987452081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.616613727611 -1.019987452081 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.616613727611 -1.019987452081 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.616613727611 -1.019987452081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.616613727611 -1.019987452081 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.616613727611 -1.019987452081 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 4 alpha electrons 4 beta electrons + nuclear repulsion energy 5.9895466256 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 24 RedAO= T EigKep= 4.66D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + Leave Link 302 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.9077988861877 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) + (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. + IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 + LenX= 33507476 LenY= 33506410 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8604413466763 + DIIS: error= 2.93D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8604413466763 IErMin= 1 ErrMin= 2.93D-02 + ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.35D-02 + IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.489 Goal= None Shift= 0.000 + GapD= 0.489 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.93D-03 MaxDP=6.69D-02 OVMax= 6.69D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.8797457541194 Delta-E= -0.019304407443 Rises=F Damp=F + DIIS: error= 6.12D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.8797457541194 IErMin= 2 ErrMin= 6.12D-03 + ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 2.35D-02 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02 + Coeff-Com: 0.836D-01 0.916D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.785D-01 0.921D+00 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=1.67D-03 MaxDP=2.28D-02 DE=-1.93D-02 OVMax= 1.30D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.8807479081492 Delta-E= -0.001002154030 Rises=F Damp=F + DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.8807479081492 IErMin= 3 ErrMin= 1.22D-03 + ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 1.08D-03 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 + Coeff-Com: -0.185D-01 0.438D-01 0.975D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.182D-01 0.432D-01 0.975D+00 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=2.38D-04 MaxDP=2.29D-03 DE=-1.00D-03 OVMax= 2.89D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -38.8807855490532 Delta-E= -0.000037640904 Rises=F Damp=F + DIIS: error= 2.09D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.8807855490532 IErMin= 4 ErrMin= 2.09D-04 + ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-07 BMatP= 2.20D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 + Coeff-Com: 0.541D-02-0.313D-01-0.324D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.540D-02-0.312D-01-0.323D+00 0.135D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=1.04D-04 MaxDP=8.25D-04 DE=-3.76D-05 OVMax= 1.09D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.8807880727399 Delta-E= -0.000002523687 Rises=F Damp=F + DIIS: error= 3.65D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.8807880727399 IErMin= 5 ErrMin= 3.65D-05 + ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 9.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-02 0.786D-02 0.785D-01-0.412D+00 0.133D+01 + Coeff: -0.121D-02 0.786D-02 0.785D-01-0.412D+00 0.133D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=2.93D-05 MaxDP=2.58D-04 DE=-2.52D-06 OVMax= 2.52D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -38.8807881445023 Delta-E= -0.000000071762 Rises=F Damp=F + DIIS: error= 6.58D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.8807881445023 IErMin= 6 ErrMin= 6.58D-06 + ErrMax= 6.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 1.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-03-0.153D-02-0.143D-01 0.787D-01-0.341D+00 0.128D+01 + Coeff: 0.219D-03-0.153D-02-0.143D-01 0.787D-01-0.341D+00 0.128D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=5.07D-06 MaxDP=5.28D-05 DE=-7.18D-08 OVMax= 4.26D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -38.8807881464723 Delta-E= -0.000000001970 Rises=F Damp=F + DIIS: error= 1.71D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.8807881464723 IErMin= 7 ErrMin= 1.71D-06 + ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 4.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.400D-04 0.282D-03 0.257D-02-0.150D-01 0.930D-01-0.586D+00 + Coeff-Com: 0.151D+01 + Coeff: -0.400D-04 0.282D-03 0.257D-02-0.150D-01 0.930D-01-0.586D+00 + Coeff: 0.151D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=8.90D-06 DE=-1.97D-09 OVMax= 1.01D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -38.8807881465993 Delta-E= -0.000000000127 Rises=F Damp=F + DIIS: error= 1.69D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.8807881465993 IErMin= 8 ErrMin= 1.69D-07 + ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 3.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.868D-06-0.644D-05-0.374D-04 0.385D-03-0.875D-02 0.952D-01 + Coeff-Com: -0.352D+00 0.126D+01 + Coeff: 0.868D-06-0.644D-05-0.374D-04 0.385D-03-0.875D-02 0.952D-01 + Coeff: -0.352D+00 0.126D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=6.01D-08 MaxDP=7.07D-07 DE=-1.27D-10 OVMax= 8.20D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -38.8807881466006 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.28D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.8807881466006 IErMin= 9 ErrMin= 1.28D-08 + ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-15 BMatP= 4.61D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.743D-06-0.516D-05-0.508D-04 0.243D-03 0.300D-03-0.126D-01 + Coeff-Com: 0.596D-01-0.291D+00 0.124D+01 + Coeff: 0.743D-06-0.516D-05-0.508D-04 0.243D-03 0.300D-03-0.126D-01 + Coeff: 0.596D-01-0.291D+00 0.124D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=4.71D-09 MaxDP=3.30D-08 DE=-1.32D-12 OVMax= 5.04D-08 + + SCF Done: E(ROHF) = -38.8807881466 A.U. after 9 cycles + NFock= 9 Conv=0.47D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.881068707351D+01 PE=-1.022916397317D+02 EE= 1.861061788596D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.34D-04 + Largest core mixing into a valence orbital is 4.07D-05 + Largest valence mixing into a core orbital is 1.34D-04 + Largest core mixing into a valence orbital is 4.07D-05 + Range of M.O.s used for correlation: 2 24 + NBasis= 24 NAE= 4 NBE= 4 NFC= 1 NFV= 0 + NROrb= 23 NOA= 3 NOB= 3 NVA= 20 NVB= 20 + Singles contribution to E2= -0.4076271863D-16 + Leave Link 801 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 3 LenV= 33378391 + LASXX= 4256 LTotXX= 4256 LenRXX= 9392 + LTotAB= 5136 MaxLAS= 17388 LenRXY= 0 + NonZer= 13648 LenScr= 720896 LnRSAI= 17388 + LnScr1= 720896 LExtra= 0 Total= 1468572 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33378391 + LASXX= 4256 LTotXX= 4256 LenRXX= 8068 + LTotAB= 3812 MaxLAS= 17388 LenRXY= 0 + NonZer= 12324 LenScr= 720896 LnRSAI= 17388 + LnScr1= 720896 LExtra= 0 Total= 1467248 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2984475343D-02 E2= -0.8177268825D-02 + alpha-beta T2 = 0.3530601211D-01 E2= -0.9425174112D-01 + beta-beta T2 = 0.2984475343D-02 E2= -0.8177268825D-02 + ANorm= 0.1020428813D+01 + E2 = -0.1106062788D+00 EUMP2 = -0.38991394425369D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.38880788147D+02 E(PMP2)= -0.38991394425D+02 + Leave Link 804 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.22959217D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5546634D-02 conv= 1.00D-05. + RLE energy= -0.1086419102 + E3= -0.20959330D-01 EROMP3= -0.39012353756D+02 + E4(SDQ)= -0.42771941D-02 ROMP4(SDQ)= -0.39016630950D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10860639 E(Corr)= -38.989394539 + NORM(A)= 0.10196192D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.6262835D-01 conv= 1.00D-05. + RLE energy= -0.1107450253 + DE(Corr)= -0.12920295 E(CORR)= -39.009991093 Delta=-2.06D-02 + NORM(A)= 0.10204809D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.5205921D-01 conv= 1.00D-05. + RLE energy= -0.1155588998 + DE(Corr)= -0.12974602 E(CORR)= -39.010534165 Delta=-5.43D-04 + NORM(A)= 0.10228710D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.2627507D-01 conv= 1.00D-05. + RLE energy= -0.1279644168 + DE(Corr)= -0.13124652 E(CORR)= -39.012034665 Delta=-1.50D-03 + NORM(A)= 0.10312447D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.8520343D-02 conv= 1.00D-05. + RLE energy= -0.1388733971 + DE(Corr)= -0.13527159 E(CORR)= -39.016059736 Delta=-4.03D-03 + NORM(A)= 0.10415582D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.6360153D-03 conv= 1.00D-05. + RLE energy= -0.1386406566 + DE(Corr)= -0.13875801 E(CORR)= -39.019546157 Delta=-3.49D-03 + NORM(A)= 0.10414471D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.6387493D-03 conv= 1.00D-05. + RLE energy= -0.1387186829 + DE(Corr)= -0.13867859 E(CORR)= -39.019466735 Delta= 7.94D-05 + NORM(A)= 0.10416724D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.0336022D-04 conv= 1.00D-05. + RLE energy= -0.1387252808 + DE(Corr)= -0.13871689 E(CORR)= -39.019505038 Delta=-3.83D-05 + NORM(A)= 0.10417008D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.0519786D-04 conv= 1.00D-05. + RLE energy= -0.1387207639 + DE(Corr)= -0.13872296 E(CORR)= -39.019511104 Delta=-6.07D-06 + NORM(A)= 0.10416907D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.8766877D-05 conv= 1.00D-05. + RLE energy= -0.1387199163 + DE(Corr)= -0.13872045 E(CORR)= -39.019508596 Delta= 2.51D-06 + NORM(A)= 0.10416890D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.5345141D-05 conv= 1.00D-05. + RLE energy= -0.1387201045 + DE(Corr)= -0.13872003 E(CORR)= -39.019508177 Delta= 4.19D-07 + NORM(A)= 0.10416898D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.0108953D-06 conv= 1.00D-05. + RLE energy= -0.1387202235 + DE(Corr)= -0.13872014 E(CORR)= -39.019508288 Delta=-1.11D-07 + NORM(A)= 0.10416903D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.8863228D-06 conv= 1.00D-05. + RLE energy= -0.1387202931 + DE(Corr)= -0.13872025 E(CORR)= -39.019508396 Delta=-1.09D-07 + NORM(A)= 0.10416904D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.5359517D-07 conv= 1.00D-05. + RLE energy= -0.1387202964 + DE(Corr)= -0.13872030 E(CORR)= -39.019508443 Delta=-4.67D-08 + NORM(A)= 0.10416904D+01 + CI/CC converged in 14 iterations to DelEn=-4.67D-08 Conv= 1.00D-07 ErrA1= 5.54D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 4 4 5 5 -0.136127D+00 + Largest amplitude= 1.36D-01 + Time for triples= 1.63 seconds. + T4(CCSD)= -0.29440140D-02 + T5(CCSD)= 0.23593423D-04 + CCSD(T)= -0.39022428864D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) + (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.29613 -0.88772 -0.55232 -0.39369 + Alpha virt. eigenvalues -- 0.06236 0.19439 0.25925 0.58312 0.69688 + Alpha virt. eigenvalues -- 0.73767 0.78727 0.85894 1.00758 1.19050 + Alpha virt. eigenvalues -- 1.21700 1.28296 1.74329 1.77009 1.92729 + Alpha virt. eigenvalues -- 1.99579 2.02931 2.29434 2.63470 2.73756 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V + Eigenvalues -- -11.29613 -0.88772 -0.55232 -0.39369 0.06236 + 1 1 C 1S 0.99751 -0.18124 0.00000 -0.09443 0.00000 + 2 2S 0.01625 0.38885 0.00000 0.21429 0.00000 + 3 3S -0.00509 0.31132 0.00000 0.42097 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.43792 + 5 4PY 0.00000 0.00000 0.43689 0.00000 0.00000 + 6 4PZ -0.00305 -0.12605 0.00000 0.49461 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.68503 + 8 5PY 0.00000 0.00000 0.18828 0.00000 0.00000 + 9 5PZ 0.00139 -0.02197 0.00000 0.37160 0.00000 + 10 6D 0 0.00059 0.00773 0.00000 -0.03100 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03021 + 12 6D-1 0.00000 0.00000 -0.04709 0.00000 0.00000 + 13 6D+2 -0.00106 -0.00715 0.00000 0.00989 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00080 0.24374 0.32113 -0.15628 0.00000 + 16 2S 0.00133 0.03914 0.14758 -0.07328 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.01626 + 18 3PY 0.00083 -0.02545 -0.00847 0.01119 0.00000 + 19 3PZ -0.00061 0.01550 0.01689 0.00833 0.00000 + 20 3 H 1S -0.00080 0.24374 -0.32113 -0.15628 0.00000 + 21 2S 0.00133 0.03914 -0.14758 -0.07328 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.01626 + 23 3PY -0.00083 0.02545 -0.00847 -0.01119 0.00000 + 24 3PZ -0.00061 0.01550 -0.01689 0.00833 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 0.19439 0.25925 0.58312 0.69688 0.73767 + 1 1 C 1S -0.10180 0.00000 0.00000 0.06064 0.00000 + 2 2S 0.08162 0.00000 0.00000 -0.23579 0.00000 + 3 3S 1.80956 0.00000 0.00000 -0.54637 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 1.08085 + 5 4PY 0.00000 -0.34580 -0.24413 0.00000 0.00000 + 6 4PZ -0.20515 0.00000 0.00000 -0.76768 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.98109 + 8 5PY 0.00000 -1.24082 1.07541 0.00000 0.00000 + 9 5PZ -0.77954 0.00000 0.00000 1.39309 0.00000 + 10 6D 0 0.02015 0.00000 0.00000 0.00176 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01157 + 12 6D-1 0.00000 0.04379 0.13135 0.00000 0.00000 + 13 6D+2 -0.02140 0.00000 0.00000 -0.06649 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.01304 0.04091 -0.69018 0.43604 0.00000 + 16 2S -1.36284 1.73860 0.20147 0.22796 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.05676 + 18 3PY 0.01687 -0.02143 -0.00207 -0.02745 0.00000 + 19 3PZ -0.00996 0.01103 0.02631 0.01411 0.00000 + 20 3 H 1S -0.01304 -0.04091 0.69018 0.43604 0.00000 + 21 2S -1.36284 -1.73860 -0.20147 0.22796 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.05676 + 23 3PY -0.01687 -0.02143 -0.00207 0.02745 0.00000 + 24 3PZ -0.00996 -0.01103 -0.02631 0.01411 0.00000 + 11 12 13 14 15 + (A1)--V (B2)--V (A1)--V (A1)--V (A2)--V + Eigenvalues -- 0.78727 0.85894 1.00758 1.19050 1.21700 + 1 1 C 1S 0.04394 0.00000 -0.01024 -0.01525 0.00000 + 2 2S 0.07020 0.00000 -1.79308 -0.28861 0.00000 + 3 3S -0.06245 0.00000 3.51263 0.65358 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.88596 0.00000 0.00000 0.00000 + 6 4PZ 0.53879 0.00000 0.12415 -0.13598 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.61423 0.00000 0.00000 0.00000 + 9 5PZ -0.19403 0.00000 -0.94881 -0.35862 0.00000 + 10 6D 0 0.01673 0.00000 0.03796 -0.61228 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.30141 0.00000 0.00000 0.00000 + 13 6D+2 -0.28015 0.00000 0.03870 -0.04486 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.65353 + 15 2 H 1S 0.71320 0.32127 -0.09465 -0.19074 0.00000 + 16 2S -0.47885 -1.42690 -1.17189 -0.14884 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.36417 + 18 3PY 0.19397 0.14224 0.10019 0.22130 0.00000 + 19 3PZ -0.03356 -0.18473 -0.15559 0.28288 0.00000 + 20 3 H 1S 0.71320 -0.32127 -0.09465 -0.19074 0.00000 + 21 2S -0.47885 1.42690 -1.17189 -0.14884 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.36417 + 23 3PY -0.19397 0.14224 -0.10019 -0.22130 0.00000 + 24 3PZ -0.03356 0.18473 -0.15559 0.28288 0.00000 + 16 17 18 19 20 + (B1)--V (A1)--V (B2)--V (B2)--V (A2)--V + Eigenvalues -- 1.28296 1.74329 1.77009 1.92729 1.99579 + 1 1 C 1S 0.00000 -0.04756 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.64642 0.00000 0.00000 0.00000 + 3 3S 0.00000 1.43315 0.00000 0.00000 0.00000 + 4 4PX 0.14082 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.11407 0.23750 0.00000 + 6 4PZ 0.00000 0.07132 0.00000 0.00000 0.00000 + 7 5PX 0.12383 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.36163 -0.47848 0.00000 + 9 5PZ 0.00000 -0.70384 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.24942 0.00000 0.00000 0.00000 + 11 6D+1 0.74284 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.17266 0.87865 0.00000 + 13 6D+2 0.00000 -0.97703 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00887 0.00000 0.00000 + 13 6D+2 0.00580 0.00000 0.00000 0.00383 -0.00036 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.10802 0.00000 0.06046 -0.06343 0.00673 + 16 2S -0.04118 0.00000 0.02779 -0.02809 0.00258 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00874 0.00000 -0.00159 0.00472 -0.00054 + 19 3PZ 0.00217 0.00000 0.00318 0.00276 -0.00014 + 20 3 H 1S -0.10802 0.00000 -0.06046 -0.06343 0.00673 + 21 2S -0.04118 0.00000 -0.02779 -0.02809 0.00258 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00874 0.00000 -0.00159 -0.00472 0.00054 + 24 3PZ 0.00217 0.00000 -0.00318 0.00276 -0.00014 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00222 + 13 6D+2 0.00000 0.00000 0.00015 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.01512 -0.00329 0.00000 0.18696 + 16 2S 0.00000 -0.00695 -0.00101 0.00000 0.06838 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00040 0.00029 0.00000 -0.01067 + 19 3PZ 0.00000 -0.00080 -0.00003 0.00000 0.00790 + 20 3 H 1S 0.00000 0.01512 -0.00329 0.00000 -0.01929 + 21 2S 0.00000 0.00695 -0.00101 0.00000 -0.02640 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00040 -0.00029 0.00000 0.00523 + 24 3PZ 0.00000 0.00080 -0.00003 0.00000 -0.00295 + 16 17 18 19 20 + 16 2S 0.02868 + 17 3PX 0.00000 0.00000 + 18 3PY -0.00307 0.00000 0.00085 + 19 3PZ 0.00249 0.00000 -0.00044 0.00060 + 20 3 H 1S -0.02640 0.00000 -0.00523 -0.00295 0.18696 + 21 2S -0.01488 0.00000 -0.00057 -0.00250 0.06838 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00057 0.00000 -0.00070 0.00016 0.01067 + 24 3PZ -0.00250 0.00000 -0.00016 0.00002 0.00790 + 21 22 23 24 + 21 2S 0.02868 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00307 0.00000 0.00085 + 24 3PZ 0.00249 0.00000 0.00044 0.00060 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03680 + 2 2S -0.07450 0.19739 + 3 3S -0.10125 0.21118 0.27417 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19087 + 6 4PZ -0.02691 0.05692 0.16899 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08226 + 9 5PZ -0.02973 0.07111 0.14958 0.00000 0.00000 + 10 6D 0 0.00212 -0.00363 -0.01065 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02057 + 13 6D+2 -0.00070 -0.00068 0.00194 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03021 0.06127 0.01009 0.00000 0.14030 + 16 2S 0.00116 -0.00046 -0.01867 0.00000 0.06448 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00438 -0.00749 -0.00322 0.00000 -0.00370 + 19 3PZ -0.00421 0.00780 0.00834 0.00000 0.00738 + 20 3 H 1S -0.03021 0.06127 0.01009 0.00000 -0.14030 + 21 2S 0.00116 -0.00046 -0.01867 0.00000 -0.06448 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00438 0.00749 0.00322 0.00000 -0.00370 + 24 3PZ -0.00421 0.00780 0.00834 0.00000 -0.00738 + 6 7 8 9 10 + 6 4PZ 0.26054 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.03545 + 9 5PZ 0.18656 0.00000 0.00000 0.13857 + 10 6D 0 -0.01631 0.00000 0.00000 -0.01169 0.00102 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00887 0.00000 0.00000 + 13 6D+2 0.00580 0.00000 0.00000 0.00383 -0.00036 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.10802 0.00000 0.06046 -0.06343 0.00673 + 16 2S -0.04118 0.00000 0.02779 -0.02809 0.00258 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00874 0.00000 -0.00159 0.00472 -0.00054 + 19 3PZ 0.00217 0.00000 0.00318 0.00276 -0.00014 + 20 3 H 1S -0.10802 0.00000 -0.06046 -0.06343 0.00673 + 21 2S -0.04118 0.00000 -0.02779 -0.02809 0.00258 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00874 0.00000 -0.00159 -0.00472 0.00054 + 24 3PZ 0.00217 0.00000 -0.00318 0.00276 -0.00014 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00222 + 13 6D+2 0.00000 0.00000 0.00015 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.01512 -0.00329 0.00000 0.18696 + 16 2S 0.00000 -0.00695 -0.00101 0.00000 0.06838 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00040 0.00029 0.00000 -0.01067 + 19 3PZ 0.00000 -0.00080 -0.00003 0.00000 0.00790 + 20 3 H 1S 0.00000 0.01512 -0.00329 0.00000 -0.01929 + 21 2S 0.00000 0.00695 -0.00101 0.00000 -0.02640 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00040 -0.00029 0.00000 0.00523 + 24 3PZ 0.00000 0.00080 -0.00003 0.00000 -0.00295 + 16 17 18 19 20 + 16 2S 0.02868 + 17 3PX 0.00000 0.00000 + 18 3PY -0.00307 0.00000 0.00085 + 19 3PZ 0.00249 0.00000 -0.00044 0.00060 + 20 3 H 1S -0.02640 0.00000 -0.00523 -0.00295 0.18696 + 21 2S -0.01488 0.00000 -0.00057 -0.00250 0.06838 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00057 0.00000 -0.00070 0.00016 0.01067 + 24 3PZ -0.00250 0.00000 -0.00016 0.00002 0.00790 + 21 22 23 24 + 21 2S 0.02868 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00307 0.00000 0.00085 + 24 3PZ 0.00249 0.00000 0.00044 0.00060 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.07360 + 2 2S -0.03072 0.39477 + 3 3S -0.03637 0.33807 0.54833 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.38175 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08732 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00289 0.03930 0.00903 0.00000 0.08147 + 16 2S 0.00020 -0.00043 -0.02706 0.00000 0.02071 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY -0.00060 0.00446 0.00120 0.00000 0.00115 + 19 3PZ -0.00048 0.00391 0.00261 0.00000 0.00449 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0.00000 0.00000 0.00000 + 23 3PY 0.00532 0.00000 -0.00031 0.00148 0.00028 + 24 3PZ -0.00022 0.00000 0.00100 0.00084 0.00007 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00443 + 13 6D+2 0.00000 0.00000 0.00030 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.01029 0.00133 0.00000 0.37392 + 16 2S 0.00000 0.00096 0.00008 0.00000 0.09367 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00014 -0.00003 0.00000 0.00000 + 19 3PZ 0.00000 0.00008 0.00001 0.00000 0.00000 + 20 3 H 1S 0.00000 0.01029 0.00133 0.00000 -0.00273 + 21 2S 0.00000 0.00096 0.00008 0.00000 -0.01302 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00014 -0.00003 0.00000 0.00099 + 24 3PZ 0.00000 0.00008 0.00001 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.05737 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00169 + 19 3PZ 0.00000 0.00000 0.00000 0.00119 + 20 3 H 1S -0.01302 0.00000 0.00099 0.00000 0.37392 + 21 2S -0.01572 0.00000 0.00018 0.00000 0.09367 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00018 0.00000 0.00021 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 + 21 2S 0.05737 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00000 0.00000 0.00169 + 24 3PZ 0.00000 0.00000 0.00000 0.00119 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99897 0.99949 0.99949 0.00000 + 2 2S 0.79660 0.39830 0.39830 0.00000 + 3 3S 0.82159 0.41079 0.41079 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.68470 0.34235 0.34235 0.00000 + 6 4PZ 0.85711 0.42855 0.42855 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.30962 0.15481 0.15481 0.00000 + 9 5PZ 0.61076 0.30538 0.30538 0.00000 + 10 6D 0 0.00415 0.00208 0.00208 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.02739 0.01370 0.01370 0.00000 + 13 6D+2 0.00308 0.00154 0.00154 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.74295 0.37147 0.37147 0.00000 + 16 2S 0.17042 0.08521 0.08521 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.01614 0.00807 0.00807 0.00000 + 19 3PZ 0.01351 0.00675 0.00675 0.00000 + 20 3 H 1S 0.74295 0.37147 0.37147 0.00000 + 21 2S 0.17042 0.08521 0.08521 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.01614 0.00807 0.00807 0.00000 + 24 3PZ 0.01351 0.00675 0.00675 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 5.387014 0.363473 0.363473 + 2 H 0.363473 0.621502 -0.041956 + 3 H 0.363473 -0.041956 0.621502 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.113960 0.000000 + 2 H 0.056980 0.000000 + 3 H 0.056980 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 24.8489 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9488 Tot= 1.9488 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1657 YY= -7.2068 ZZ= -9.2883 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3879 YY= 0.3468 ZZ= -1.7347 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.4588 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.5631 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.3481 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.2732 YYYY= -14.4748 ZZZZ= -16.1955 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.5001 XXZZ= -3.5560 YYZZ= -4.6959 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.989546625603D+00 E-N=-1.022916397448D+02 KE= 3.881068707351D+01 + Symmetry A1 KE= 3.689597374150D+01 + Symmetry A2 KE= 4.482897757123D-35 + Symmetry B1 KE= 7.191445224018D-33 + Symmetry B2 KE= 1.914713332009D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.296126 16.040922 + 2 (A1)--O -0.887721 1.251110 + 3 (B2)--O -0.552317 0.957357 + 4 (A1)--O -0.393694 1.155955 + 5 (B1)--V 0.062360 0.798257 + 6 (A1)--V 0.194392 0.607702 + 7 (B2)--V 0.259251 0.634706 + 8 (B2)--V 0.583121 1.069262 + 9 (A1)--V 0.696880 1.643702 + 10 (B1)--V 0.737668 2.217909 + 11 (A1)--V 0.787266 1.847042 + 12 (B2)--V 0.858938 2.130135 + 13 (A1)--V 1.007581 1.989740 + 14 (A1)--V 1.190502 1.713616 + 15 (A2)--V 1.217003 1.722758 + 16 (B1)--V 1.282956 1.798148 + 17 (A1)--V 1.743293 2.334618 + 18 (B2)--V 1.770086 2.153297 + 19 (B2)--V 1.927286 2.545354 + 20 (A2)--V 1.995795 2.417446 + 21 (B1)--V 2.029307 2.467777 + 22 (A1)--V 2.294340 2.732667 + 23 (A1)--V 2.634700 4.110122 + 24 (B2)--V 2.737563 4.179614 + Total kinetic energy from orbitals= 3.881068707351D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.11792921\H,1,1 + .11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF=-38.88 + 07881\MP2=-38.9913944\MP3=-39.0123538\PUHF=-38.8807881\PMP2-0=-38.9913 + 944\MP4SDQ=-39.0166309\CCSD=-39.0195084\CCSD(T)=-39.0224289\RMSD=4.708 + e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + A politician is a person who can make waves and then + make you think he's the only one who can save the ship. + -- Ivern Ball + Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:46:56 2019. diff --git a/G09/Molecules/VDZ/CH2_1A1.xyz b/G09/Molecules/VDZ/CH2_1A1.xyz new file mode 100644 index 0000000..45723ac --- /dev/null +++ b/G09/Molecules/VDZ/CH2_1A1.xyz @@ -0,0 +1,7 @@ +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/G09/Molecules/VDZ/CH2_3B1.inp b/G09/Molecules/VDZ/CH2_3B1.inp new file mode 100644 index 0000000..0c1a8e3 --- /dev/null +++ b/G09/Molecules/VDZ/CH2_3B1.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/G09/Molecules/VDZ/CH2_3B1.out b/G09/Molecules/VDZ/CH2_3B1.out new file mode 100644 index 0000000..33d8cfb --- /dev/null +++ b/G09/Molecules/VDZ/CH2_3B1.out @@ -0,0 +1,1143 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_3B1.inp + Output=CH2_3B1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39845.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39846. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:46:56 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + H 1 RCH + H 1 RCH 2 HCH + Variables: + RCH 1.08097 + HCH 133.83742 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.080973 + 3 1 0 0.779715 0.000000 -0.748698 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.080973 0.000000 + 3 H 1.080973 1.988882 0.000000 + Stoichiometry CH2(3) + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.105945 + 2 1 0 0.000000 0.994441 -0.317836 + 3 1 0 0.000000 -0.994441 -0.317836 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121 + Leave Link 202 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.200207624013 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.200207624013 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.200207624013 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.879221228374 -0.600622872038 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.879221228374 -0.600622872038 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.879221228374 -0.600622872038 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.879221228374 -0.600622872038 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.879221228374 -0.600622872038 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.879221228374 -0.600622872038 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 6.1405196942 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 24 RedAO= T EigKep= 4.98D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + Leave Link 302 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.8672168094300 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) + The electronic state of the initial guess is 3-B1. + Leave Link 401 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. + IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 + LenX= 33507476 LenY= 33506410 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8969143921948 + DIIS: error= 3.17D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8969143921948 IErMin= 1 ErrMin= 3.17D-02 + ErrMax= 3.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-02 BMatP= 2.93D-02 + IDIUse=3 WtCom= 6.83D-01 WtEn= 3.17D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.268 Goal= None Shift= 0.000 + GapD= 0.268 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.82D-03 MaxDP=8.22D-02 OVMax= 7.46D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.9081655162129 Delta-E= -0.011251124018 Rises=F Damp=T + DIIS: error= 1.69D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.9081655162129 IErMin= 2 ErrMin= 1.69D-02 + ErrMax= 1.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-03 BMatP= 2.93D-02 + IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01 + Coeff-Com: -0.495D+00 0.149D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.412D+00 0.141D+01 + Gap= 0.277 Goal= None Shift= 0.000 + RMSDP=2.81D-03 MaxDP=2.95D-02 DE=-1.13D-02 OVMax= 5.00D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.9203522146343 Delta-E= -0.012186698421 Rises=F Damp=F + DIIS: error= 4.82D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.9203522146343 IErMin= 3 ErrMin= 4.82D-03 + ErrMax= 4.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-04 BMatP= 5.99D-03 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02 + Coeff-Com: -0.210D+00 0.326D+00 0.884D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.200D+00 0.310D+00 0.890D+00 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=2.55D-03 MaxDP=3.24D-02 DE=-1.22D-02 OVMax= 2.88D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -38.9213160311510 Delta-E= -0.000963816517 Rises=F Damp=F + DIIS: error= 1.95D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.9213160311510 IErMin= 4 ErrMin= 1.95D-03 + ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 5.33D-04 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 + Coeff-Com: 0.104D-02-0.126D-01-0.137D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.102D-02-0.124D-01-0.134D+00 0.115D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=4.54D-04 MaxDP=5.50D-03 DE=-9.64D-04 OVMax= 5.43D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.9214210271124 Delta-E= -0.000104995961 Rises=F Damp=F + DIIS: error= 4.31D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.9214210271124 IErMin= 5 ErrMin= 4.31D-04 + ErrMax= 4.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 3.75D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 + Coeff-Com: 0.218D-01-0.352D-01-0.863D-01-0.220D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.217D-01-0.350D-01-0.859D-01-0.219D-01 0.112D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=2.99D-04 MaxDP=3.58D-03 DE=-1.05D-04 OVMax= 3.22D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -38.9214310465755 Delta-E= -0.000010019463 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.9214310465755 IErMin= 6 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 2.38D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: 0.140D-03-0.199D-02 0.249D-01-0.273D-01-0.323D-01 0.104D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.139D-03-0.199D-02 0.249D-01-0.273D-01-0.322D-01 0.104D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=6.14D-05 MaxDP=9.09D-04 DE=-1.00D-05 OVMax= 6.15D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -38.9214314392053 Delta-E= -0.000000392630 Rises=F Damp=F + DIIS: error= 2.32D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.9214314392053 IErMin= 7 ErrMin= 2.32D-05 + ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D-02-0.193D-02-0.791D-02 0.758D-02-0.246D-01-0.294D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.119D-02-0.193D-02-0.791D-02 0.758D-02-0.246D-01-0.294D+00 + Coeff: 0.132D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=1.19D-05 MaxDP=1.01D-04 DE=-3.93D-07 OVMax= 1.58D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -38.9214314714102 Delta-E= -0.000000032205 Rises=F Damp=F + DIIS: error= 9.30D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.9214314714102 IErMin= 8 ErrMin= 9.30D-06 + ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D-03-0.506D-03-0.136D-02 0.309D-02 0.128D-01-0.559D-01 + Coeff-Com: 0.813D-01 0.960D+00 + Coeff: 0.302D-03-0.506D-03-0.136D-02 0.309D-02 0.128D-01-0.559D-01 + Coeff: 0.813D-01 0.960D+00 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=3.20D-06 MaxDP=3.79D-05 DE=-3.22D-08 OVMax= 3.94D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -38.9214314736279 Delta-E= -0.000000002218 Rises=F Damp=F + DIIS: error= 2.75D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.9214314736279 IErMin= 9 ErrMin= 2.75D-06 + ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.308D-04-0.663D-04 0.467D-04-0.110D-03 0.645D-03-0.125D-02 + Coeff-Com: -0.331D-01-0.131D+00 0.116D+01 + Coeff: 0.308D-04-0.663D-04 0.467D-04-0.110D-03 0.645D-03-0.125D-02 + Coeff: -0.331D-01-0.131D+00 0.116D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=6.98D-07 MaxDP=9.42D-06 DE=-2.22D-09 OVMax= 7.09D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -38.9214314737188 Delta-E= -0.000000000091 Rises=F Damp=F + DIIS: error= 3.87D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -38.9214314737188 IErMin=10 ErrMin= 3.87D-07 + ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 6.59D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-04-0.193D-04-0.868D-04 0.138D-03-0.213D-04-0.128D-02 + Coeff-Com: 0.134D-01 0.781D-02-0.263D+00 0.124D+01 + Coeff: 0.128D-04-0.193D-04-0.868D-04 0.138D-03-0.213D-04-0.128D-02 + Coeff: 0.134D-01 0.781D-02-0.263D+00 0.124D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=7.70D-08 MaxDP=1.12D-06 DE=-9.09D-11 OVMax= 9.61D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -38.9214314737214 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 8.92D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -38.9214314737214 IErMin=11 ErrMin= 8.92D-08 + ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-14 BMatP= 1.46D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.809D-06 0.970D-06 0.753D-05-0.264D-05 0.239D-04-0.140D-03 + Coeff-Com: -0.108D-02 0.340D-02 0.273D-02-0.260D+00 0.125D+01 + Coeff: -0.809D-06 0.970D-06 0.753D-05-0.264D-05 0.239D-04-0.140D-03 + Coeff: -0.108D-02 0.340D-02 0.273D-02-0.260D+00 0.125D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=3.09D-08 MaxDP=4.02D-07 DE=-2.63D-12 OVMax= 3.70D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -38.9214314737217 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.87D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -38.9214314737217 IErMin=12 ErrMin= 5.87D-09 + ErrMax= 5.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-16 BMatP= 8.61D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.165D-07 0.156D-07 0.472D-06-0.153D-05 0.298D-05 0.374D-04 + Coeff-Com: -0.163D-03-0.386D-03 0.784D-02 0.173D-02-0.136D+00 0.113D+01 + Coeff: -0.165D-07 0.156D-07 0.472D-06-0.153D-05 0.298D-05 0.374D-04 + Coeff: -0.163D-03-0.386D-03 0.784D-02 0.173D-02-0.136D+00 0.113D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=1.66D-09 MaxDP=2.26D-08 DE=-2.42D-13 OVMax= 1.76D-08 + + SCF Done: E(ROHF) = -38.9214314737 A.U. after 12 cycles + NFock= 12 Conv=0.17D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.888099585440D+01 PE=-1.027517764474D+02 EE= 1.880882942513D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.13D-05 + Largest core mixing into a valence orbital is 2.45D-05 + Largest valence mixing into a core orbital is 1.41D-04 + Largest core mixing into a valence orbital is 5.79D-05 + Range of M.O.s used for correlation: 2 24 + NBasis= 24 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21 + Singles contribution to E2= -0.2831582685D-02 + Leave Link 801 at Mon Mar 25 23:46:58 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33378219 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 23184 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 23184 + LnScr1= 720896 LExtra= 0 Total= 1476670 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 2 LenV= 33378219 + LASXX= 2940 LTotXX= 2940 LenRXX= 5346 + LTotAB= 2406 MaxLAS= 11592 LenRXY= 0 + NonZer= 8286 LenScr= 720896 LnRSAI= 11592 + LnScr1= 720896 LExtra= 0 Total= 1458730 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6873526820D-02 E2= -0.1910346495D-01 + alpha-beta T2 = 0.2497347376D-01 E2= -0.7382324438D-01 + beta-beta T2 = 0.6684202707D-03 E2= -0.1899148247D-02 + ANorm= 0.1017086119D+01 + E2 = -0.9765744026D-01 EUMP2 = -0.39019088913984D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.38921431474D+02 E(PMP2)= -0.39019088914D+02 + Leave Link 804 at Mon Mar 25 23:46:58 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.18785230D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2116837D-02 conv= 1.00D-05. + RLE energy= -0.0961315329 + E3= -0.17212245D-01 EROMP3= -0.39036301159D+02 + E4(SDQ)= -0.26631167D-02 ROMP4(SDQ)= -0.39038964276D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.96104818E-01 E(Corr)= -39.017536291 + NORM(A)= 0.10164788D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2677216D-01 conv= 1.00D-05. + RLE energy= -0.0981068839 + DE(Corr)= -0.11305078 E(CORR)= -39.034482253 Delta=-1.69D-02 + NORM(A)= 0.10172010D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1602141D-01 conv= 1.00D-05. + RLE energy= -0.1061845277 + DE(Corr)= -0.11346664 E(CORR)= -39.034898116 Delta=-4.16D-04 + NORM(A)= 0.10205915D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.0114593D-02 conv= 1.00D-05. + RLE energy= -0.1239753993 + DE(Corr)= -0.11538026 E(CORR)= -39.036811736 Delta=-1.91D-03 + NORM(A)= 0.10302138D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.2950800D-02 conv= 1.00D-05. + RLE energy= -0.1221222662 + DE(Corr)= -0.11956508 E(CORR)= -39.040996552 Delta=-4.18D-03 + NORM(A)= 0.10291622D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.2082948D-02 conv= 1.00D-05. + RLE energy= -0.1182475960 + DE(Corr)= -0.11915049 E(CORR)= -39.040581968 Delta= 4.15D-04 + NORM(A)= 0.10269211D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.7580467D-04 conv= 1.00D-05. + RLE energy= -0.1182857704 + DE(Corr)= -0.11826429 E(CORR)= -39.039695760 Delta= 8.86D-04 + NORM(A)= 0.10269509D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2654029D-04 conv= 1.00D-05. + RLE energy= -0.1182713213 + DE(Corr)= -0.11827536 E(CORR)= -39.039706838 Delta=-1.11D-05 + NORM(A)= 0.10269405D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.4533986D-05 conv= 1.00D-05. + RLE energy= -0.1182713360 + DE(Corr)= -0.11827143 E(CORR)= -39.039702899 Delta= 3.94D-06 + NORM(A)= 0.10269402D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0019069D-05 conv= 1.00D-05. + RLE energy= -0.1182713694 + DE(Corr)= -0.11827136 E(CORR)= -39.039702831 Delta= 6.84D-08 + NORM(A)= 0.10269402D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.9879437D-06 conv= 1.00D-05. + RLE energy= -0.1182714126 + DE(Corr)= -0.11827138 E(CORR)= -39.039702857 Delta=-2.70D-08 + NORM(A)= 0.10269403D+01 + CI/CC converged in 11 iterations to DelEn=-2.70D-08 Conv= 1.00D-07 ErrA1= 2.99D-06 Conv= 1.00D-05 + Largest amplitude= 3.71D-02 + Time for triples= 2.23 seconds. + T4(CCSD)= -0.17760359D-02 + T5(CCSD)= -0.78829026D-05 + CCSD(T)= -0.39041486776D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:47:09 2019, MaxMem= 33554432 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) + The electronic state is 3-B1. + Alpha occ. eigenvalues -- -11.26821 -0.93917 -0.62120 -0.44519 -0.40046 + Alpha virt. eigenvalues -- 0.19795 0.25591 0.58732 0.65753 0.67128 + Alpha virt. eigenvalues -- 0.67530 0.89810 0.99492 1.15571 1.28406 + Alpha virt. eigenvalues -- 1.29646 1.54355 1.72504 1.87125 2.08919 + Alpha virt. eigenvalues -- 2.18184 2.22830 2.75844 2.92505 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -11.26821 -0.93917 -0.62120 -0.44519 -0.40046 + 1 1 C 1S 0.99752 -0.18268 0.00000 -0.08326 0.00000 + 2 2S 0.01667 0.37000 0.00000 0.20476 0.00000 + 3 3S -0.00588 0.30713 0.00000 0.36031 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.62433 + 5 4PY 0.00000 0.00000 0.42924 0.00000 0.00000 + 6 4PZ -0.00118 -0.11864 0.00000 0.56418 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.50245 + 8 5PY 0.00000 0.00000 0.15853 0.00000 0.00000 + 9 5PZ 0.00016 -0.05289 0.00000 0.40257 0.00000 + 10 6D 0 -0.00056 -0.00234 0.00000 0.01407 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00650 + 12 6D-1 0.00000 0.00000 -0.02257 0.00000 0.00000 + 13 6D+2 -0.00106 -0.00818 0.00000 0.02281 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00088 0.25293 0.33030 -0.11753 0.00000 + 16 2S 0.00144 0.04493 0.11565 -0.07543 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.02066 + 18 3PY 0.00054 -0.02903 -0.01741 0.00633 0.00000 + 19 3PZ -0.00053 0.00917 0.01227 0.01372 0.00000 + 20 3 H 1S -0.00088 0.25293 -0.33030 -0.11753 0.00000 + 21 2S 0.00144 0.04493 -0.11565 -0.07543 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02066 + 23 3PY -0.00054 0.02903 -0.01741 -0.00633 0.00000 + 24 3PZ -0.00053 0.00917 -0.01227 0.01372 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (A1)--V (B2)--V (B1)--V + Eigenvalues -- 0.19795 0.25591 0.58732 0.65753 0.67128 + 1 1 C 1S -0.11331 0.00000 0.05679 0.00000 0.00000 + 2 2S 0.11605 0.00000 0.11781 0.00000 0.00000 + 3 3S 1.91235 0.00000 -0.51199 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.98480 + 5 4PY 0.00000 -0.30065 0.00000 -0.33143 0.00000 + 6 4PZ -0.13935 0.00000 -0.25933 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 1.08688 + 8 5PY 0.00000 -1.50433 0.00000 1.93709 0.00000 + 9 5PZ -0.55106 0.00000 0.69407 0.00000 0.00000 + 10 6D 0 -0.00533 0.00000 -0.08222 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00955 + 12 6D-1 0.00000 0.03366 0.00000 0.14120 0.00000 + 13 6D+2 -0.02361 0.00000 -0.19735 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.05262 -0.01900 0.71726 -0.68570 0.00000 + 16 2S -1.36649 1.94745 -0.27237 -0.61377 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 -0.05295 + 18 3PY 0.01796 -0.02387 0.08303 0.02996 0.00000 + 19 3PZ -0.01291 0.00362 -0.00590 0.05712 0.00000 + 20 3 H 1S -0.05262 0.01900 0.71726 0.68570 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0.00017 0.00003 0.00000 0.00015 + 24 3PZ 0.00000 -0.00014 -0.00003 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.03648 + 17 3PX 0.00000 0.00043 + 18 3PY 0.00000 0.00000 0.00233 + 19 3PZ 0.00000 0.00000 0.00000 0.00066 + 20 3 H 1S -0.00772 0.00000 0.00015 0.00000 0.35995 + 21 2S -0.00719 0.00000 -0.00012 0.00000 0.07396 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00012 0.00000 0.00006 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 + 21 2S 0.03648 + 22 3PX 0.00000 0.00043 + 23 3PY 0.00000 0.00000 0.00233 + 24 3PZ 0.00000 0.00000 0.00000 0.00066 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99862 0.99943 0.99919 0.00023 + 2 2S 0.68021 0.37315 0.30706 0.06609 + 3 3S 0.64602 0.37501 0.27101 0.10400 + 4 4PX 0.56216 0.56216 0.00000 0.56216 + 5 4PY 0.70122 0.35061 0.35061 0.00000 + 6 4PZ 0.52815 0.49918 0.02897 0.47020 + 7 5PX 0.42506 0.42506 0.00000 0.42506 + 8 5PY 0.26740 0.13370 0.13370 0.00000 + 9 5PZ 0.34570 0.33257 0.01313 0.31944 + 10 6D 0 0.00077 0.00063 0.00014 0.00048 + 11 6D+1 -0.00001 -0.00001 0.00000 -0.00001 + 12 6D-1 0.00915 0.00458 0.00458 0.00000 + 13 6D+2 0.00498 0.00359 0.00139 0.00220 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.72864 0.37246 0.35618 0.01629 + 16 2S 0.15262 0.07570 0.07691 -0.00121 + 17 3PX 0.00639 0.00639 0.00000 0.00639 + 18 3PY 0.02017 0.01023 0.00994 0.00029 + 19 3PZ 0.00747 0.00539 0.00208 0.00331 + 20 3 H 1S 0.72864 0.37246 0.35618 0.01629 + 21 2S 0.15262 0.07570 0.07691 -0.00121 + 22 3PX 0.00639 0.00639 0.00000 0.00639 + 23 3PY 0.02017 0.01023 0.00994 0.00029 + 24 3PZ 0.00747 0.00539 0.00208 0.00331 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 5.384801 0.392314 0.392314 + 2 H 0.392314 0.547777 -0.024805 + 3 H 0.392314 -0.024805 0.547777 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 1.976435 -0.013289 -0.013289 + 2 H -0.013289 0.032303 0.006058 + 3 H -0.013289 0.006058 0.032303 + Mulliken charges and spin densities: + 1 2 + 1 C -0.169429 1.949857 + 2 H 0.084714 0.025072 + 3 H 0.084714 0.025072 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 2.000000 + Electronic spatial extent (au): = 23.9594 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.5416 Tot= 0.5416 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.0282 YY= -5.8575 ZZ= -7.5466 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8841 YY= 1.2866 ZZ= -0.4025 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8431 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2949 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9044 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.0191 YYYY= -12.9945 ZZZZ= -9.6611 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.2247 XXZZ= -3.1276 YYZZ= -3.9426 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.140519694204D+00 E-N=-1.027517764059D+02 KE= 3.888099585440D+01 + Symmetry A1 KE= 3.580933716206D+01 + Symmetry A2 KE= 3.211248695912D-35 + Symmetry B1 KE= 1.154672654703D+00 + Symmetry B2 KE= 1.916986037637D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.268214 16.039785 + 2 (A1)--O -0.939172 1.248400 + 3 (B2)--O -0.621200 0.958493 + 4 (A1)--O -0.445194 1.232968 + 5 (B1)--O -0.400459 1.154673 + 6 (A1)--V 0.197953 0.652455 + 7 (B2)--V 0.255913 0.548148 + 8 (A1)--V 0.587316 1.282193 + 9 (B2)--V 0.657532 1.159408 + 10 (B1)--V 0.671275 1.861497 + 11 (A1)--V 0.675305 1.906407 + 12 (B2)--V 0.898101 2.206016 + 13 (A1)--V 0.994923 2.060302 + 14 (A2)--V 1.155705 1.700168 + 15 (A1)--V 1.284055 1.849942 + 16 (B1)--V 1.296460 1.864097 + 17 (B2)--V 1.543545 2.030415 + 18 (A1)--V 1.725041 2.282633 + 19 (B1)--V 1.871251 2.311361 + 20 (B2)--V 2.089187 2.648075 + 21 (A2)--V 2.181840 2.621420 + 22 (A1)--V 2.228296 2.824163 + 23 (B2)--V 2.758435 4.511894 + 24 (A1)--V 2.925046 4.249825 + Total kinetic energy from orbitals= 4.126863607747D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.39661 222.93469 79.54864 74.36301 + 2 H(1) 0.01196 26.73086 9.53824 8.91646 + 3 H(1) 0.01196 26.73086 9.53824 8.91646 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.679515 -1.057911 0.378396 + 2 Atom -0.052328 0.093725 -0.041397 + 3 Atom -0.052328 0.093725 -0.041397 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.080458 + 3 Atom 0.000000 0.000000 0.080458 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0579 -141.961 -50.655 -47.353 0.0000 1.0000 0.0000 + 1 C(13) Bbb 0.3784 50.777 18.119 16.937 0.0000 0.0000 1.0000 + Bcc 0.6795 91.184 32.537 30.416 1.0000 0.0000 0.0000 + + Baa -0.0789 -42.096 -15.021 -14.042 0.0000 0.4225 0.9064 + 2 H(1) Bbb -0.0523 -27.920 -9.962 -9.313 1.0000 0.0000 0.0000 + Bcc 0.1312 70.016 24.983 23.355 0.0000 0.9064 -0.4225 + + Baa -0.0789 -42.096 -15.021 -14.042 0.0000 -0.4225 0.9064 + 3 H(1) Bbb -0.0523 -27.920 -9.962 -9.313 1.0000 0.0000 0.0000 + Bcc 0.1312 70.016 24.983 23.355 0.0000 0.9064 0.4225 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:47:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2(3)\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\C\H,1,1.08097342\H, + 1,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B1\HF=-3 + 8.9214315\MP2=-39.0190889\MP3=-39.0363012\PUHF=-38.9214315\PMP2-0=-39. + 0190889\MP4SDQ=-39.0389643\CCSD=-39.0397029\CCSD(T)=-39.0414868\RMSD=1 + .663e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. + + -- AGNES ALLEN'S LAW FROM + PAUL DICKSON'S "THE OFFICIAL RULES" + Job cpu time: 0 days 0 hours 0 minutes 5.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:47:09 2019. diff --git a/G09/Molecules/VDZ/CH2_3B1.xyz b/G09/Molecules/VDZ/CH2_3B1.xyz new file mode 100644 index 0000000..f95a40a --- /dev/null +++ b/G09/Molecules/VDZ/CH2_3B1.xyz @@ -0,0 +1,7 @@ +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/G09/Molecules/VDZ/CH3.inp b/G09/Molecules/VDZ/CH3.inp new file mode 100644 index 0000000..d355ff2 --- /dev/null +++ b/G09/Molecules/VDZ/CH3.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/G09/Molecules/VDZ/CH3.out b/G09/Molecules/VDZ/CH3.out new file mode 100644 index 0000000..07b2a0e --- /dev/null +++ b/G09/Molecules/VDZ/CH3.out @@ -0,0 +1,1274 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3.inp + Output=CH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39847.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39848. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:47:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 CH + H 1 CH 2 120. + H 1 CH 2 120. 3 180. 0 + Variables: + CH 1.08131 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.081308 + 3 1 0 0.936440 0.000000 -0.540654 + 4 1 0 -0.936440 0.000000 -0.540654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 H 1.081308 0.000000 + 3 H 1.081308 1.872881 0.000000 + 4 H 1.081308 1.872881 1.872881 0.000000 + Stoichiometry CH3(2) + Framework group D3H[O(C),3C2(H)] + Deg. of freedom 1 + Full point group D3H NOp 12 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 1.081308 0.000000 + 3 1 0 0.936440 -0.540654 0.000000 + 4 1 0 -0.936440 -0.540654 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920 + Leave Link 202 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 37 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 2.043376419935 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 2.043376419935 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 2.043376419935 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 1.769615889158 -1.021688209968 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 1.769615889158 -1.021688209968 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 1.769615889158 -1.021688209968 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 13 S 3 bf 25 - 25 -1.769615889158 -1.021688209968 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 14 S 1 bf 26 - 26 -1.769615889158 -1.021688209968 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 15 P 1 bf 27 - 29 -1.769615889158 -1.021688209968 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 5 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 5 symmetry adapted basis functions of B2 symmetry. + 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 9.6565912257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 29 RedAO= T EigKep= 4.74D-02 NBF= 14 2 8 5 + NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 8 5 + Leave Link 302 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -39.6237859263969 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') + (A1') (E") (E") (A2') (E') (E') (A1') (A2") (E") + (E") (E') (E') (A1') (E') (E') + The electronic state of the initial guess is 2-A2". + Leave Link 401 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=953029. + IVT= 21868 IEndB= 21868 NGot= 33554432 MDV= 33478220 + LenX= 33478220 LenY= 33476879 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -39.5021310334727 + DIIS: error= 4.74D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -39.5021310334727 IErMin= 1 ErrMin= 4.74D-02 + ErrMax= 4.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-02 BMatP= 6.22D-02 + IDIUse=3 WtCom= 5.26D-01 WtEn= 4.74D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.238 Goal= None Shift= 0.000 + GapD= 0.238 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.67D-03 MaxDP=1.50D-01 OVMax= 1.25D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -39.5322914250872 Delta-E= -0.030160391614 Rises=F Damp=T + DIIS: error= 1.54D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -39.5322914250872 IErMin= 2 ErrMin= 1.54D-02 + ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-03 BMatP= 6.22D-02 + IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 + Coeff-Com: -0.415D+00 0.141D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.351D+00 0.135D+01 + Gap= 0.271 Goal= None Shift= 0.000 + RMSDP=2.26D-03 MaxDP=3.01D-02 DE=-3.02D-02 OVMax= 7.37D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -39.5594232293965 Delta-E= -0.027131804309 Rises=F Damp=F + DIIS: error= 3.76D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -39.5594232293965 IErMin= 3 ErrMin= 3.76D-03 + ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 8.70D-03 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 + Coeff-Com: -0.649D-01 0.802D-01 0.985D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.625D-01 0.772D-01 0.985D+00 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=5.00D-04 MaxDP=1.11D-02 DE=-2.71D-02 OVMax= 9.37D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -39.5596225869956 Delta-E= -0.000199357599 Rises=F Damp=F + DIIS: error= 6.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -39.5596225869956 IErMin= 4 ErrMin= 6.60D-04 + ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-06 BMatP= 1.74D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.60D-03 + Coeff-Com: 0.771D-02 0.647D-02-0.297D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.766D-02 0.643D-02-0.295D+00 0.128D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=1.47D-04 MaxDP=3.42D-03 DE=-1.99D-04 OVMax= 2.85D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -39.5596339519645 Delta-E= -0.000011364969 Rises=F Damp=F + DIIS: error= 1.27D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -39.5596339519645 IErMin= 5 ErrMin= 1.27D-04 + ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 6.57D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 + Coeff-Com: -0.206D-02 0.275D-02 0.236D-01-0.237D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.206D-02 0.275D-02 0.236D-01-0.237D+00 0.121D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=2.53D-05 MaxDP=6.58D-04 DE=-1.14D-05 OVMax= 5.41D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -39.5596342548397 Delta-E= -0.000000302875 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -39.5596342548397 IErMin= 6 ErrMin= 1.70D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-03 0.107D-03-0.646D-02 0.549D-01-0.346D+00 0.130D+01 + Coeff: 0.181D-03 0.107D-03-0.646D-02 0.549D-01-0.346D+00 0.130D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=3.36D-06 MaxDP=8.98D-05 DE=-3.03D-07 OVMax= 7.52D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -39.5596342593184 Delta-E= -0.000000004479 Rises=F Damp=F + DIIS: error= 1.52D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -39.5596342593184 IErMin= 7 ErrMin= 1.52D-06 + ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 2.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-03 0.571D-04 0.274D-02-0.226D-01 0.140D+00-0.554D+00 + Coeff-Com: 0.143D+01 + Coeff: -0.119D-03 0.571D-04 0.274D-02-0.226D-01 0.140D+00-0.554D+00 + Coeff: 0.143D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=5.41D-07 MaxDP=8.23D-06 DE=-4.48D-09 OVMax= 6.77D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -39.5596342593992 Delta-E= -0.000000000081 Rises=F Damp=F + DIIS: error= 2.40D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -39.5596342593992 IErMin= 8 ErrMin= 2.40D-07 + ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-13 BMatP= 3.72D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-05 0.245D-05-0.992D-04 0.649D-03-0.465D-02 0.168D-01 + Coeff-Com: -0.110D+00 0.110D+01 + Coeff: 0.222D-05 0.245D-05-0.992D-04 0.649D-03-0.465D-02 0.168D-01 + Coeff: -0.110D+00 0.110D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=4.81D-08 MaxDP=1.34D-06 DE=-8.09D-11 OVMax= 1.12D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -39.5596342594001 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.47D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -39.5596342594001 IErMin= 9 ErrMin= 1.47D-08 + ErrMax= 1.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-15 BMatP= 5.55D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.424D-06-0.306D-06 0.167D-04-0.115D-03 0.790D-03-0.276D-02 + Coeff-Com: 0.191D-01-0.246D+00 0.123D+01 + Coeff: -0.424D-06-0.306D-06 0.167D-04-0.115D-03 0.790D-03-0.276D-02 + Coeff: 0.191D-01-0.246D+00 0.123D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=3.47D-09 MaxDP=9.42D-08 DE=-9.09D-13 OVMax= 7.87D-08 + + SCF Done: E(ROHF) = -39.5596342594 A.U. after 9 cycles + NFock= 9 Conv=0.35D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.948331136257D+01 PE=-1.110120207199D+02 EE= 2.231248387218D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.68D-05 + Largest core mixing into a valence orbital is 2.75D-05 + Largest valence mixing into a core orbital is 1.18D-04 + Largest core mixing into a valence orbital is 4.89D-05 + Range of M.O.s used for correlation: 2 29 + NBasis= 29 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 28 NOA= 4 NOB= 3 NVA= 24 NVB= 25 + Singles contribution to E2= -0.2415641068D-02 + Leave Link 801 at Mon Mar 25 23:47:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33371079 + LASXX= 10057 LTotXX= 10057 LenRXX= 21792 + LTotAB= 11735 MaxLAS= 41440 LenRXY= 0 + NonZer= 31849 LenScr= 720896 LnRSAI= 41440 + LnScr1= 720896 LExtra= 0 Total= 1505024 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33371079 + LASXX= 8074 LTotXX= 8074 LenRXX= 15046 + LTotAB= 6972 MaxLAS= 31080 LenRXY= 0 + NonZer= 23120 LenScr= 720896 LnRSAI= 31080 + LnScr1= 720896 LExtra= 0 Total= 1487918 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6320003685D-02 E2= -0.1779022838D-01 + alpha-beta T2 = 0.3469752638D-01 E2= -0.1039488591D+00 + beta-beta T2 = 0.2320874752D-02 E2= -0.6722433715D-02 + ANorm= 0.1022149642D+01 + E2 = -0.1308771622D+00 EUMP2 = -0.39690511421646D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.39559634259D+02 E(PMP2)= -0.39690511422D+02 + Leave Link 804 at Mon Mar 25 23:47:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=917971. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.21639097D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6562146D-02 conv= 1.00D-05. + RLE energy= -0.1288075350 + E3= -0.19526444D-01 EROMP3= -0.39710037866D+02 + E4(SDQ)= -0.26400401D-02 ROMP4(SDQ)= -0.39712677906D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12877262 E(Corr)= -39.688406880 + NORM(A)= 0.10213827D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5311656D-01 conv= 1.00D-05. + RLE energy= -0.1311686159 + DE(Corr)= -0.14798878 E(CORR)= -39.707623043 Delta=-1.92D-02 + NORM(A)= 0.10222001D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3960912D-01 conv= 1.00D-05. + RLE energy= -0.1445298030 + DE(Corr)= -0.14847460 E(CORR)= -39.708108855 Delta=-4.86D-04 + NORM(A)= 0.10275624D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.8763212D-02 conv= 1.00D-05. + RLE energy= -0.1536060214 + DE(Corr)= -0.15149709 E(CORR)= -39.711131349 Delta=-3.02D-03 + NORM(A)= 0.10320241D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.4588582D-03 conv= 1.00D-05. + RLE energy= -0.1546885485 + DE(Corr)= -0.15364236 E(CORR)= -39.713276620 Delta=-2.15D-03 + NORM(A)= 0.10326504D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.2725646D-03 conv= 1.00D-05. + RLE energy= -0.1536736652 + DE(Corr)= -0.15390370 E(CORR)= -39.713537955 Delta=-2.61D-04 + NORM(A)= 0.10321393D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.9882665D-04 conv= 1.00D-05. + RLE energy= -0.1536815914 + DE(Corr)= -0.15367809 E(CORR)= -39.713312347 Delta= 2.26D-04 + NORM(A)= 0.10321442D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.3962956D-05 conv= 1.00D-05. + RLE energy= -0.1536796376 + DE(Corr)= -0.15367980 E(CORR)= -39.713314058 Delta=-1.71D-06 + NORM(A)= 0.10321429D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.6922920D-05 conv= 1.00D-05. + RLE energy= -0.1536795811 + DE(Corr)= -0.15367950 E(CORR)= -39.713313760 Delta= 2.98D-07 + NORM(A)= 0.10321428D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.2283050D-06 conv= 1.00D-05. + RLE energy= -0.1536795321 + DE(Corr)= -0.15367953 E(CORR)= -39.713313793 Delta=-3.25D-08 + NORM(A)= 0.10321428D+01 + CI/CC converged in 10 iterations to DelEn=-3.25D-08 Conv= 1.00D-07 ErrA1= 7.23D-06 Conv= 1.00D-05 + Largest amplitude= 4.18D-02 + Time for triples= 5.05 seconds. + T4(CCSD)= -0.26550035D-02 + T5(CCSD)= 0.21430870D-04 + CCSD(T)= -0.39715947366D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:47:30 2019, MaxMem= 33554432 cpu: 7.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') + (A1') (E") (E") (A2') (E') (E') (A1') (A2") (E") + (E") (E') (E') (A1') (E') (E') + The electronic state is 2-A2". + Alpha occ. eigenvalues -- -11.23842 -0.93791 -0.57948 -0.57948 -0.37369 + Alpha virt. eigenvalues -- 0.19454 0.26871 0.26871 0.61220 0.61220 + Alpha virt. eigenvalues -- 0.67213 0.69254 0.89836 0.89836 1.05695 + Alpha virt. eigenvalues -- 1.18614 1.18614 1.61981 1.72103 1.72103 + Alpha virt. eigenvalues -- 1.75871 1.86692 2.12160 2.12160 2.39426 + Alpha virt. eigenvalues -- 2.39426 2.79335 2.86184 2.86184 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1')--O (A1')--O (E')--O (E')--O (A2")--O + Eigenvalues -- -11.23842 -0.93791 -0.57948 -0.57948 -0.37369 + 1 1 C 1S 0.99736 -0.19072 0.00000 0.00000 0.00000 + 2 2S 0.01766 0.37378 0.00000 0.00000 0.00000 + 3 3S -0.00661 0.29410 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.42687 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.42687 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.59934 + 7 5PX 0.00000 0.00000 0.17992 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.17992 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.52261 + 10 6D 0 -0.00072 -0.00338 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 -0.02375 0.00000 + 14 6D-2 0.00000 0.00000 -0.02375 0.00000 0.00000 + 15 2 H 1S -0.00046 0.20552 0.00000 0.37475 0.00000 + 16 2S 0.00124 0.03063 0.00000 0.13971 0.00000 + 17 3PX 0.00000 0.00000 0.01258 0.00000 0.00000 + 18 3PY 0.00053 -0.02835 0.00000 -0.02252 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955 + 20 3 H 1S -0.00046 0.20552 0.32454 -0.18737 0.00000 + 21 2S 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0.00000 -0.05839 -0.03371 0.00000 -0.00069 + 26 2S 0.00000 -0.02177 -0.01257 0.00000 -0.00010 + 27 3PX 0.00000 -0.00247 -0.00273 0.00000 -0.00008 + 28 3PY 0.00000 -0.00273 0.00068 0.00000 -0.00005 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00056 + 14 6D-2 0.00000 0.00000 0.00000 0.00056 + 15 2 H 1S 0.00000 0.00000 -0.00890 0.00000 0.18268 + 16 2S 0.00000 0.00000 -0.00332 0.00000 0.05865 + 17 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000 + 18 3PY 0.00000 0.00000 0.00053 0.00000 -0.01427 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00000 0.00445 -0.00771 -0.02798 + 21 2S 0.00000 0.00000 0.00166 -0.00287 -0.01988 + 22 3PX 0.00000 0.00000 -0.00036 0.00033 0.00065 + 23 3PY 0.00000 0.00000 -0.00009 -0.00036 0.00434 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 0.00000 0.00445 0.00771 -0.02798 + 26 2S 0.00000 0.00000 0.00166 0.00287 -0.01988 + 27 3PX 0.00000 0.00000 0.00036 0.00033 -0.00065 + 28 3PY 0.00000 0.00000 -0.00009 0.00036 0.00434 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.02046 + 17 3PX 0.00000 0.00016 + 18 3PY -0.00401 0.00000 0.00131 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.01988 0.00408 -0.00161 0.00000 0.18268 + 21 2S -0.00882 0.00152 0.00071 0.00000 0.05865 + 22 3PX 0.00137 -0.00017 0.00035 0.00000 -0.01236 + 23 3PY 0.00097 0.00019 -0.00049 0.00000 0.00713 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.01988 -0.00408 -0.00161 0.00000 -0.02798 + 26 2S -0.00882 -0.00152 0.00071 0.00000 -0.01988 + 27 3PX -0.00137 -0.00017 -0.00035 0.00000 0.00343 + 28 3PY 0.00097 -0.00019 -0.00049 0.00000 -0.00273 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 2S 0.02046 + 22 3PX -0.00348 0.00102 + 23 3PY 0.00201 -0.00050 0.00045 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.01988 -0.00343 -0.00273 0.00000 0.18268 + 26 2S -0.00882 -0.00015 -0.00167 0.00000 0.05865 + 27 3PX 0.00015 -0.00065 0.00008 0.00000 0.01236 + 28 3PY -0.00167 -0.00008 -0.00002 0.00000 0.00713 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 + 26 2S 0.02046 + 27 3PX 0.00348 0.00102 + 28 3PY 0.00201 0.00050 0.00045 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06221 + 2 2S -0.02213 0.28004 + 3 3S -0.02252 0.17579 0.17308 + 4 4PX 0.00000 0.00000 0.00000 0.36444 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36444 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08153 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08153 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00428 0.05292 0.05597 0.00000 0.12756 + 16 2S -0.00083 0.01092 0.01331 0.00000 0.02493 + 17 3PX 0.00000 0.00000 0.00000 0.00244 0.00000 + 18 3PY -0.00122 0.00864 0.00408 0.00000 0.00792 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.00428 0.05292 0.05597 0.09567 0.03189 + 21 2S -0.00083 0.01092 0.01331 0.01870 0.00623 + 22 3PX -0.00092 0.00648 0.00306 0.00296 0.00359 + 23 3PY -0.00031 0.00216 0.00102 0.00359 0.00022 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.00428 0.05292 0.05597 0.09567 0.03189 + 26 2S -0.00083 0.01092 0.01331 0.01870 0.00623 + 27 3PX -0.00092 0.00648 0.00306 0.00296 0.00359 + 28 3PY -0.00031 0.00216 0.00102 0.00359 0.00022 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.35921 + 7 5PX 0.00000 0.06474 + 8 5PY 0.00000 0.00000 0.06474 + 9 5PZ 0.16625 0.00000 0.00000 0.27312 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.07603 0.00000 0.00028 + 16 2S 0.00000 0.00000 0.02666 0.00000 0.00001 + 17 3PX 0.00000 0.00133 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00011 0.00000 0.00002 + 19 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000 + 20 3 H 1S 0.00000 0.05702 0.01901 0.00000 0.00028 + 21 2S 0.00000 0.01999 0.00666 0.00000 0.00001 + 22 3PX 0.00000 -0.00031 0.00073 0.00000 0.00001 + 23 3PY 0.00000 0.00073 0.00030 0.00000 0.00000 + 24 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000 + 25 4 H 1S 0.00000 0.05702 0.01901 0.00000 0.00028 + 26 2S 0.00000 0.01999 0.00666 0.00000 0.00001 + 27 3PX 0.00000 -0.00031 0.00073 0.00000 0.00001 + 28 3PY 0.00000 0.00073 0.00030 0.00000 0.00000 + 29 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00113 + 14 6D-2 0.00000 0.00000 0.00000 0.00113 + 15 2 H 1S 0.00000 0.00000 0.00626 0.00000 0.36535 + 16 2S 0.00000 0.00000 0.00045 0.00000 0.08033 + 17 3PX 0.00000 0.00000 0.00000 -0.00027 0.00000 + 18 3PY 0.00000 0.00000 0.00015 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00000 0.00156 0.00469 -0.00245 + 21 2S 0.00000 0.00000 0.00011 0.00034 -0.00801 + 22 3PX 0.00000 0.00000 -0.00010 0.00014 -0.00004 + 23 3PY 0.00000 0.00000 -0.00007 -0.00010 0.00043 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 0.00000 0.00156 0.00469 -0.00245 + 26 2S 0.00000 0.00000 0.00011 0.00034 -0.00801 + 27 3PX 0.00000 0.00000 -0.00010 0.00014 -0.00004 + 28 3PY 0.00000 0.00000 -0.00007 -0.00010 0.00043 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.04092 + 17 3PX 0.00000 0.00032 + 18 3PY 0.00000 0.00000 0.00262 + 19 3PZ 0.00000 0.00000 0.00000 0.00038 + 20 3 H 1S -0.00801 0.00023 0.00016 0.00000 0.36535 + 21 2S -0.00822 0.00021 -0.00017 0.00000 0.08033 + 22 3PX -0.00019 0.00000 0.00003 0.00000 0.00000 + 23 3PY 0.00023 0.00002 0.00006 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.00801 0.00023 0.00016 0.00000 -0.00245 + 26 2S -0.00822 0.00021 -0.00017 0.00000 -0.00801 + 27 3PX -0.00019 0.00000 0.00003 0.00000 0.00039 + 28 3PY 0.00023 0.00002 0.00006 0.00000 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 2S 0.04092 + 22 3PX 0.00000 0.00205 + 23 3PY 0.00000 0.00000 0.00089 + 24 3PZ 0.00000 0.00000 0.00000 0.00038 + 25 4 H 1S -0.00801 0.00039 0.00000 0.00000 0.36535 + 26 2S -0.00822 0.00004 0.00000 0.00000 0.08033 + 27 3PX 0.00004 0.00011 0.00000 0.00000 0.00000 + 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 + 26 2S 0.04092 + 27 3PX 0.00000 0.00205 + 28 3PY 0.00000 0.00000 0.00089 + 29 3PZ 0.00000 0.00000 0.00000 0.00038 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99857 0.99928 0.99928 0.00000 + 2 2S 0.65115 0.32557 0.32557 0.00000 + 3 3S 0.54640 0.27320 0.27320 0.00000 + 4 4PX 0.69024 0.34512 0.34512 0.00000 + 5 4PY 0.69024 0.34512 0.34512 0.00000 + 6 4PZ 0.53344 0.53344 0.00000 0.53344 + 7 5PX 0.30247 0.15123 0.15123 0.00000 + 8 5PY 0.30247 0.15123 0.15123 0.00000 + 9 5PZ 0.44839 0.44839 0.00000 0.44839 + 10 6D 0 0.00094 0.00047 0.00047 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.01100 0.00550 0.00550 0.00000 + 14 6D-2 0.01100 0.00550 0.00550 0.00000 + 15 2 H 1S 0.74029 0.37015 0.37015 0.00000 + 16 2S 0.16432 0.08216 0.08216 0.00000 + 17 3PX 0.00474 0.00237 0.00237 0.00000 + 18 3PY 0.02248 0.01124 0.01124 0.00000 + 19 3PZ 0.00606 0.00606 0.00000 0.00606 + 20 3 H 1S 0.74029 0.37015 0.37015 0.00000 + 21 2S 0.16432 0.08216 0.08216 0.00000 + 22 3PX 0.01805 0.00902 0.00902 0.00000 + 23 3PY 0.00918 0.00459 0.00459 0.00000 + 24 3PZ 0.00606 0.00606 0.00000 0.00606 + 25 4 H 1S 0.74029 0.37015 0.37015 0.00000 + 26 2S 0.16432 0.08216 0.08216 0.00000 + 27 3PX 0.01805 0.00902 0.00902 0.00000 + 28 3PY 0.00918 0.00459 0.00459 0.00000 + 29 3PZ 0.00606 0.00606 0.00000 0.00606 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 4.929216 0.419031 0.419031 0.419031 + 2 H 0.419031 0.570255 -0.025694 -0.025694 + 3 H 0.419031 -0.025694 0.570255 -0.025694 + 4 H 0.419031 -0.025694 -0.025694 0.570255 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.964828 0.005667 0.005667 0.005667 + 2 H 0.005667 0.000382 0.000004 0.000004 + 3 H 0.005667 0.000004 0.000382 0.000004 + 4 H 0.005667 0.000004 0.000004 0.000382 + Mulliken charges and spin densities: + 1 2 + 1 C -0.186308 0.981828 + 2 H 0.062103 0.006057 + 3 H 0.062103 0.006057 + 4 H 0.062103 0.006057 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 29.6654 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.1342 YY= -7.1342 ZZ= -8.7844 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5501 YY= 0.5501 ZZ= -1.1001 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.8449 ZZZ= 0.0000 XYY= 0.0000 + XXY= -0.8449 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.1232 YYYY= -14.1232 ZZZZ= -9.6418 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.7077 XXZZ= -4.3515 YYZZ= -4.3515 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.656591225709D+00 E-N=-1.110120205997D+02 KE= 3.948331136257D+01 + Symmetry A1 KE= 3.648055444415D+01 + Symmetry A2 KE= 3.422217461037D-32 + Symmetry B1 KE= 1.900186043818D+00 + Symmetry B2 KE= 1.102570874606D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1')--O -11.238423 16.031573 + 2 (A1')--O -0.937907 1.258611 + 3 (E')--O -0.579479 0.950093 + 4 (E')--O -0.579479 0.950093 + 5 (A2")--O -0.373690 1.102571 + 6 (A1')--V 0.194536 0.652265 + 7 (E')--V 0.268710 0.560091 + 8 (E')--V 0.268710 0.560091 + 9 (E')--V 0.612196 1.117649 + 10 (E')--V 0.612196 1.117649 + 11 (A2")--V 0.672128 1.892833 + 12 (A1')--V 0.692537 1.557872 + 13 (E')--V 0.898356 2.140093 + 14 (E')--V 0.898356 2.140093 + 15 (A1')--V 1.056953 2.031704 + 16 (E")--V 1.186140 1.712264 + 17 (E")--V 1.186140 1.712264 + 18 (A2')--V 1.619810 1.986116 + 19 (E')--V 1.721028 2.240727 + 20 (E')--V 1.721028 2.240727 + 21 (A1')--V 1.758708 2.353467 + 22 (A2")--V 1.866918 2.299610 + 23 (E")--V 2.121601 2.539114 + 24 (E")--V 2.121601 2.539114 + 25 (E')--V 2.394258 3.059632 + 26 (E')--V 2.394258 3.059632 + 27 (A1')--V 2.793347 4.036560 + 28 (E')--V 2.861836 4.441580 + 29 (E')--V 2.861836 4.441580 + Total kinetic energy from orbitals= 4.058588223718D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.542413 -0.542413 1.084826 + 2 Atom -0.066081 0.062803 0.003277 + 3 Atom 0.030582 -0.033860 0.003277 + 4 Atom 0.030582 -0.033860 0.003277 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom -0.055808 0.000000 0.000000 + 4 Atom 0.055808 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.5424 -72.787 -25.972 -24.279 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.5424 -72.787 -25.972 -24.279 0.0000 1.0000 0.0000 + Bcc 1.0848 145.573 51.944 48.558 0.0000 0.0000 1.0000 + + Baa -0.0661 -35.258 -12.581 -11.761 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000 + Bcc 0.0628 33.509 11.957 11.177 0.0000 1.0000 0.0000 + + Baa -0.0661 -35.258 -12.581 -11.761 0.5000 0.8660 0.0000 + 3 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000 + Bcc 0.0628 33.509 11.957 11.177 0.8660 -0.5000 0.0000 + + Baa -0.0661 -35.258 -12.581 -11.761 -0.5000 0.8660 0.0000 + 4 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000 + Bcc 0.0628 33.509 11.957 11.177 0.8660 0.5000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:47:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H3(2)\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.08130823\H, + 1,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES64L-G09R + evD.01\State=2-A2"\HF=-39.5596343\MP2=-39.6905114\MP3=-39.7100379\PUHF + =-39.5596343\PMP2-0=-39.6905114\MP4SDQ=-39.7126779\CCSD=-39.7133138\CC + SD(T)=-39.7159474\RMSD=3.469e-09\PG=D03H [O(C1),3C2(H1)]\\@ + + + MAN IS THE MEASURE OF ALL THINGS. + -- PROTAGORAS (5TH CENTURY B.C.) + Job cpu time: 0 days 0 hours 0 minutes 8.8 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:47:31 2019. diff --git a/G09/Molecules/VDZ/CH3.xyz b/G09/Molecules/VDZ/CH3.xyz new file mode 100644 index 0000000..0ba6f79 --- /dev/null +++ b/G09/Molecules/VDZ/CH3.xyz @@ -0,0 +1,7 @@ +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/G09/Molecules/VDZ/CH3Cl.inp b/G09/Molecules/VDZ/CH3Cl.inp new file mode 100644 index 0000000..c188fb5 --- /dev/null +++ b/G09/Molecules/VDZ/CH3Cl.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/G09/Molecules/VDZ/CH3Cl.out b/G09/Molecules/VDZ/CH3Cl.out new file mode 100644 index 0000000..e203815 --- /dev/null +++ b/G09/Molecules/VDZ/CH3Cl.out @@ -0,0 +1,2154 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3Cl.inp + Output=CH3Cl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39849.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39850. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:47:31 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + Cl 1 CCl + H 1 CH 2 HCCl + H 1 CH 2 HCCl 3 120. 0 + H 1 CH 2 HCCl 3 240. 0 + Variables: + CCl 1.79886 + CH 1.08881 + HCCl 108.3078 + + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 35 1 1 1 + AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 + NucSpn= 0 3 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.798856 + 3 1 0 1.033698 0.000000 -0.342019 + 4 1 0 -0.516849 -0.895209 -0.342019 + 5 1 0 -0.516849 0.895209 -0.342019 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 Cl 1.798856 0.000000 + 3 H 1.088811 2.377369 0.000000 + 4 H 1.088811 2.377369 1.790418 0.000000 + 5 H 1.088811 2.377369 1.790418 1.790418 0.000000 + Stoichiometry CH3Cl + Framework group C3V[C3(CCl),3SGV(H)] + Deg. of freedom 3 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.136712 + 2 17 0 0.000000 0.000000 0.662145 + 3 1 0 0.000000 1.033698 -1.478731 + 4 1 0 0.895209 -0.516849 -1.478731 + 5 1 0 -0.895209 -0.516849 -1.478731 + --------------------------------------------------------------------- + Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532 + Leave Link 202 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 87 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.148073696472 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.148073696472 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.148073696472 + 0.5500000000D+00 0.1000000000D+01 + Atom Cl2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 1.251272403095 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 1.251272403095 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 1.251272403095 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.251272403095 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 1.251272403095 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 1.251272403095 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 1.251272403095 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.251272403095 + 0.6000000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 1.953407058067 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 1.953407058067 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 P 1 bf 35 - 37 0.000000000000 1.953407058067 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 18 S 3 bf 38 - 38 1.691700136218 -0.976703529034 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 19 S 1 bf 39 - 39 1.691700136218 -0.976703529034 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 20 P 1 bf 40 - 42 1.691700136218 -0.976703529034 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 21 S 3 bf 43 - 43 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 22 S 1 bf 44 - 44 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 23 P 1 bf 45 - 47 -1.691700136218 -0.976703529034 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of A' symmetry. + There are 15 symmetry adapted cartesian basis functions of A" symmetry. + There are 32 symmetry adapted basis functions of A' symmetry. + There are 15 symmetry adapted basis functions of A" symmetry. + 47 basis functions, 125 primitive gaussians, 49 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.9927639643 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 47 RedAO= T EigKep= 2.37D-02 NBF= 32 15 + NBsUse= 47 1.00D-06 EigRej= -1.00D+00 NBFU= 32 15 + Leave Link 302 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -498.761337407081 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) + (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) + (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1544690. + IVT= 26587 IEndB= 26587 NGot= 33554432 MDV= 32873607 + LenX= 32873607 LenY= 32870765 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -499.043267668794 + DIIS: error= 4.29D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -499.043267668794 IErMin= 1 ErrMin= 4.29D-02 + ErrMax= 4.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 1.07D-01 + IDIUse=3 WtCom= 5.71D-01 WtEn= 4.29D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.700 Goal= None Shift= 0.000 + GapD= 0.700 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.89D-03 MaxDP=9.66D-02 OVMax= 1.26D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -499.104424073472 Delta-E= -0.061156404678 Rises=F Damp=F + DIIS: error= 1.37D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -499.104424073472 IErMin= 2 ErrMin= 1.37D-02 + ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 1.07D-01 + IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 + Coeff-Com: 0.208D+00 0.792D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.179D+00 0.821D+00 + Gap= 0.613 Goal= None Shift= 0.000 + RMSDP=2.15D-03 MaxDP=2.92D-02 DE=-6.12D-02 OVMax= 4.04D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -499.116889169509 Delta-E= -0.012465096037 Rises=F Damp=F + DIIS: error= 2.90D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -499.116889169509 IErMin= 3 ErrMin= 2.90D-03 + ErrMax= 2.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-04 BMatP= 1.35D-02 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 + Coeff-Com: -0.208D-01 0.151D+00 0.870D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.202D-01 0.146D+00 0.874D+00 + Gap= 0.602 Goal= None Shift= 0.000 + RMSDP=5.40D-04 MaxDP=7.68D-03 DE=-1.25D-02 OVMax= 1.37D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -499.117768805675 Delta-E= -0.000879636166 Rises=F Damp=F + DIIS: error= 5.13D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -499.117768805675 IErMin= 4 ErrMin= 5.13D-04 + ErrMax= 5.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 7.45D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 + Coeff-Com: -0.178D-02-0.314D-01-0.340D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D-02-0.312D-01-0.339D-01 0.107D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=9.40D-05 MaxDP=1.03D-03 DE=-8.80D-04 OVMax= 1.99D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -499.117793420968 Delta-E= -0.000024615293 Rises=F Damp=F + DIIS: error= 9.54D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -499.117793420968 IErMin= 5 ErrMin= 9.54D-05 + ErrMax= 9.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-07 BMatP= 1.41D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-02-0.820D-02-0.476D-01-0.141D+00 0.120D+01 + Coeff: 0.131D-02-0.820D-02-0.476D-01-0.141D+00 0.120D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=4.21D-05 MaxDP=6.37D-04 DE=-2.46D-05 OVMax= 1.00D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -499.117796002404 Delta-E= -0.000002581436 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -499.117796002404 IErMin= 6 ErrMin= 2.58D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 9.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-03 0.383D-02 0.192D-01 0.999D-02-0.427D+00 0.139D+01 + Coeff: -0.431D-03 0.383D-02 0.192D-01 0.999D-02-0.427D+00 0.139D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=1.73D-04 DE=-2.58D-06 OVMax= 2.68D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -499.117796148959 Delta-E= -0.000000146555 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -499.117796148959 IErMin= 7 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 4.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.548D-04 0.539D-03 0.292D-02 0.558D-02-0.692D-01 0.448D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.548D-04 0.539D-03 0.292D-02 0.558D-02-0.692D-01 0.448D-01 + Coeff: 0.102D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=2.32D-05 DE=-1.47D-07 OVMax= 3.82D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -499.117796153441 Delta-E= -0.000000004482 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -499.117796153441 IErMin= 8 ErrMin= 1.34D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D-04-0.260D-03-0.117D-02-0.453D-03 0.296D-01-0.983D-01 + Coeff-Com: -0.389D-01 0.111D+01 + Coeff: 0.191D-04-0.260D-03-0.117D-02-0.453D-03 0.296D-01-0.983D-01 + Coeff: -0.389D-01 0.111D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=5.29D-07 MaxDP=5.23D-06 DE=-4.48D-09 OVMax= 9.84D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -499.117796153701 Delta-E= -0.000000000259 Rises=F Damp=F + DIIS: error= 1.93D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -499.117796153701 IErMin= 9 ErrMin= 1.93D-07 + ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 1.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-05 0.310D-04 0.120D-03-0.239D-03-0.252D-02 0.140D-01 + Coeff-Com: -0.228D-01-0.165D+00 0.118D+01 + Coeff: -0.172D-05 0.310D-04 0.120D-03-0.239D-03-0.252D-02 0.140D-01 + Coeff: -0.228D-01-0.165D+00 0.118D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=7.09D-08 MaxDP=6.04D-07 DE=-2.59D-10 OVMax= 1.09D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -499.117796153704 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.19D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -499.117796153704 IErMin=10 ErrMin= 1.19D-08 + ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 1.65D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.531D-07-0.167D-05-0.562D-05 0.357D-04 0.954D-04-0.113D-02 + Coeff-Com: 0.397D-02 0.129D-01-0.174D+00 0.116D+01 + Coeff: 0.531D-07-0.167D-05-0.562D-05 0.357D-04 0.954D-04-0.113D-02 + Coeff: 0.397D-02 0.129D-01-0.174D+00 0.116D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=4.63D-09 MaxDP=4.61D-08 DE=-3.52D-12 OVMax= 5.32D-08 + + SCF Done: E(ROHF) = -499.117796154 A.U. after 10 cycles + NFock= 10 Conv=0.46D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.990844462170D+02 PE=-1.288592551846D+03 EE= 2.393975455109D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:47:32 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.80D-04 + Largest core mixing into a valence orbital is 1.00D-04 + Largest valence mixing into a core orbital is 2.80D-04 + Largest core mixing into a valence orbital is 1.00D-04 + Range of M.O.s used for correlation: 7 47 + NBasis= 47 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 41 NOA= 7 NOB= 7 NVA= 34 NVB= 34 + Singles contribution to E2= -0.2330600257D-15 + Leave Link 801 at Mon Mar 25 23:47:32 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33328085 + LASXX= 104568 LTotXX= 104568 LenRXX= 221076 + LTotAB= 116508 MaxLAS= 303933 LenRXY= 0 + NonZer= 325644 LenScr= 917504 LnRSAI= 303933 + LnScr1= 786432 LExtra= 0 Total= 2228945 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33328085 + LASXX= 104568 LTotXX= 104568 LenRXX= 184976 + LTotAB= 80408 MaxLAS= 303933 LenRXY= 0 + NonZer= 289544 LenScr= 786432 LnRSAI= 303933 + LnScr1= 786432 LExtra= 0 Total= 2061773 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1242979007D-01 E2= -0.3367799255D-01 + alpha-beta T2 = 0.7716476036D-01 E2= -0.2177630060D+00 + beta-beta T2 = 0.1242979007D-01 E2= -0.3367799255D-01 + ANorm= 0.1049773471D+01 + E2 = -0.2851189911D+00 EUMP2 = -0.49940291514476D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.49911779615D+03 E(PMP2)= -0.49940291514D+03 + Leave Link 804 at Mon Mar 25 23:47:33 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1475649. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.32228545D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9764877D-02 conv= 1.00D-05. + RLE energy= -0.2798802939 + E3= -0.26891792D-01 EROMP3= -0.49942980694D+03 + E4(SDQ)= -0.28282611D-02 ROMP4(SDQ)= -0.49943263520D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27978224 E(Corr)= -499.39757839 + NORM(A)= 0.10478455D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.9500354D-01 conv= 1.00D-05. + RLE energy= -0.2849390911 + DE(Corr)= -0.30621541 E(CORR)= -499.42401156 Delta=-2.64D-02 + NORM(A)= 0.10495228D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3835401D-01 conv= 1.00D-05. + RLE energy= -0.3009494173 + DE(Corr)= -0.30746239 E(CORR)= -499.42525855 Delta=-1.25D-03 + NORM(A)= 0.10558073D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6625229D-01 conv= 1.00D-05. + RLE energy= -0.3158207591 + DE(Corr)= -0.31135360 E(CORR)= -499.42914976 Delta=-3.89D-03 + NORM(A)= 0.10629670D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1633460D-02 conv= 1.00D-05. + RLE energy= -0.3149530127 + DE(Corr)= -0.31528525 E(CORR)= -499.43308141 Delta=-3.93D-03 + NORM(A)= 0.10625906D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.8484624D-03 conv= 1.00D-05. + RLE energy= -0.3151209764 + DE(Corr)= -0.31507235 E(CORR)= -499.43286851 Delta= 2.13D-04 + NORM(A)= 0.10626904D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.8416737D-04 conv= 1.00D-05. + RLE energy= -0.3151199731 + DE(Corr)= -0.31512012 E(CORR)= -499.43291627 Delta=-4.78D-05 + NORM(A)= 0.10626909D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3182568D-04 conv= 1.00D-05. + RLE energy= -0.3151200379 + DE(Corr)= -0.31512035 E(CORR)= -499.43291651 Delta=-2.34D-07 + NORM(A)= 0.10626907D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5176515D-05 conv= 1.00D-05. + RLE energy= -0.3151199395 + DE(Corr)= -0.31511988 E(CORR)= -499.43291603 Delta= 4.72D-07 + NORM(A)= 0.10626908D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1999154D-05 conv= 1.00D-05. + RLE energy= -0.3151199861 + DE(Corr)= -0.31511996 E(CORR)= -499.43291611 Delta=-7.79D-08 + NORM(A)= 0.10626908D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1798206D-06 conv= 1.00D-05. + RLE energy= -0.3151199845 + DE(Corr)= -0.31511997 E(CORR)= -499.43291613 Delta=-1.55D-08 + NORM(A)= 0.10626908D+01 + CI/CC converged in 11 iterations to DelEn=-1.55D-08 Conv= 1.00D-07 ErrA1= 3.18D-06 Conv= 1.00D-05 + Largest amplitude= 4.92D-02 + Time for triples= 7.82 seconds. + T4(CCSD)= -0.73150631D-02 + T5(CCSD)= 0.17685914D-03 + CCSD(T)= -0.49944005433D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:47:59 2019, MaxMem= 33554432 cpu: 12.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) + (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) + (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -104.81653 -11.29948 -10.54305 -8.01061 -8.00722 + Alpha occ. eigenvalues -- -8.00722 -1.12221 -0.91504 -0.61590 -0.61590 + Alpha occ. eigenvalues -- -0.53867 -0.43234 -0.43234 + Alpha virt. eigenvalues -- 0.16719 0.22236 0.24289 0.24289 0.58337 + Alpha virt. eigenvalues -- 0.58337 0.59416 0.72547 0.78393 0.78393 + Alpha virt. eigenvalues -- 0.84729 0.84729 0.85630 0.93402 0.93402 + Alpha virt. eigenvalues -- 0.97806 1.00752 1.00752 1.24205 1.34430 + Alpha virt. eigenvalues -- 1.34430 1.49407 1.64071 1.84751 1.84751 + Alpha virt. eigenvalues -- 1.93997 1.99703 1.99703 2.16349 2.40576 + Alpha virt. eigenvalues -- 2.40576 2.72961 2.75325 2.75325 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (A1)--O (A1)--O (E)--O + Eigenvalues -- -104.81653 -11.29948 -10.54305 -8.01061 -8.00722 + 1 1 C 1S 0.00000 0.99737 -0.00023 0.00014 0.00000 + 2 2S -0.00004 0.01803 -0.00047 -0.00011 0.00000 + 3 3S 0.00021 -0.00870 0.00327 0.00009 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00006 + 6 4PZ -0.00001 0.00043 -0.00008 -0.00029 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00031 + 9 5PZ 0.00017 -0.00055 0.00292 -0.00012 0.00000 + 10 6D 0 -0.00001 -0.00049 -0.00042 -0.00026 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00009 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 1.00143 -0.00004 -0.27920 -0.00148 0.00000 + 16 2S -0.00496 0.00004 1.03689 0.00542 0.00000 + 17 3S 0.00086 -0.00017 0.03632 -0.00080 0.00000 + 18 4S -0.00067 0.00156 -0.01389 0.00033 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.99971 + 21 5PZ -0.00005 0.00004 -0.00482 0.99911 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00049 + 24 6PZ -0.00001 -0.00029 -0.00124 0.00234 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00145 + 27 7PZ 0.00017 -0.00075 0.00327 0.00071 0.00000 + 28 8D 0 -0.00002 -0.00010 -0.00021 -0.00033 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00029 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00003 0.00012 -0.00048 -0.00004 0.00010 + 34 2S 0.00002 0.00133 0.00059 -0.00001 -0.00003 + 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 3PY 0.00000 0.00028 -0.00006 0.00002 -0.00001 + 37 3PZ -0.00001 -0.00012 -0.00012 0.00002 -0.00008 + 38 4 H 1S -0.00003 0.00012 -0.00048 -0.00004 -0.00005 + 39 2S 0.00002 0.00133 0.00059 -0.00001 0.00002 + 40 3PX 0.00000 0.00024 -0.00005 0.00001 0.00002 + 41 3PY 0.00000 -0.00014 0.00003 -0.00001 0.00003 + 42 3PZ -0.00001 -0.00012 -0.00012 0.00002 0.00004 + 43 5 H 1S -0.00003 0.00012 -0.00048 -0.00004 -0.00005 + 44 2S 0.00002 0.00133 0.00059 -0.00001 0.00002 + 45 3PX 0.00000 -0.00024 0.00005 -0.00001 -0.00002 + 46 3PY 0.00000 -0.00014 0.00003 -0.00001 0.00003 + 47 3PZ -0.00001 -0.00012 -0.00012 0.00002 0.00004 + 6 7 8 9 10 + (E)--O (A1)--O (A1)--O (E)--O (E)--O + Eigenvalues -- -8.00722 -1.12221 -0.91504 -0.61590 -0.61590 + 1 1 C 1S 0.00000 -0.10494 0.15479 0.00000 0.00000 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0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.059067 0.000000 + 2 Cl -0.199289 0.000000 + 3 H 0.086119 0.000000 + 4 H 0.086119 0.000000 + 5 H 0.086119 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.199289 0.000000 + 2 Cl -0.199289 0.000000 + Electronic spatial extent (au): = 132.1189 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.2268 Tot= 2.2268 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.8466 YY= -19.8466 ZZ= -18.0676 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.5930 YY= -0.5930 ZZ= 1.1860 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.7727 ZZZ= 1.4339 XYY= 0.0000 + XXY= -0.7727 XXZ= -0.9259 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9259 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -27.2315 YYYY= -27.2315 ZZZZ= -115.8664 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1984 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.0772 XXZZ= -23.8839 YYZZ= -23.8839 + XXYZ= 1.1984 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.099276396429D+01 E-N=-1.288592552159D+03 KE= 4.990844462170D+02 + Symmetry A' KE= 4.513230216053D+02 + Symmetry A" KE= 4.776142461174D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -104.816526 137.133333 + 2 (A1)--O -11.299483 16.030336 + 3 (A1)--O -10.543047 21.786531 + 4 (A1)--O -8.010613 20.627077 + 5 (E)--O -8.007224 20.649064 + 6 (E)--O -8.007224 20.649064 + 7 (A1)--O -1.122214 2.408382 + 8 (A1)--O -0.915037 1.858517 + 9 (E)--O -0.615896 1.050512 + 10 (E)--O -0.615896 1.050512 + 11 (A1)--O -0.538672 1.936623 + 12 (E)--O -0.432338 2.181137 + 13 (E)--O -0.432338 2.181137 + 14 (A1)--V 0.167193 1.016417 + 15 (A1)--V 0.222359 1.415459 + 16 (E)--V 0.242894 0.584374 + 17 (E)--V 0.242894 0.584374 + 18 (E)--V 0.583365 1.288969 + 19 (E)--V 0.583365 1.288969 + 20 (A1)--V 0.594160 1.540269 + 21 (A1)--V 0.725469 3.070975 + 22 (E)--V 0.783927 3.060792 + 23 (E)--V 0.783927 3.060792 + 24 (E)--V 0.847288 2.104942 + 25 (E)--V 0.847288 2.104942 + 26 (A1)--V 0.856304 2.557705 + 27 (E)--V 0.934018 1.892215 + 28 (E)--V 0.934018 1.892215 + 29 (A1)--V 0.978063 2.927372 + 30 (E)--V 1.007517 2.083741 + 31 (E)--V 1.007517 2.083741 + 32 (A1)--V 1.242050 2.504960 + 33 (E)--V 1.344296 2.072845 + 34 (E)--V 1.344296 2.072845 + 35 (A1)--V 1.494072 3.016917 + 36 (A2)--V 1.640714 2.030918 + 37 (E)--V 1.847515 2.382467 + 38 (E)--V 1.847515 2.382467 + 39 (A1)--V 1.939975 3.000643 + 40 (E)--V 1.997031 2.615928 + 41 (E)--V 1.997031 2.615928 + 42 (A1)--V 2.163495 2.720927 + 43 (E)--V 2.405764 2.925640 + 44 (E)--V 2.405764 2.925640 + 45 (A1)--V 2.729610 4.140749 + 46 (E)--V 2.753254 4.439118 + 47 (E)--V 2.753254 4.439118 + Total kinetic energy from orbitals= 4.990844462170D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:47:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H3Cl1\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\Cl,1,1.79885648\H + ,1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120.,0\H,1, + 1.08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1 + \HF=-499.1177962\MP2=-499.4029151\MP3=-499.4298069\PUHF=-499.1177962\P + MP2-0=-499.4029151\MP4SDQ=-499.4326352\CCSD=-499.4329161\CCSD(T)=-499. + 4400543\RMSD=4.628e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@ + + + LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. + Job cpu time: 0 days 0 hours 0 minutes 14.4 seconds. + File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:47:59 2019. diff --git a/G09/Molecules/VDZ/CH3Cl.xyz b/G09/Molecules/VDZ/CH3Cl.xyz new file mode 100644 index 0000000..388aac6 --- /dev/null +++ b/G09/Molecules/VDZ/CH3Cl.xyz @@ -0,0 +1,10 @@ +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/G09/Molecules/VDZ/CH3SH.inp b/G09/Molecules/VDZ/CH3SH.inp new file mode 100644 index 0000000..e0d5c85 --- /dev/null +++ b/G09/Molecules/VDZ/CH3SH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Molecules/VDZ/CH3SH.out b/G09/Molecules/VDZ/CH3SH.out new file mode 100644 index 0000000..d38e391 --- /dev/null +++ b/G09/Molecules/VDZ/CH3SH.out @@ -0,0 +1,2475 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3SH.inp + Output=CH3SH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39851.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39852. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:47:59 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:47:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 92 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 -0.090635670085 2.193060453655 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 -0.090635670085 2.193060453655 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 -0.090635670085 2.193060453655 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom S2 Shell 7 S 9 bf 15 - 15 -0.090635670085 -1.263985693276 0.000000000000 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 8 S 8 bf 16 - 16 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 9 S 8 bf 17 - 17 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 10 S 1 bf 18 - 18 -0.090635670085 -1.263985693276 0.000000000000 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 11 P 6 bf 19 - 21 -0.090635670085 -1.263985693276 0.000000000000 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 12 P 6 bf 22 - 24 -0.090635670085 -1.263985693276 0.000000000000 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 13 P 1 bf 25 - 27 -0.090635670085 -1.263985693276 0.000000000000 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 14 D 1 bf 28 - 32 -0.090635670085 -1.263985693276 0.000000000000 + 0.4790000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 2.433116402610 -1.578496271018 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 2.433116402610 -1.578496271018 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 P 1 bf 35 - 37 2.433116402610 -1.578496271018 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 18 S 3 bf 38 - 38 -2.072954395657 2.762352079608 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 19 S 1 bf 39 - 39 -2.072954395657 2.762352079608 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 20 P 1 bf 40 - 42 -2.072954395657 2.762352079608 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 21 S 3 bf 43 - 43 0.816911367463 2.940776280946 1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 22 S 1 bf 44 - 44 0.816911367463 2.940776280946 1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 23 P 1 bf 45 - 47 0.816911367463 2.940776280946 1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 24 S 3 bf 48 - 48 0.816911367463 2.940776280946 -1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 25 S 1 bf 49 - 49 0.816911367463 2.940776280946 -1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 26 P 1 bf 50 - 52 0.816911367463 2.940776280946 -1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + There are 38 symmetry adapted cartesian basis functions of A' symmetry. + There are 16 symmetry adapted cartesian basis functions of A" symmetry. + There are 36 symmetry adapted basis functions of A' symmetry. + There are 16 symmetry adapted basis functions of A" symmetry. + 52 basis functions, 132 primitive gaussians, 54 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 52 RedAO= T EigKep= 2.05D-02 NBF= 36 16 + NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 36 16 + Leave Link 302 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.479890162877 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1877412. + IVT= 28118 IEndB= 28118 NGot= 33554432 MDV= 32546585 + LenX= 32546585 LenY= 32543228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -437.628312923654 + DIIS: error= 3.64D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.628312923654 IErMin= 1 ErrMin= 3.64D-02 + ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 + IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.598 Goal= None Shift= 0.000 + GapD= 0.598 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.25D-03 MaxDP=1.10D-01 OVMax= 1.25D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -437.707158966163 Delta-E= -0.078846042509 Rises=F Damp=F + DIIS: error= 1.54D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.707158966163 IErMin= 2 ErrMin= 1.54D-02 + ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 1.20D-01 + IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 + Coeff-Com: 0.237D+00 0.763D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.200D+00 0.800D+00 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=2.15D-03 MaxDP=3.31D-02 DE=-7.88D-02 OVMax= 4.12D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -437.724599074304 Delta-E= -0.017440108141 Rises=F Damp=F + DIIS: error= 3.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.724599074304 IErMin= 3 ErrMin= 3.22D-03 + ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-04 BMatP= 1.79D-02 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 + Coeff-Com: -0.241D-01 0.124D+00 0.900D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.233D-01 0.120D+00 0.904D+00 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=4.86D-04 MaxDP=7.29D-03 DE=-1.74D-02 OVMax= 1.08D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -437.725507477847 Delta-E= -0.000908403543 Rises=F Damp=F + DIIS: error= 6.44D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.725507477847 IErMin= 4 ErrMin= 6.44D-04 + ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 7.49D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 + Coeff-Com: -0.190D-03-0.319D-01-0.867D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.189D-03-0.317D-01-0.861D-01 0.112D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=9.24D-05 MaxDP=8.50D-04 DE=-9.08D-04 OVMax= 1.87D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -437.725532506808 Delta-E= -0.000025028960 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.725532506808 IErMin= 5 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 1.25D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: 0.963D-03-0.677D-02-0.450D-01-0.717D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.962D-03-0.676D-02-0.449D-01-0.716D-01 0.112D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=3.45D-05 MaxDP=5.23D-04 DE=-2.50D-05 OVMax= 7.05D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -437.725534340546 Delta-E= -0.000001833738 Rises=F Damp=F + DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.725534340546 IErMin= 6 ErrMin= 1.76D-05 + ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 6.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 + Coeff: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=8.10D-06 MaxDP=6.86D-05 DE=-1.83D-06 OVMax= 1.57D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -437.725534422904 Delta-E= -0.000000082358 Rises=F Damp=F + DIIS: error= 6.91D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -437.725534422904 IErMin= 7 ErrMin= 6.91D-06 + ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 + Coeff-Com: 0.108D+01 + Coeff: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 + Coeff: 0.108D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=2.42D-05 DE=-8.24D-08 OVMax= 4.81D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -437.725534428988 Delta-E= -0.000000006084 Rises=F Damp=F + DIIS: error= 1.66D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -437.725534428988 IErMin= 8 ErrMin= 1.66D-06 + ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 + Coeff-Com: -0.178D+00 0.124D+01 + Coeff: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 + Coeff: -0.178D+00 0.124D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=6.81D-07 MaxDP=7.37D-06 DE=-6.08D-09 OVMax= 1.58D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -437.725534429473 Delta-E= -0.000000000485 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -437.725534429473 IErMin= 9 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-12 BMatP= 1.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 + Coeff-Com: -0.156D-01-0.275D+00 0.127D+01 + Coeff: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 + Coeff: -0.156D-01-0.275D+00 0.127D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=1.46D-06 DE=-4.85D-10 OVMax= 3.10D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -437.725534429488 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.66D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -437.725534429488 IErMin=10 ErrMin= 4.66D-08 + ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 5.68D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 + Coeff-Com: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 + Coeff: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 + Coeff: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.07D-08 MaxDP=2.24D-07 DE=-1.47D-11 OVMax= 4.43D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -437.725534429489 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.41D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -437.725534429489 IErMin=11 ErrMin= 1.41D-08 + ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 1.88D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 + Coeff-Com: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 + Coeff: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 + Coeff: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=6.12D-09 MaxDP=6.23D-08 DE=-1.82D-12 OVMax= 1.15D-07 + + SCF Done: E(ROHF) = -437.725534429 A.U. after 11 cycles + NFock= 11 Conv=0.61D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.376441995462D+02 PE=-1.152224314456D+03 EE= 2.208086560233D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:48:01 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.23D-04 + Largest core mixing into a valence orbital is 1.23D-04 + Largest valence mixing into a core orbital is 3.23D-04 + Largest core mixing into a valence orbital is 1.23D-04 + Range of M.O.s used for correlation: 7 52 + NBasis= 52 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.7145214981D-15 + Leave Link 801 at Mon Mar 25 23:48:01 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33315231 + LASXX= 151259 LTotXX= 151259 LenRXX= 317498 + LTotAB= 166239 MaxLAS= 417634 LenRXY= 0 + NonZer= 468757 LenScr= 1310720 LnRSAI= 417634 + LnScr1= 1179648 LExtra= 0 Total= 3225500 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33315231 + LASXX= 151259 LTotXX= 151259 LenRXX= 271093 + LTotAB= 119834 MaxLAS= 417634 LenRXY= 0 + NonZer= 422352 LenScr= 1179648 LnRSAI= 417634 + LnScr1= 1179648 LExtra= 0 Total= 3048023 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1272285609D-01 E2= -0.3178183908D-01 + alpha-beta T2 = 0.8443774832D-01 E2= -0.2224565155D+00 + beta-beta T2 = 0.1272285609D-01 E2= -0.3178183908D-01 + ANorm= 0.1053510067D+01 + E2 = -0.2860201936D+00 EUMP2 = -0.43801155462312D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43772553443D+03 E(PMP2)= -0.43801155462D+03 + Leave Link 804 at Mon Mar 25 23:48:02 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1801064. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.36916326D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9808426D-02 conv= 1.00D-05. + RLE energy= -0.2802724595 + E3= -0.31050719D-01 EROMP3= -0.43804260534D+03 + E4(SDQ)= -0.36977518D-02 ROMP4(SDQ)= -0.43804630309D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28015459 E(Corr)= -438.00568902 + NORM(A)= 0.10512090D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4704080D-01 conv= 1.00D-05. + RLE energy= -0.2859971183 + DE(Corr)= -0.31066281 E(CORR)= -438.03619724 Delta=-3.05D-02 + NORM(A)= 0.10532854D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8555279D-01 conv= 1.00D-05. + RLE energy= -0.3060553735 + DE(Corr)= -0.31208948 E(CORR)= -438.03762391 Delta=-1.43D-03 + NORM(A)= 0.10619098D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7369407D-01 conv= 1.00D-05. + RLE energy= -0.3208262754 + DE(Corr)= -0.31710189 E(CORR)= -438.04263632 Delta=-5.01D-03 + NORM(A)= 0.10696815D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.8041968D-03 conv= 1.00D-05. + RLE energy= -0.3212050962 + DE(Corr)= -0.32108717 E(CORR)= -438.04662160 Delta=-3.99D-03 + NORM(A)= 0.10699495D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1648076D-03 conv= 1.00D-05. + RLE energy= -0.3211899946 + DE(Corr)= -0.32118988 E(CORR)= -438.04672431 Delta=-1.03D-04 + NORM(A)= 0.10699532D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.6471746D-04 conv= 1.00D-05. + RLE energy= -0.3211906720 + DE(Corr)= -0.32118996 E(CORR)= -438.04672439 Delta=-8.26D-08 + NORM(A)= 0.10699551D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6415871D-04 conv= 1.00D-05. + RLE energy= -0.3211905325 + DE(Corr)= -0.32119089 E(CORR)= -438.04672532 Delta=-9.30D-07 + NORM(A)= 0.10699548D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.3016071D-05 conv= 1.00D-05. + RLE energy= -0.3211901760 + DE(Corr)= -0.32119024 E(CORR)= -438.04672467 Delta= 6.50D-07 + NORM(A)= 0.10699548D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0498506D-05 conv= 1.00D-05. + RLE energy= -0.3211903353 + DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta=-9.00D-08 + NORM(A)= 0.10699549D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9287768D-06 conv= 1.00D-05. + RLE energy= -0.3211903455 + DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta= 8.92D-10 + NORM(A)= 0.10699550D+01 + CI/CC converged in 11 iterations to DelEn= 8.92D-10 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05 + Largest amplitude= 3.81D-02 + Time for triples= 12.47 seconds. + T4(CCSD)= -0.83989251D-02 + T5(CCSD)= 0.17251635D-03 + CCSD(T)= -0.43805495117D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 17.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148 + Alpha occ. eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908 + Alpha occ. eigenvalues -- -0.52369 -0.45423 -0.35386 + Alpha virt. eigenvalues -- 0.15719 0.19638 0.24414 0.25035 0.25064 + Alpha virt. eigenvalues -- 0.50753 0.57139 0.58444 0.61704 0.68996 + Alpha virt. eigenvalues -- 0.71777 0.78823 0.79279 0.83342 0.85250 + Alpha virt. eigenvalues -- 0.87135 0.88506 0.89647 0.91455 1.17668 + Alpha virt. eigenvalues -- 1.25269 1.30740 1.33786 1.42533 1.66133 + Alpha virt. eigenvalues -- 1.71197 1.72052 1.87116 1.87774 1.90798 + Alpha virt. eigenvalues -- 1.98686 2.00726 2.21037 2.36570 2.41124 + Alpha virt. eigenvalues -- 2.43056 2.73938 2.76920 2.78685 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- 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27 28 29 30 + 26 7PY 0.17338 + 27 7PZ 0.00000 0.65645 + 28 8D 0 0.00000 0.00000 0.00453 + 29 8D+1 0.00000 0.00000 0.00000 0.00037 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00145 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00028 0.00000 0.00436 0.00000 0.00000 + 34 2S 0.00021 0.00000 0.00048 0.00000 0.00000 + 35 3PX 0.00001 0.00000 0.00030 0.00000 0.00000 + 36 3PY 0.00127 0.00000 0.00002 0.00000 0.00000 + 37 3PZ 0.00000 0.00509 0.00000 0.00017 -0.00001 + 38 4 H 1S -0.00369 0.00000 0.00013 0.00000 0.00000 + 39 2S -0.00650 0.00000 0.00008 0.00000 0.00000 + 40 3PX -0.00013 0.00000 0.00001 0.00000 0.00000 + 41 3PY 0.00061 0.00000 0.00002 0.00000 0.00000 + 42 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00001 + 43 5 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029 + 44 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025 + 45 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000 + 46 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001 + 47 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 + 48 6 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029 + 49 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025 + 50 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000 + 51 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001 + 52 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 8D+2 0.01671 + 32 8D-2 0.00000 0.00214 + 33 3 H 1S 0.01657 0.00065 0.36443 + 34 2S 0.00236 0.00012 0.09534 0.06064 + 35 3PX 0.00092 0.00006 0.00000 0.00000 0.00276 + 36 3PY -0.00006 0.00003 0.00000 0.00000 0.00000 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00015 0.00066 0.00001 0.00064 0.00000 + 39 2S -0.00053 0.00059 0.00066 0.00250 0.00003 + 40 3PX 0.00001 0.00002 0.00000 0.00002 0.00000 + 41 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000 + 44 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002 + 45 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 46 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 48 6 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000 + 49 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002 + 50 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 51 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000 + 52 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 36 37 38 39 40 + 36 3PY 0.00026 + 37 3PZ 0.00000 0.00083 + 38 4 H 1S 0.00000 0.00000 0.37258 + 39 2S 0.00000 0.00000 0.08204 0.04456 + 40 3PX 0.00000 0.00000 0.00000 0.00000 0.00231 + 41 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032 + 44 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007 + 45 3PX 0.00000 0.00000 0.00066 0.00034 0.00008 + 46 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004 + 48 6 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032 + 49 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007 + 50 3PX 0.00000 0.00000 0.00066 0.00034 0.00008 + 51 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 52 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004 + 41 42 43 44 45 + 41 3PY 0.00041 + 42 3PZ 0.00000 0.00036 + 43 5 H 1S 0.00001 0.00034 0.37562 + 44 2S 0.00002 0.00024 0.08633 0.05105 + 45 3PX 0.00000 0.00002 0.00000 0.00000 0.00075 + 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 48 6 H 1S 0.00001 0.00034 -0.00238 -0.00767 0.00000 + 49 2S 0.00002 0.00024 -0.00767 -0.00736 0.00000 + 50 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 3PZ 0.00000 0.00001 0.00059 0.00016 0.00000 + 46 47 48 49 50 + 46 3PY 0.00048 + 47 3PZ 0.00000 0.00186 + 48 6 H 1S 0.00000 0.00059 0.37562 + 49 2S 0.00000 0.00016 0.08633 0.05105 + 50 3PX 0.00000 0.00000 0.00000 0.00000 0.00075 + 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 + 51 52 + 51 3PY 0.00048 + 52 3PZ 0.00000 0.00186 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99859 0.99929 0.99929 0.00000 + 2 2S 0.65158 0.32579 0.32579 0.00000 + 3 3S 0.48677 0.24338 0.24338 0.00000 + 4 4PX 0.70119 0.35059 0.35059 0.00000 + 5 4PY 0.58648 0.29324 0.29324 0.00000 + 6 4PZ 0.70333 0.35166 0.35166 0.00000 + 7 5PX 0.35124 0.17562 0.17562 0.00000 + 8 5PY 0.29437 0.14718 0.14718 0.00000 + 9 5PZ 0.32858 0.16429 0.16429 0.00000 + 10 6D 0 0.01206 0.00603 0.00603 0.00000 + 11 6D+1 0.00848 0.00424 0.00424 0.00000 + 12 6D-1 0.01453 0.00726 0.00726 0.00000 + 13 6D+2 0.01712 0.00856 0.00856 0.00000 + 14 6D-2 0.00613 0.00306 0.00306 0.00000 + 15 2 S 1S 2.00009 1.00005 1.00005 0.00000 + 16 2S 2.00503 1.00252 1.00252 0.00000 + 17 3S 0.89644 0.44822 0.44822 0.00000 + 18 4S 0.90764 0.45382 0.45382 0.00000 + 19 5PX 1.99568 0.99784 0.99784 0.00000 + 20 5PY 1.99549 0.99774 0.99774 0.00000 + 21 5PZ 1.99764 0.99882 0.99882 0.00000 + 22 6PX 0.67474 0.33737 0.33737 0.00000 + 23 6PY 0.66355 0.33178 0.33178 0.00000 + 24 6PZ 0.97876 0.48938 0.48938 0.00000 + 25 7PX 0.49899 0.24950 0.24950 0.00000 + 26 7PY 0.42434 0.21217 0.21217 0.00000 + 27 7PZ 0.99801 0.49901 0.49901 0.00000 + 28 8D 0 0.01526 0.00763 0.00763 0.00000 + 29 8D+1 0.00052 0.00026 0.00026 0.00000 + 30 8D-1 0.00662 0.00331 0.00331 0.00000 + 31 8D+2 0.05764 0.02882 0.02882 0.00000 + 32 8D-2 0.00960 0.00480 0.00480 0.00000 + 33 3 H 1S 0.70991 0.35495 0.35495 0.00000 + 34 2S 0.18549 0.09274 0.09274 0.00000 + 35 3PX 0.02135 0.01067 0.01067 0.00000 + 36 3PY 0.00342 0.00171 0.00171 0.00000 + 37 3PZ 0.00914 0.00457 0.00457 0.00000 + 38 4 H 1S 0.74473 0.37237 0.37237 0.00000 + 39 2S 0.14931 0.07465 0.07465 0.00000 + 40 3PX 0.02050 0.01025 0.01025 0.00000 + 41 3PY 0.00546 0.00273 0.00273 0.00000 + 42 3PZ 0.00547 0.00274 0.00274 0.00000 + 43 5 H 1S 0.74790 0.37395 0.37395 0.00000 + 44 2S 0.15022 0.07511 0.07511 0.00000 + 45 3PX 0.00843 0.00422 0.00422 0.00000 + 46 3PY 0.00613 0.00307 0.00307 0.00000 + 47 3PZ 0.01670 0.00835 0.00835 0.00000 + 48 6 H 1S 0.74790 0.37395 0.37395 0.00000 + 49 2S 0.15022 0.07511 0.07511 0.00000 + 50 3PX 0.00843 0.00422 0.00422 0.00000 + 51 3PY 0.00613 0.00307 0.00307 0.00000 + 52 3PZ 0.01670 0.00835 0.00835 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.662395 0.293132 -0.026929 0.410214 0.410806 0.410806 + 2 S 0.293132 15.602054 0.340160 -0.034415 -0.037441 -0.037441 + 3 H -0.026929 0.340160 0.619593 0.003862 -0.003692 -0.003692 + 4 H 0.410214 -0.034415 0.003862 0.584309 -0.019251 -0.019251 + 5 H 0.410806 -0.037441 -0.003692 -0.019251 0.602414 -0.023456 + 6 H 0.410806 -0.037441 -0.003692 -0.019251 -0.023456 0.602414 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.160425 0.000000 + 2 S -0.126049 0.000000 + 3 H 0.070699 0.000000 + 4 H 0.074533 0.000000 + 5 H 0.070621 0.000000 + 6 H 0.070621 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.055350 0.000000 + 2 S -0.055350 0.000000 + Electronic spatial extent (au): = 145.4729 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.8536 Y= 1.4293 Z= 0.0000 Tot= 1.6648 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.1807 YY= -20.4228 ZZ= -22.4982 + XY= -1.3745 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5199 YY= 0.2777 ZZ= -1.7976 + XY= -1.3745 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.9683 YYY= -0.4044 ZZZ= 0.0000 XYY= 1.4885 + XXY= -0.2086 XXZ= 0.0000 XZZ= 0.9061 YZZ= 2.3832 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -33.6639 YYYY= -134.3217 ZZZZ= -34.2713 XXXY= -0.7294 + XXXZ= 0.0000 YYYX= 0.6136 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.3446 XXZZ= -12.0844 YYZZ= -28.3481 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5361 + N-N= 5.604592445669D+01 E-N=-1.152224314399D+03 KE= 4.376441995462D+02 + Symmetry A' KE= 3.970722362093D+02 + Symmetry A" KE= 4.057196333688D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.948367 121.177531 + 2 O -11.265311 16.028898 + 3 O -8.950861 18.704756 + 4 O -6.632955 17.577100 + 5 O -6.631478 17.587485 + 6 O -6.629104 17.604826 + 7 O -1.033035 1.650217 + 8 O -0.865329 1.733519 + 9 O -0.604110 1.062641 + 10 O -0.589077 0.968833 + 11 O -0.523688 1.335552 + 12 O -0.454228 1.678419 + 13 O -0.353856 1.712323 + 14 V 0.157188 0.832453 + 15 V 0.196379 1.089962 + 16 V 0.244143 1.048351 + 17 V 0.250345 0.662289 + 18 V 0.250636 0.577748 + 19 V 0.507533 1.267792 + 20 V 0.571388 1.321623 + 21 V 0.584442 1.252308 + 22 V 0.617042 1.375775 + 23 V 0.689956 2.819277 + 24 V 0.717768 2.747752 + 25 V 0.788226 1.649231 + 26 V 0.792788 2.770808 + 27 V 0.833417 2.314164 + 28 V 0.852498 1.881887 + 29 V 0.871355 2.004731 + 30 V 0.885058 2.425071 + 31 V 0.896471 1.749952 + 32 V 0.914547 2.221113 + 33 V 1.176677 2.365026 + 34 V 1.252687 2.249127 + 35 V 1.307401 1.897036 + 36 V 1.337865 2.019485 + 37 V 1.425332 2.231208 + 38 V 1.661333 2.036954 + 39 V 1.711971 2.167839 + 40 V 1.720522 2.249349 + 41 V 1.871158 2.373609 + 42 V 1.877739 2.399854 + 43 V 1.907984 2.896948 + 44 V 1.986863 2.611151 + 45 V 2.007262 2.603227 + 46 V 2.210365 2.715574 + 47 V 2.365701 3.684504 + 48 V 2.411238 2.896679 + 49 V 2.430565 3.021880 + 50 V 2.739383 4.142917 + 51 V 2.769205 4.445990 + 52 V 2.786853 4.432293 + Total kinetic energy from orbitals= 4.376441995462D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4S1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939003\H,2 + ,1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0\X,1,1. + ,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1,1.0906 + 9821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=-4 + 37.7255344\MP2=-438.0115546\MP3=-438.0426053\PUHF=-437.7255344\PMP2-0= + -438.0115546\MP4SDQ=-438.0463031\CCSD=-438.0467248\CCSD(T)=-438.054951 + 2\RMSD=6.123e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY + WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. + Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. + File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:48:39 2019. diff --git a/G09/Molecules/VDZ/CH3SH.xyz b/G09/Molecules/VDZ/CH3SH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Molecules/VDZ/CH3SH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Molecules/VDZ/CH4.inp b/G09/Molecules/VDZ/CH4.inp new file mode 100644 index 0000000..df475df --- /dev/null +++ b/G09/Molecules/VDZ/CH4.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/G09/Molecules/VDZ/CH4.out b/G09/Molecules/VDZ/CH4.out new file mode 100644 index 0000000..2e05f19 --- /dev/null +++ b/G09/Molecules/VDZ/CH4.out @@ -0,0 +1,1460 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4.inp + Output=CH4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39853.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39854. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:48:39 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 RCH + H 1 RCH 2 109.47122 + H 1 RCH 2 109.47122 3 109.47122 1 + H 1 RCH 2 109.47122 3 109.47122 -1 + Variables: + RCH 1.09185 + + 5 tetrahedral angles replaced. + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + 5 tetrahedral angles replaced. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 1 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.091854 + 3 1 0 1.029410 0.000000 -0.363951 + 4 1 0 -0.514705 0.891495 -0.363951 + 5 1 0 -0.514705 -0.891495 -0.363951 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.091854 0.000000 + 3 H 1.091854 1.782990 0.000000 + 4 H 1.091854 1.782990 1.782990 0.000000 + 5 H 1.091854 1.782990 1.782990 1.782990 0.000000 + Stoichiometry CH4 + Framework group TD[O(C),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.630382 0.630382 0.630382 + 3 1 0 -0.630382 -0.630382 0.630382 + 4 1 0 0.630382 -0.630382 -0.630382 + 5 1 0 -0.630382 0.630382 -0.630382 + --------------------------------------------------------------------- + Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648 + Leave Link 202 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 42 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 1.191249925884 1.191249925884 1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 1.191249925884 1.191249925884 1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 1.191249925884 1.191249925884 1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 -1.191249925884 -1.191249925884 1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 -1.191249925884 -1.191249925884 1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 -1.191249925884 -1.191249925884 1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 13 S 3 bf 25 - 25 1.191249925884 -1.191249925884 -1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 14 S 1 bf 26 - 26 1.191249925884 -1.191249925884 -1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 15 P 1 bf 27 - 29 1.191249925884 -1.191249925884 -1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 16 S 3 bf 30 - 30 -1.191249925884 1.191249925884 -1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 17 S 1 bf 31 - 31 -1.191249925884 1.191249925884 -1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 18 P 1 bf 32 - 34 -1.191249925884 1.191249925884 -1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B3 symmetry. + There are 10 symmetry adapted basis functions of A symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + There are 8 symmetry adapted basis functions of B3 symmetry. + 34 basis functions, 61 primitive gaussians, 35 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.4125731779 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 34 RedAO= T EigKep= 3.13D-02 NBF= 10 8 8 8 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 8 8 8 + Leave Link 302 at Mon Mar 25 23:48:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:48:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -40.3682240425133 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) + (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) + (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:48:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1040371. + IVT= 23235 IEndB= 23235 NGot= 33554432 MDV= 33439926 + LenX= 33439926 LenY= 33438260 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -40.0777339413843 + DIIS: error= 7.47D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.0777339413843 IErMin= 1 ErrMin= 7.47D-02 + ErrMax= 7.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-01 BMatP= 1.19D-01 + IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.655 Goal= None Shift= 0.000 + GapD= 0.655 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=9.97D-03 MaxDP=1.28D-01 OVMax= 1.44D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -40.1804363695854 Delta-E= -0.102702428201 Rises=F Damp=F + DIIS: error= 2.95D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -40.1804363695854 IErMin= 2 ErrMin= 2.95D-02 + ErrMax= 2.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.19D-01 + IDIUse=3 WtCom= 7.05D-01 WtEn= 2.95D-01 + Coeff-Com: 0.265D+00 0.735D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.187D+00 0.813D+00 + Gap= 0.745 Goal= None Shift= 0.000 + RMSDP=3.00D-03 MaxDP=3.43D-02 DE=-1.03D-01 OVMax= 4.27D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -40.1983026512469 Delta-E= -0.017866281662 Rises=F Damp=F + DIIS: error= 3.97D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.1983026512469 IErMin= 3 ErrMin= 3.97D-03 + ErrMax= 3.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-04 BMatP= 1.87D-02 + IDIUse=3 WtCom= 9.60D-01 WtEn= 3.97D-02 + Coeff-Com: -0.349D-01 0.409D-01 0.994D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.335D-01 0.393D-01 0.994D+00 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=4.67D-04 MaxDP=5.11D-03 DE=-1.79D-02 OVMax= 6.68D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -40.1987016020764 Delta-E= -0.000398950829 Rises=F Damp=F + DIIS: error= 4.38D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.1987016020764 IErMin= 4 ErrMin= 4.38D-04 + ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 3.23D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03 + Coeff-Com: 0.945D-02-0.276D-01-0.344D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.940D-02-0.274D-01-0.342D+00 0.136D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=1.02D-04 MaxDP=6.49D-04 DE=-3.99D-04 OVMax= 1.10D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -40.1987088199823 Delta-E= -0.000007217906 Rises=F Damp=F + DIIS: error= 2.59D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -40.1987088199823 IErMin= 5 ErrMin= 2.59D-05 + ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 3.38D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.195D-02 0.602D-02 0.759D-01-0.348D+00 0.127D+01 + Coeff: -0.195D-02 0.602D-02 0.759D-01-0.348D+00 0.127D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=7.31D-05 DE=-7.22D-06 OVMax= 9.71D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -40.1987088665663 Delta-E= -0.000000046584 Rises=F Damp=F + DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -40.1987088665663 IErMin= 6 ErrMin= 1.19D-06 + ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 2.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-03-0.412D-03-0.542D-02 0.251D-01-0.101D+00 0.108D+01 + Coeff: 0.143D-03-0.412D-03-0.542D-02 0.251D-01-0.101D+00 0.108D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=5.13D-07 MaxDP=3.05D-06 DE=-4.66D-08 OVMax= 2.47D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -40.1987088666102 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -40.1987088666102 IErMin= 7 ErrMin= 1.43D-07 + ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-13 BMatP= 2.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-05-0.155D-04-0.137D-03 0.608D-03-0.217D-02-0.121D+00 + Coeff-Com: 0.112D+01 + Coeff: 0.306D-05-0.155D-04-0.137D-03 0.608D-03-0.217D-02-0.121D+00 + Coeff: 0.112D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=8.12D-08 MaxDP=4.63D-07 DE=-4.39D-11 OVMax= 3.82D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -40.1987088666112 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.49D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -40.1987088666112 IErMin= 8 ErrMin= 1.49D-08 + ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-15 BMatP= 5.40D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D-06 0.578D-06 0.810D-06-0.747D-05 0.979D-04 0.177D-01 + Coeff-Com: -0.193D+00 0.118D+01 + Coeff: 0.105D-06 0.578D-06 0.810D-06-0.747D-05 0.979D-04 0.177D-01 + Coeff: -0.193D+00 0.118D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=4.48D-09 MaxDP=2.74D-08 DE=-1.03D-12 OVMax= 2.49D-08 + + SCF Done: E(ROHF) = -40.1987088666 A.U. after 8 cycles + NFock= 8 Conv=0.45D-08 -V/T= 2.0026 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.009294573940D+01 PE=-1.197462981280D+02 EE= 2.604207034406D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:48:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.02D-04 + Largest core mixing into a valence orbital is 3.33D-05 + Largest valence mixing into a core orbital is 1.02D-04 + Largest core mixing into a valence orbital is 3.33D-05 + Range of M.O.s used for correlation: 2 34 + NBasis= 34 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 33 NOA= 4 NOB= 4 NVA= 29 NVB= 29 + Singles contribution to E2= -0.1362081808D-16 + Leave Link 801 at Mon Mar 25 23:48:41 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33363018 + LASXX= 15951 LTotXX= 15951 LenRXX= 33648 + LTotAB= 17697 MaxLAS= 38016 LenRXY= 0 + NonZer= 49599 LenScr= 720896 LnRSAI= 38016 + LnScr1= 720896 LExtra= 0 Total= 1513456 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33363018 + LASXX= 15951 LTotXX= 15951 LenRXX= 29676 + LTotAB= 13725 MaxLAS= 38016 LenRXY= 0 + NonZer= 45627 LenScr= 720896 LnRSAI= 38016 + LnScr1= 720896 LExtra= 0 Total= 1509484 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5316762541D-02 E2= -0.1513272699D-01 + alpha-beta T2 = 0.4377862457D-01 E2= -0.1310469667D+00 + beta-beta T2 = 0.5316762541D-02 E2= -0.1513272699D-01 + ANorm= 0.1026845728D+01 + E2 = -0.1613124206D+00 EUMP2 = -0.40360021287243D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.40198708867D+02 E(PMP2)= -0.40360021287D+02 + Leave Link 804 at Mon Mar 25 23:48:41 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1000888. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.22897327D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1933176D-02 conv= 1.00D-05. + RLE energy= -0.1587436981 + E3= -0.20287038D-01 EROMP3= -0.40380308325D+02 + E4(SDQ)= -0.28151149D-02 ROMP4(SDQ)= -0.40383123440D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15870213 E(Corr)= -40.357410999 + NORM(A)= 0.10259414D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8982581D-01 conv= 1.00D-05. + RLE energy= -0.1613051492 + DE(Corr)= -0.17865573 E(CORR)= -40.377364595 Delta=-2.00D-02 + NORM(A)= 0.10267927D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7246308D-01 conv= 1.00D-05. + RLE energy= -0.1785222638 + DE(Corr)= -0.17922633 E(CORR)= -40.377935197 Delta=-5.71D-04 + NORM(A)= 0.10335371D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.0282765D-02 conv= 1.00D-05. + RLE energy= -0.1851348041 + DE(Corr)= -0.18323316 E(CORR)= -40.381942026 Delta=-4.01D-03 + NORM(A)= 0.10367147D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.2593824D-03 conv= 1.00D-05. + RLE energy= -0.1854281116 + DE(Corr)= -0.18490155 E(CORR)= -40.383610417 Delta=-1.67D-03 + NORM(A)= 0.10368752D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.2676988D-03 conv= 1.00D-05. + RLE energy= -0.1848374256 + DE(Corr)= -0.18497639 E(CORR)= -40.383685254 Delta=-7.48D-05 + NORM(A)= 0.10365922D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1366421D-04 conv= 1.00D-05. + RLE energy= -0.1848403279 + DE(Corr)= -0.18483925 E(CORR)= -40.383548121 Delta= 1.37D-04 + NORM(A)= 0.10365934D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.9588572D-05 conv= 1.00D-05. + RLE energy= -0.1848398142 + DE(Corr)= -0.18483987 E(CORR)= -40.383548737 Delta=-6.16D-07 + NORM(A)= 0.10365932D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.5105673D-06 conv= 1.00D-05. + RLE energy= -0.1848397918 + DE(Corr)= -0.18483978 E(CORR)= -40.383548650 Delta= 8.73D-08 + NORM(A)= 0.10365932D+01 + CI/CC converged in 9 iterations to DelEn= 8.73D-08 Conv= 1.00D-07 ErrA1= 3.51D-06 Conv= 1.00D-05 + Largest amplitude= 2.52D-02 + Time for triples= 12.27 seconds. + T4(CCSD)= -0.38048756D-02 + T5(CCSD)= 0.88007025D-04 + CCSD(T)= -0.40387265518D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:49:27 2019, MaxMem= 33554432 cpu: 14.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) + (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) + (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.21707 -0.94124 -0.54210 -0.54210 -0.54210 + Alpha virt. eigenvalues -- 0.19279 0.27373 0.27373 0.27373 0.58957 + Alpha virt. eigenvalues -- 0.58957 0.58957 0.88824 0.88824 0.88824 + Alpha virt. eigenvalues -- 0.93143 1.13127 1.13127 1.25613 1.68437 + Alpha virt. eigenvalues -- 1.68437 1.68437 1.89166 1.89166 1.89166 + Alpha virt. eigenvalues -- 2.20942 2.20942 2.20942 2.54029 2.54029 + Alpha virt. eigenvalues -- 2.74328 2.79018 2.79018 2.79018 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O + Eigenvalues -- -11.21707 -0.94124 -0.54210 -0.54210 -0.54210 + 1 1 C 1S 0.99729 -0.18797 0.00000 0.00000 0.00000 + 2 2S 0.01853 0.36381 0.00000 0.00000 0.00000 + 3 3S -0.00818 0.23870 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.42306 0.00000 + 5 4PY 0.00000 0.00000 0.42306 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.42306 + 7 5PX 0.00000 0.00000 0.00000 0.19806 0.00000 + 8 5PY 0.00000 0.00000 0.19806 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.19806 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.02701 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.02701 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.02701 + 15 2 H 1S 0.00000 0.18454 0.22441 0.22441 0.22441 + 16 2S 0.00123 0.02853 0.09393 0.09393 0.09393 + 17 3PX 0.00025 -0.01508 -0.01184 0.00121 -0.01184 + 18 3PY 0.00025 -0.01508 0.00121 -0.01184 -0.01184 + 19 3PZ 0.00025 -0.01508 -0.01184 -0.01184 0.00121 + 20 3 H 1S 0.00000 0.18454 -0.22441 -0.22441 0.22441 + 21 2S 0.00123 0.02853 -0.09393 -0.09393 0.09393 + 22 3PX -0.00025 0.01508 -0.01184 0.00121 0.01184 + 23 3PY -0.00025 0.01508 0.00121 -0.01184 0.01184 + 24 3PZ 0.00025 -0.01508 0.01184 0.01184 0.00121 + 25 4 H 1S 0.00000 0.18454 -0.22441 0.22441 -0.22441 + 26 2S 0.00123 0.02853 -0.09393 0.09393 -0.09393 + 27 3PX 0.00025 -0.01508 0.01184 0.00121 0.01184 + 28 3PY -0.00025 0.01508 0.00121 0.01184 -0.01184 + 29 3PZ -0.00025 0.01508 -0.01184 0.01184 0.00121 + 30 5 H 1S 0.00000 0.18454 0.22441 -0.22441 -0.22441 + 31 2S 0.00123 0.02853 0.09393 -0.09393 -0.09393 + 32 3PX -0.00025 0.01508 0.01184 0.00121 -0.01184 + 33 3PY 0.00025 -0.01508 0.00121 0.01184 0.01184 + 34 3PZ -0.00025 0.01508 0.01184 -0.01184 0.00121 + 6 7 8 9 10 + (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 0.19279 0.27373 0.27373 0.27373 0.58957 + 1 1 C 1S -0.12926 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.07236 0.00000 0.00000 0.00000 0.00000 + 3 3S 2.34949 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.29834 0.00000 0.00000 + 5 4PY 0.00000 0.29834 0.00000 0.00000 -0.30302 + 6 4PZ 0.00000 0.00000 0.00000 0.29834 0.00000 + 7 5PX 0.00000 0.00000 1.41251 0.00000 0.00000 + 8 5PY 0.00000 1.41251 0.00000 0.00000 1.20957 + 9 5PZ 0.00000 0.00000 0.00000 1.41251 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.02324 0.00000 0.00000 -0.12569 + 12 6D-1 0.00000 0.00000 0.02324 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.02324 0.00000 + 15 2 H 1S -0.01092 -0.02930 -0.02930 -0.02930 -0.47941 + 16 2S -0.84729 -1.30541 -1.30541 -1.30541 0.04142 + 17 3PX 0.00796 0.01033 0.01028 0.01033 -0.01571 + 18 3PY 0.00796 0.01028 0.01033 0.01033 0.01583 + 19 3PZ 0.00796 0.01033 0.01033 0.01028 -0.01571 + 20 3 H 1S -0.01092 0.02930 0.02930 -0.02930 0.47941 + 21 2S -0.84729 1.30541 1.30541 -1.30541 -0.04142 + 22 3PX -0.00796 0.01033 0.01028 -0.01033 -0.01571 + 23 3PY -0.00796 0.01028 0.01033 -0.01033 0.01583 + 24 3PZ 0.00796 -0.01033 -0.01033 0.01028 0.01571 + 25 4 H 1S -0.01092 0.02930 -0.02930 0.02930 0.47941 + 26 2S -0.84729 1.30541 -1.30541 1.30541 -0.04142 + 27 3PX 0.00796 -0.01033 0.01028 -0.01033 0.01571 + 28 3PY -0.00796 0.01028 -0.01033 0.01033 0.01583 + 29 3PZ -0.00796 0.01033 -0.01033 0.01028 -0.01571 + 30 5 H 1S -0.01092 -0.02930 0.02930 0.02930 -0.47941 + 31 2S -0.84729 -1.30541 1.30541 1.30541 0.04142 + 32 3PX -0.00796 -0.01033 0.01028 0.01033 0.01571 + 33 3PY 0.00796 0.01028 -0.01033 -0.01033 0.01583 + 34 3PZ -0.00796 -0.01033 0.01033 0.01028 0.01571 + 11 12 13 14 15 + (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 0.58957 0.58957 0.88824 0.88824 0.88824 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 -0.30302 0.00000 0.00000 -0.83958 + 5 4PY 0.00000 0.00000 -0.83958 0.00000 0.00000 + 6 4PZ -0.30302 0.00000 0.00000 -0.83958 0.00000 + 7 5PX 0.00000 1.20957 0.00000 0.00000 1.72164 + 8 5PY 0.00000 0.00000 1.72164 0.00000 0.00000 + 9 5PZ 1.20957 0.00000 0.00000 1.72164 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.33844 0.00000 0.00000 + 12 6D-1 0.00000 -0.12569 0.00000 0.00000 0.33844 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 -0.12569 0.00000 0.00000 0.33844 0.00000 + 15 2 H 1S -0.47941 -0.47941 0.20253 0.20253 0.20253 + 16 2S 0.04142 0.04142 -1.04177 -1.04177 -1.04177 + 17 3PX -0.01571 0.01583 0.12619 0.12619 0.04885 + 18 3PY -0.01571 -0.01571 0.04885 0.12619 0.12619 + 19 3PZ 0.01583 -0.01571 0.12619 0.04885 0.12619 + 20 3 H 1S -0.47941 0.47941 -0.20253 0.20253 -0.20253 + 21 2S 0.04142 -0.04142 1.04177 -1.04177 1.04177 + 22 3PX 0.01571 0.01583 0.12619 -0.12619 0.04885 + 23 3PY 0.01571 -0.01571 0.04885 -0.12619 0.12619 + 24 3PZ 0.01583 0.01571 -0.12619 0.04885 -0.12619 + 25 4 H 1S 0.47941 -0.47941 -0.20253 -0.20253 0.20253 + 26 2S -0.04142 0.04142 1.04177 1.04177 -1.04177 + 27 3PX 0.01571 0.01583 -0.12619 -0.12619 0.04885 + 28 3PY -0.01571 0.01571 0.04885 0.12619 -0.12619 + 29 3PZ 0.01583 0.01571 0.12619 0.04885 -0.12619 + 30 5 H 1S 0.47941 0.47941 0.20253 -0.20253 -0.20253 + 31 2S -0.04142 -0.04142 -1.04177 1.04177 1.04177 + 32 3PX -0.01571 0.01583 -0.12619 0.12619 0.04885 + 33 3PY 0.01571 0.01571 0.04885 -0.12619 -0.12619 + 34 3PZ 0.01583 -0.01571 -0.12619 0.04885 0.12619 + 16 17 18 19 20 + (A1)--V (E)--V (E)--V (A1)--V (T1)--V + Eigenvalues -- 0.93143 1.13127 1.13127 1.25613 1.68437 + 1 1 C 1S 0.08980 0.00000 0.00000 -0.10555 0.00000 + 2 2S -0.82308 0.00000 0.00000 -1.83356 0.00000 + 3 3S 1.24338 0.00000 0.00000 4.95135 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.50962 -0.15130 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.15130 0.50962 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000 + 16 2S -0.49485 0.00000 0.00000 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0.00783 + 29 3PZ 0.00054 0.00040 0.00009 -0.00023 0.00783 + 30 5 H 1S -0.01581 -0.00280 0.00306 -0.00306 -0.01631 + 31 2S -0.00801 -0.00191 0.00054 -0.00054 -0.01581 + 32 3PX -0.00191 -0.00005 0.00009 -0.00009 0.00306 + 33 3PY -0.00054 -0.00009 -0.00023 0.00040 -0.00306 + 34 3PZ 0.00054 0.00009 0.00040 -0.00023 -0.00280 + 26 27 28 29 30 + 26 2S 0.02728 + 27 3PX -0.00254 0.00051 + 28 3PY 0.00254 -0.00034 0.00051 + 29 3PZ 0.00254 -0.00034 0.00034 0.00051 + 30 5 H 1S -0.01581 -0.00306 0.00306 -0.00280 0.18513 + 31 2S -0.00801 -0.00054 0.00054 -0.00191 0.06850 + 32 3PX 0.00054 -0.00023 0.00040 0.00009 0.00783 + 33 3PY -0.00054 0.00040 -0.00023 -0.00009 -0.00783 + 34 3PZ -0.00191 -0.00009 0.00009 -0.00005 0.00783 + 31 32 33 34 + 31 2S 0.02728 + 32 3PX 0.00254 0.00051 + 33 3PY -0.00254 -0.00034 0.00051 + 34 3PZ 0.00254 0.00034 -0.00034 0.00051 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05985 + 2 2S -0.02057 0.26540 + 3 3S -0.01905 0.13877 0.11409 + 4 4PX 0.00000 0.00000 0.00000 0.35796 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.35796 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08895 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08895 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 + 16 2S -0.00074 0.00983 0.01000 0.00960 0.00960 + 17 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 + 18 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 + 19 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 + 20 3 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 + 21 2S -0.00074 0.00983 0.01000 0.00960 0.00960 + 22 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 + 23 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 + 24 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 + 25 4 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 + 26 2S -0.00074 0.00983 0.01000 0.00960 0.00960 + 27 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 + 28 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 + 29 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 + 30 5 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 + 31 2S -0.00074 0.00983 0.01000 0.00960 0.00960 + 32 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 + 33 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 + 34 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 + 6 7 8 9 10 + 6 4PZ 0.35796 + 7 5PX 0.00000 0.07846 + 8 5PY 0.00000 0.00000 0.07846 + 9 5PZ 0.08895 0.00000 0.00000 0.07846 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 + 16 2S 0.00960 0.01144 0.01144 0.01144 0.00000 + 17 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 + 18 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 + 19 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 + 20 3 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 + 21 2S 0.00960 0.01144 0.01144 0.01144 0.00000 + 22 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 + 23 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 + 24 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 + 25 4 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 + 26 2S 0.00960 0.01144 0.01144 0.01144 0.00000 + 27 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 + 28 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 + 29 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 + 30 5 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 + 31 2S 0.00960 0.01144 0.01144 0.01144 0.00000 + 32 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 + 33 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 + 34 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00146 + 12 6D-1 0.00000 0.00146 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00146 + 15 2 H 1S 0.00283 0.00283 0.00000 0.00283 0.37027 + 16 2S 0.00023 0.00023 0.00000 0.00023 0.09383 + 17 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 18 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 19 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 20 3 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187 + 21 2S 0.00023 0.00023 0.00000 0.00023 -0.00714 + 22 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 23 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 24 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 25 4 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187 + 26 2S 0.00023 0.00023 0.00000 0.00023 -0.00714 + 27 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 28 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 29 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 30 5 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187 + 31 2S 0.00023 0.00023 0.00000 0.00023 -0.00714 + 32 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 33 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 34 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 16 17 18 19 20 + 16 2S 0.05457 + 17 3PX 0.00000 0.00102 + 18 3PY 0.00000 0.00000 0.00102 + 19 3PZ 0.00000 0.00000 0.00000 0.00102 + 20 3 H 1S -0.00714 0.00033 0.00033 0.00000 0.37027 + 21 2S -0.00801 0.00011 0.00011 0.00000 0.09383 + 22 3PX 0.00011 0.00002 0.00005 0.00000 0.00000 + 23 3PY 0.00011 0.00005 0.00002 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.00714 0.00000 0.00033 0.00033 -0.00187 + 26 2S -0.00801 0.00000 0.00011 0.00011 -0.00714 + 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00033 + 28 3PY 0.00011 0.00000 0.00002 0.00005 0.00000 + 29 3PZ 0.00011 0.00000 0.00005 0.00002 0.00033 + 30 5 H 1S -0.00714 0.00033 0.00000 0.00033 -0.00187 + 31 2S -0.00801 0.00011 0.00000 0.00011 -0.00714 + 32 3PX 0.00011 0.00002 0.00000 0.00005 0.00000 + 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00033 + 34 3PZ 0.00011 0.00005 0.00000 0.00002 0.00033 + 21 22 23 24 25 + 21 2S 0.05457 + 22 3PX 0.00000 0.00102 + 23 3PY 0.00000 0.00000 0.00102 + 24 3PZ 0.00000 0.00000 0.00000 0.00102 + 25 4 H 1S -0.00714 0.00033 0.00000 0.00033 0.37027 + 26 2S -0.00801 0.00011 0.00000 0.00011 0.09383 + 27 3PX 0.00011 0.00002 0.00000 0.00005 0.00000 + 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3PZ 0.00011 0.00005 0.00000 0.00002 0.00000 + 30 5 H 1S -0.00714 0.00000 0.00033 0.00033 -0.00187 + 31 2S -0.00801 0.00000 0.00011 0.00011 -0.00714 + 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00033 + 33 3PY 0.00011 0.00000 0.00002 0.00005 0.00033 + 34 3PZ 0.00011 0.00000 0.00005 0.00002 0.00000 + 26 27 28 29 30 + 26 2S 0.05457 + 27 3PX 0.00000 0.00102 + 28 3PY 0.00000 0.00000 0.00102 + 29 3PZ 0.00000 0.00000 0.00000 0.00102 + 30 5 H 1S -0.00714 0.00033 0.00033 0.00000 0.37027 + 31 2S -0.00801 0.00011 0.00011 0.00000 0.09383 + 32 3PX 0.00011 0.00002 0.00005 0.00000 0.00000 + 33 3PY 0.00011 0.00005 0.00002 0.00000 0.00000 + 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 + 31 2S 0.05457 + 32 3PX 0.00000 0.00102 + 33 3PY 0.00000 0.00000 0.00102 + 34 3PZ 0.00000 0.00000 0.00000 0.00102 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99856 0.99928 0.99928 0.00000 + 2 2S 0.63477 0.31738 0.31738 0.00000 + 3 3S 0.44752 0.22376 0.22376 0.00000 + 4 4PX 0.67469 0.33734 0.33734 0.00000 + 5 4PY 0.67469 0.33734 0.33734 0.00000 + 6 4PZ 0.67469 0.33734 0.33734 0.00000 + 7 5PX 0.33317 0.16659 0.16659 0.00000 + 8 5PY 0.33317 0.16659 0.16659 0.00000 + 9 5PZ 0.33317 0.16659 0.16659 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.01349 0.00674 0.00674 0.00000 + 12 6D-1 0.01349 0.00674 0.00674 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.01349 0.00674 0.00674 0.00000 + 15 2 H 1S 0.74572 0.37286 0.37286 0.00000 + 16 2S 0.18651 0.09326 0.09326 0.00000 + 17 3PX 0.01052 0.00526 0.00526 0.00000 + 18 3PY 0.01052 0.00526 0.00526 0.00000 + 19 3PZ 0.01052 0.00526 0.00526 0.00000 + 20 3 H 1S 0.74572 0.37286 0.37286 0.00000 + 21 2S 0.18651 0.09326 0.09326 0.00000 + 22 3PX 0.01052 0.00526 0.00526 0.00000 + 23 3PY 0.01052 0.00526 0.00526 0.00000 + 24 3PZ 0.01052 0.00526 0.00526 0.00000 + 25 4 H 1S 0.74572 0.37286 0.37286 0.00000 + 26 2S 0.18651 0.09326 0.09326 0.00000 + 27 3PX 0.01052 0.00526 0.00526 0.00000 + 28 3PY 0.01052 0.00526 0.00526 0.00000 + 29 3PZ 0.01052 0.00526 0.00526 0.00000 + 30 5 H 1S 0.74572 0.37286 0.37286 0.00000 + 31 2S 0.18651 0.09326 0.09326 0.00000 + 32 3PX 0.01052 0.00526 0.00526 0.00000 + 33 3PY 0.01052 0.00526 0.00526 0.00000 + 34 3PZ 0.01052 0.00526 0.00526 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 4.484938 0.414982 0.414982 0.414982 0.414982 + 2 H 0.414982 0.615549 -0.022249 -0.022249 -0.022249 + 3 H 0.414982 -0.022249 0.615549 -0.022249 -0.022249 + 4 H 0.414982 -0.022249 -0.022249 0.615549 -0.022249 + 5 H 0.414982 -0.022249 -0.022249 -0.022249 0.615549 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.144867 0.000000 + 2 H 0.036217 0.000000 + 3 H 0.036217 0.000000 + 4 H 0.036217 0.000000 + 5 H 0.036217 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 35.6813 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.3627 YY= -8.3627 ZZ= -8.3627 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.6372 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.1866 YYYY= -16.1866 ZZZZ= -16.1866 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.8937 XXZZ= -4.8937 YYZZ= -4.8937 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.341257317792D+01 E-N=-1.197462982158D+02 KE= 4.009294573940D+01 + Symmetry A KE= 3.449025812066D+01 + Symmetry B1 KE= 1.867562539580D+00 + Symmetry B2 KE= 1.867562539580D+00 + Symmetry B3 KE= 1.867562539580D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.217067 16.026483 + 2 (A1)--O -0.941242 1.218646 + 3 (T2)--O -0.542099 0.933781 + 4 (T2)--O -0.542099 0.933781 + 5 (T2)--O -0.542099 0.933781 + 6 (A1)--V 0.192792 0.611752 + 7 (T2)--V 0.273734 0.576193 + 8 (T2)--V 0.273734 0.576193 + 9 (T2)--V 0.273734 0.576193 + 10 (T2)--V 0.589571 1.110421 + 11 (T2)--V 0.589571 1.110421 + 12 (T2)--V 0.589571 1.110421 + 13 (T2)--V 0.888237 2.100534 + 14 (T2)--V 0.888237 2.100534 + 15 (T2)--V 0.888237 2.100534 + 16 (A1)--V 0.931429 2.200191 + 17 (E)--V 1.131269 1.626572 + 18 (E)--V 1.131269 1.626572 + 19 (A1)--V 1.256129 1.859007 + 20 (T1)--V 1.684370 2.035293 + 21 (T1)--V 1.684370 2.035293 + 22 (T1)--V 1.684370 2.035293 + 23 (T2)--V 1.891658 2.431391 + 24 (T2)--V 1.891658 2.431391 + 25 (T2)--V 1.891658 2.431391 + 26 (T2)--V 2.209419 2.667012 + 27 (T2)--V 2.209419 2.667012 + 28 (T2)--V 2.209419 2.667012 + 29 (E)--V 2.540292 2.987940 + 30 (E)--V 2.540292 2.987940 + 31 (A1)--V 2.743280 4.041853 + 32 (T2)--V 2.790175 4.415966 + 33 (T2)--V 2.790175 4.415966 + 34 (T2)--V 2.790175 4.415966 + Total kinetic energy from orbitals= 4.009294573940D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:49:27 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.09185419\H,1,1 + .09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47122063, + 1\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64L-G09Re + vD.01\State=1-A1\HF=-40.1987089\MP2=-40.3600213\MP3=-40.3803083\PUHF=- + 40.1987089\PMP2-0=-40.3600213\MP4SDQ=-40.3831234\CCSD=-40.3835486\CCSD + (T)=-40.3872655\RMSD=4.481e-09\PG=TD [O(C1),4C3(H1)]\\@ + + + HO! SUCH BUGS AND GOBLINS IN MY LIFE! + + -- HAMLET, ACT 5, SCENE 2 + Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:49:28 2019. diff --git a/G09/Molecules/VDZ/CH4.xyz b/G09/Molecules/VDZ/CH4.xyz new file mode 100644 index 0000000..3895f06 --- /dev/null +++ b/G09/Molecules/VDZ/CH4.xyz @@ -0,0 +1,8 @@ +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/G09/Molecules/VDZ/CH4O.inp b/G09/Molecules/VDZ/CH4O.inp new file mode 100644 index 0000000..645901b --- /dev/null +++ b/G09/Molecules/VDZ/CH4O.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Molecules/VDZ/CH4O.out b/G09/Molecules/VDZ/CH4O.out new file mode 100644 index 0000000..f10533a --- /dev/null +++ b/G09/Molecules/VDZ/CH4O.out @@ -0,0 +1,2230 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4O.inp + Output=CH4O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39855.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39856. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:49:28 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 -0.087909850439 1.245358447892 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 -0.087909850439 1.245358447892 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 -0.087909850439 1.245358447892 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 -0.087909850439 -1.429110438950 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 -0.087909850439 -1.429110438950 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 -0.087909850439 -1.429110438950 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 -0.087909850439 -1.429110438950 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 -2.064624975089 1.847465053989 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 -2.064624975089 1.847465053989 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 -2.064624975089 1.847465053989 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 1.641210976726 -1.985973206028 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 1.641210976726 -1.985973206028 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 1.641210976726 -1.985973206028 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 0.827075952253 2.049620488145 1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 0.827075952253 2.049620488145 1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 0.827075952253 2.049620488145 1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 0.827075952253 2.049620488145 -1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 0.827075952253 2.049620488145 -1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 0.827075952253 2.049620488145 -1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + There are 35 symmetry adapted cartesian basis functions of A' symmetry. + There are 15 symmetry adapted cartesian basis functions of A" symmetry. + There are 33 symmetry adapted basis functions of A' symmetry. + There are 15 symmetry adapted basis functions of A" symmetry. + 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 48 RedAO= T EigKep= 2.25D-02 NBF= 33 15 + NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 33 15 + Leave Link 302 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.211863490677 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1590936. + IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32814745 + LenX= 32814745 LenY= 32811804 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -114.944392314133 + DIIS: error= 4.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.944392314133 IErMin= 1 ErrMin= 4.33D-02 + ErrMax= 4.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01 + IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.605 Goal= None Shift= 0.000 + GapD= 0.605 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.94D-03 MaxDP=9.67D-02 OVMax= 9.87D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -115.029582071349 Delta-E= -0.085189757215 Rises=F Damp=F + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.029582071349 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-02 BMatP= 1.34D-01 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: 0.271D+00 0.729D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.221D+00 0.779D+00 + Gap= 0.646 Goal= None Shift= 0.000 + RMSDP=2.51D-03 MaxDP=3.94D-02 DE=-8.52D-02 OVMax= 3.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -115.048193797150 Delta-E= -0.018611725802 Rises=F Damp=F + DIIS: error= 3.52D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.048193797150 IErMin= 3 ErrMin= 3.52D-03 + ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 2.57D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 + Coeff-Com: -0.127D-01 0.139D+00 0.873D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.123D-01 0.134D+00 0.878D+00 + Gap= 0.625 Goal= None Shift= 0.000 + RMSDP=4.67D-04 MaxDP=9.08D-03 DE=-1.86D-02 OVMax= 8.05D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -115.049062664438 Delta-E= -0.000868867288 Rises=F Damp=F + DIIS: error= 7.53D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.049062664438 IErMin= 4 ErrMin= 7.53D-04 + ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 1.16D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03 + Coeff-Com: -0.962D-02 0.455D-02 0.195D+00 0.810D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.955D-02 0.452D-02 0.194D+00 0.811D+00 + Gap= 0.626 Goal= None Shift= 0.000 + RMSDP=1.23D-04 MaxDP=1.62D-03 DE=-8.69D-04 OVMax= 2.13D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -115.049112628722 Delta-E= -0.000049964284 Rises=F Damp=F + DIIS: error= 2.01D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.049112628722 IErMin= 5 ErrMin= 2.01D-04 + ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 5.21D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 + Coeff-Com: 0.104D-02-0.124D-01-0.732D-01-0.154D-02 0.109D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.103D-02-0.124D-01-0.731D-01-0.154D-02 0.109D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=4.48D-05 MaxDP=4.98D-04 DE=-5.00D-05 OVMax= 6.63D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -115.049116864103 Delta-E= -0.000004235381 Rises=F Damp=F + DIIS: error= 3.29D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.049116864103 IErMin= 6 ErrMin= 3.29D-05 + ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 2.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 + Coeff: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=1.17D-04 DE=-4.24D-06 OVMax= 1.89D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -115.049117041616 Delta-E= -0.000000177513 Rises=F Damp=F + DIIS: error= 7.64D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -115.049117041616 IErMin= 7 ErrMin= 7.64D-06 + ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 7.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 + Coeff-Com: 0.136D+01 + Coeff: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 + Coeff: 0.136D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=2.91D-06 MaxDP=4.16D-05 DE=-1.78D-07 OVMax= 6.29D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -115.049117051493 Delta-E= -0.000000009877 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -115.049117051493 IErMin= 8 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 + Coeff-Com: -0.565D+00 0.144D+01 + Coeff: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 + Coeff: -0.565D+00 0.144D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=5.90D-07 MaxDP=6.53D-06 DE=-9.88D-09 OVMax= 1.20D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -115.049117051808 Delta-E= -0.000000000315 Rises=F Damp=F + DIIS: error= 2.72D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -115.049117051808 IErMin= 9 ErrMin= 2.72D-07 + ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 + Coeff-Com: 0.114D+00-0.361D+00 0.127D+01 + Coeff: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 + Coeff: 0.114D+00-0.361D+00 0.127D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=5.50D-08 MaxDP=6.17D-07 DE=-3.15D-10 OVMax= 1.17D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -115.049117051813 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 5.95D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -115.049117051813 IErMin=10 ErrMin= 5.95D-08 + ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-14 BMatP= 1.84D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 + Coeff-Com: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 + Coeff: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 + Coeff: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.28D-08 MaxDP=1.36D-07 DE=-4.69D-12 OVMax= 2.64D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -115.049117051813 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.61D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -115.049117051813 IErMin=11 ErrMin= 9.61D-09 + ErrMax= 9.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 9.59D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 + Coeff-Com: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 + Coeff: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 + Coeff: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=2.68D-09 MaxDP=2.58D-08 DE=-2.27D-13 OVMax= 3.91D-08 + + SCF Done: E(ROHF) = -115.049117052 A.U. after 11 cycles + NFock= 11 Conv=0.27D-08 -V/T= 2.0011 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.149251374342D+02 PE=-3.518091593661D+02 EE= 8.152298689871D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:49:29 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Range of M.O.s used for correlation: 3 48 + NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.1365853016D-15 + Leave Link 801 at Mon Mar 25 23:49:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33334360 + LASXX= 151259 LTotXX= 151259 LenRXX= 317498 + LTotAB= 166239 MaxLAS= 355488 LenRXY= 0 + NonZer= 468757 LenScr= 1310720 LnRSAI= 355488 + LnScr1= 1048576 LExtra= 0 Total= 3032282 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33334360 + LASXX= 151259 LTotXX= 151259 LenRXX= 271093 + LTotAB= 119834 MaxLAS= 355488 LenRXY= 0 + NonZer= 422352 LenScr= 1179648 LnRSAI= 355488 + LnScr1= 1048576 LExtra= 0 Total= 2854805 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1135754418D-01 E2= -0.3996419094D-01 + alpha-beta T2 = 0.7409986582D-01 E2= -0.2587528790D+00 + beta-beta T2 = 0.1135754418D-01 E2= -0.3996419094D-01 + ANorm= 0.1047289336D+01 + E2 = -0.3386812609D+00 EUMP2 = -0.11538779831274D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11504911705D+03 E(PMP2)= -0.11538779831D+03 + Leave Link 804 at Mon Mar 25 23:49:30 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1534200. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.24183327D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.5103631D-02 conv= 1.00D-05. + RLE energy= -0.3341445252 + E3= -0.19584995D-01 EROMP3= -0.11540738331D+03 + E4(SDQ)= -0.49216684D-02 ROMP4(SDQ)= -0.11541230498D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33408293 E(Corr)= -115.38319998 + NORM(A)= 0.10458937D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1870225D-01 conv= 1.00D-05. + RLE energy= -0.3367859987 + DE(Corr)= -0.35321267 E(CORR)= -115.40232972 Delta=-1.91D-02 + NORM(A)= 0.10466459D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7417569D-01 conv= 1.00D-05. + RLE energy= -0.3522545957 + DE(Corr)= -0.35428671 E(CORR)= -115.40340376 Delta=-1.07D-03 + NORM(A)= 0.10522270D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6906473D-01 conv= 1.00D-05. + RLE energy= -0.3716627099 + DE(Corr)= -0.35938562 E(CORR)= -115.40850267 Delta=-5.10D-03 + NORM(A)= 0.10619034D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1615291D-01 conv= 1.00D-05. + RLE energy= -0.3627410226 + DE(Corr)= -0.36642734 E(CORR)= -115.41554439 Delta=-7.04D-03 + NORM(A)= 0.10572617D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2832112D-02 conv= 1.00D-05. + RLE energy= -0.3635935366 + DE(Corr)= -0.36327850 E(CORR)= -115.41239555 Delta= 3.15D-03 + NORM(A)= 0.10577100D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.0224633D-04 conv= 1.00D-05. + RLE energy= -0.3635893325 + DE(Corr)= -0.36359117 E(CORR)= -115.41270822 Delta=-3.13D-04 + NORM(A)= 0.10577110D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7352035D-04 conv= 1.00D-05. + RLE energy= -0.3635893013 + DE(Corr)= -0.36359030 E(CORR)= -115.41270736 Delta= 8.63D-07 + NORM(A)= 0.10577111D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.9429032D-05 conv= 1.00D-05. + RLE energy= -0.3635892485 + DE(Corr)= -0.36358894 E(CORR)= -115.41270599 Delta= 1.37D-06 + NORM(A)= 0.10577116D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3962029D-05 conv= 1.00D-05. + RLE energy= -0.3635892420 + DE(Corr)= -0.36358924 E(CORR)= -115.41270630 Delta=-3.09D-07 + NORM(A)= 0.10577117D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1999779D-05 conv= 1.00D-05. + RLE energy= -0.3635892613 + DE(Corr)= -0.36358922 E(CORR)= -115.41270627 Delta= 2.08D-08 + NORM(A)= 0.10577118D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4941848D-06 conv= 1.00D-05. + RLE energy= -0.3635892724 + DE(Corr)= -0.36358927 E(CORR)= -115.41270632 Delta=-4.47D-08 + NORM(A)= 0.10577118D+01 + CI/CC converged in 12 iterations to DelEn=-4.47D-08 Conv= 1.00D-07 ErrA1= 3.49D-06 Conv= 1.00D-05 + Largest amplitude= 2.63D-02 + Time for triples= 14.26 seconds. + T4(CCSD)= -0.80463731D-02 + T5(CCSD)= 0.29165169D-03 + CCSD(T)= -0.11542046104D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 19.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386 + Alpha occ. eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 + Alpha virt. eigenvalues -- 0.18434 0.22346 0.26680 0.26742 0.36530 + Alpha virt. eigenvalues -- 0.62748 0.64360 0.72895 0.80368 0.85821 + Alpha virt. eigenvalues -- 0.89621 0.89880 1.11495 1.14936 1.16759 + Alpha virt. eigenvalues -- 1.27519 1.32914 1.45143 1.59358 1.65877 + Alpha virt. eigenvalues -- 1.67611 1.86375 1.90389 1.93416 1.94395 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0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 -0.00002 -0.00002 -0.00304 -0.01182 + 45 2S -0.00001 -0.00018 -0.00013 -0.01182 -0.01469 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 0.00061 0.00014 + 41 42 43 44 45 + 41 3PX 0.00075 + 42 3PY 0.00000 0.00046 + 43 3PZ 0.00000 0.00000 0.00177 + 44 6 H 1S 0.00000 0.00000 0.00061 0.38995 + 45 2S 0.00000 0.00000 0.00014 0.10601 0.07220 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00014 0.00000 0.00000 + 46 47 48 + 46 3PX 0.00075 + 47 3PY 0.00000 0.00046 + 48 3PZ 0.00000 0.00000 0.00177 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99846 0.99923 0.99923 0.00000 + 2 2S 0.65719 0.32859 0.32859 0.00000 + 3 3S 0.37255 0.18628 0.18628 0.00000 + 4 4PX 0.70796 0.35398 0.35398 0.00000 + 5 4PY 0.55452 0.27726 0.27726 0.00000 + 6 4PZ 0.69296 0.34648 0.34648 0.00000 + 7 5PX 0.32752 0.16376 0.16376 0.00000 + 8 5PY 0.13771 0.06886 0.06886 0.00000 + 9 5PZ 0.29144 0.14572 0.14572 0.00000 + 10 6D 0 0.01577 0.00788 0.00788 0.00000 + 11 6D+1 0.00909 0.00455 0.00455 0.00000 + 12 6D-1 0.02998 0.01499 0.01499 0.00000 + 13 6D+2 0.03176 0.01588 0.01588 0.00000 + 14 6D-2 0.02179 0.01089 0.01089 0.00000 + 15 2 O 1S 1.99879 0.99940 0.99940 0.00000 + 16 2S 0.83221 0.41610 0.41610 0.00000 + 17 3S 0.89690 0.44845 0.44845 0.00000 + 18 4PX 0.88145 0.44073 0.44073 0.00000 + 19 4PY 0.80845 0.40422 0.40422 0.00000 + 20 4PZ 1.13510 0.56755 0.56755 0.00000 + 21 5PX 0.50559 0.25279 0.25279 0.00000 + 22 5PY 0.52018 0.26009 0.26009 0.00000 + 23 5PZ 0.79097 0.39549 0.39549 0.00000 + 24 6D 0 0.00250 0.00125 0.00125 0.00000 + 25 6D+1 0.00061 0.00030 0.00030 0.00000 + 26 6D-1 0.00154 0.00077 0.00077 0.00000 + 27 6D+2 0.00800 0.00400 0.00400 0.00000 + 28 6D-2 0.00241 0.00121 0.00121 0.00000 + 29 3 H 1S 0.76111 0.38055 0.38055 0.00000 + 30 2S 0.16881 0.08440 0.08440 0.00000 + 31 3PX 0.02030 0.01015 0.01015 0.00000 + 32 3PY 0.00350 0.00175 0.00175 0.00000 + 33 3PZ 0.00573 0.00286 0.00286 0.00000 + 34 4 H 1S 0.69221 0.34610 0.34610 0.00000 + 35 2S 0.06449 0.03224 0.03224 0.00000 + 36 3PX 0.04283 0.02141 0.02141 0.00000 + 37 3PY 0.01752 0.00876 0.00876 0.00000 + 38 3PZ 0.02163 0.01082 0.01082 0.00000 + 39 5 H 1S 0.76575 0.38288 0.38288 0.00000 + 40 2S 0.18877 0.09439 0.09439 0.00000 + 41 3PX 0.00833 0.00417 0.00417 0.00000 + 42 3PY 0.00532 0.00266 0.00266 0.00000 + 43 3PZ 0.01605 0.00803 0.00803 0.00000 + 44 6 H 1S 0.76575 0.38288 0.38288 0.00000 + 45 2S 0.18877 0.09439 0.09439 0.00000 + 46 3PX 0.00833 0.00417 0.00417 0.00000 + 47 3PY 0.00532 0.00266 0.00266 0.00000 + 48 3PZ 0.01605 0.00803 0.00803 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.331411 0.318862 0.415928 -0.042796 0.412652 0.412652 + 2 O 0.318862 7.791465 -0.024318 0.358612 -0.029958 -0.029958 + 3 H 0.415928 -0.024318 0.621053 0.007685 -0.030451 -0.030451 + 4 H -0.042796 0.358612 0.007685 0.526119 -0.005468 -0.005468 + 5 H 0.412652 -0.029958 -0.030451 -0.005468 0.677156 -0.039702 + 6 H 0.412652 -0.029958 -0.030451 -0.005468 -0.039702 0.677156 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.151292 0.000000 + 2 O -0.384705 0.000000 + 3 H 0.040554 0.000000 + 4 H 0.161316 0.000000 + 5 H 0.015771 0.000000 + 6 H 0.015771 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.223389 0.000000 + 2 O -0.223389 0.000000 + Electronic spatial extent (au): = 83.8698 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4567 Y= 1.0380 Z= 0.0000 Tot= 1.7887 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.5305 YY= -13.0789 ZZ= -13.5276 + XY= -2.1115 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.1818 YY= -0.3665 ZZ= -0.8153 + XY= -2.1115 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2575 YYY= -3.7207 ZZZ= 0.0000 XYY= 2.2891 + XXY= -2.3845 XXZ= 0.0000 XZZ= 0.5847 YZZ= -0.5854 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.1985 YYYY= -60.4093 ZZZZ= -18.9035 XXXY= -1.1967 + XXXZ= 0.0000 YYYX= -1.1602 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.8522 XXZZ= -6.5983 YYZZ= -13.4933 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8647 + N-N= 4.031191798138D+01 E-N=-3.518091593770D+02 KE= 1.149251374342D+02 + Symmetry A' KE= 1.083673374090D+02 + Symmetry A" KE= 6.557800025167D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.550918 29.200392 + 2 O -11.276075 16.029751 + 3 O -1.351729 2.553103 + 4 O -0.919679 1.499531 + 5 O -0.683857 1.591826 + 6 O -0.612631 1.284463 + 7 O -0.586113 1.631982 + 8 O -0.495703 1.677083 + 9 O -0.442318 1.994437 + 10 V 0.184345 0.661494 + 11 V 0.223456 0.799064 + 12 V 0.266799 0.632320 + 13 V 0.267424 0.650586 + 14 V 0.365296 1.273612 + 15 V 0.627481 1.239129 + 16 V 0.643599 1.267797 + 17 V 0.728946 2.539585 + 18 V 0.803682 2.063072 + 19 V 0.858214 2.096077 + 20 V 0.896215 2.280432 + 21 V 0.898803 2.283660 + 22 V 1.114950 2.360692 + 23 V 1.149355 2.375083 + 24 V 1.167592 2.007929 + 25 V 1.275191 2.984651 + 26 V 1.329142 2.879216 + 27 V 1.451430 2.311788 + 28 V 1.593583 2.125727 + 29 V 1.658770 2.284695 + 30 V 1.676106 2.038959 + 31 V 1.863754 2.298460 + 32 V 1.903894 2.742633 + 33 V 1.934163 2.892413 + 34 V 1.943949 2.639876 + 35 V 2.010493 2.882292 + 36 V 2.132689 2.954453 + 37 V 2.289357 3.167519 + 38 V 2.359919 2.872378 + 39 V 2.397498 3.649208 + 40 V 2.509366 4.190303 + 41 V 2.739157 4.347006 + 42 V 2.746216 4.235878 + 43 V 2.770593 4.407246 + 44 V 3.305180 4.447509 + 45 V 3.398434 4.583406 + 46 V 3.437916 4.777743 + 47 V 3.600965 5.020995 + 48 V 4.088321 5.678321 + Total kinetic energy from orbitals= 1.149251374342D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4O1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1 + ,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1 + .,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.1 + 0037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF + =-115.0491171\MP2=-115.3877983\MP3=-115.4073833\PUHF=-115.0491171\PMP2 + -0=-115.3877983\MP4SDQ=-115.412305\CCSD=-115.4127063\CCSD(T)=-115.4204 + 61\RMSD=2.683e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ + + + THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN + INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT + ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED + ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, + MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. + -- CLEMENS WINKLER, BER. 33, 1697(1900) + Job cpu time: 0 days 0 hours 0 minutes 21.7 seconds. + File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:50:11 2019. diff --git a/G09/Molecules/VDZ/CH4O.xyz b/G09/Molecules/VDZ/CH4O.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Molecules/VDZ/CH4O.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Molecules/VDZ/CN.inp b/G09/Molecules/VDZ/CN.inp new file mode 100644 index 0000000..753b469 --- /dev/null +++ b/G09/Molecules/VDZ/CN.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +C +N,1,R + +R=1.16945125 diff --git a/G09/Molecules/VDZ/CN.out b/G09/Molecules/VDZ/CN.out new file mode 100644 index 0000000..2bb3ce6 --- /dev/null +++ b/G09/Molecules/VDZ/CN.out @@ -0,0 +1,1354 @@ + Entering Gaussian System, Link 0=g09 + Input=CN.inp + Output=CN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39865.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39866. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:50:11 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + N 1 R + Variables: + R 1.16945 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 14 + AtmWgt= 12.0000000 14.0030740 + NucSpn= 0 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 + NMagM= 0.0000000 0.4037610 + AtZNuc= 6.0000000 7.0000000 + Leave Link 101 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.169451 + --------------------------------------------------------------------- + Stoichiometry CN(2) + Framework group C*V[C*(CN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.629705 + 2 7 0 0.000000 0.000000 0.539747 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002 + Leave Link 202 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.189969085987 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.189969085987 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.189969085987 + 0.5500000000D+00 0.1000000000D+01 + Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.019973502274 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.019973502274 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.019973502274 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.019973502274 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.019973502274 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.019973502274 + 0.8170000000D+00 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 6 symmetry adapted cartesian basis functions of B1 symmetry. + There are 6 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 6 symmetry adapted basis functions of B1 symmetry. + There are 6 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 7 alpha electrons 6 beta electrons + nuclear repulsion energy 19.0050186023 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 28 RedAO= T EigKep= 2.15D-02 NBF= 14 2 6 6 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 + Leave Link 302 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.52D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.1629706944037 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941857. + IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 + LenX= 33485505 LenY= 33484164 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.1349561435939 + DIIS: error= 4.44D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.1349561435939 IErMin= 1 ErrMin= 4.44D-02 + ErrMax= 4.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-02 BMatP= 7.88D-02 + IDIUse=3 WtCom= 5.56D-01 WtEn= 4.44D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.448 Goal= None Shift= 0.000 + GapD= 0.448 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=9.90D-03 MaxDP=1.24D-01 OVMax= 1.26D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.1437721281443 Delta-E= -0.008815984550 Rises=F Damp=F + DIIS: error= 3.61D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.1437721281443 IErMin= 2 ErrMin= 3.61D-02 + ErrMax= 3.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-02 BMatP= 7.88D-02 + IDIUse=3 WtCom= 6.39D-01 WtEn= 3.61D-01 + Coeff-Com: 0.438D+00 0.562D+00 + Coeff-En: 0.446D+00 0.554D+00 + Coeff: 0.441D+00 0.559D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=6.54D-03 MaxDP=6.40D-02 DE=-8.82D-03 OVMax= 7.78D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -92.1898728453248 Delta-E= -0.046100717180 Rises=F Damp=F + DIIS: error= 1.49D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.1898728453248 IErMin= 3 ErrMin= 1.49D-02 + ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-03 BMatP= 5.18D-02 + IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 + Coeff-Com: -0.160D-01 0.231D+00 0.785D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.136D-01 0.196D+00 0.817D+00 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=1.99D-03 MaxDP=3.18D-02 DE=-4.61D-02 OVMax= 2.44D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.1949876610073 Delta-E= -0.005114815683 Rises=F Damp=F + DIIS: error= 1.89D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.1949876610073 IErMin= 4 ErrMin= 1.89D-03 + ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-05 BMatP= 5.57D-03 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 + Coeff-Com: -0.134D-01 0.566D-02 0.398D-01 0.968D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.132D-01 0.555D-02 0.391D-01 0.969D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=8.93D-04 MaxDP=9.90D-03 DE=-5.11D-03 OVMax= 3.90D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -92.1957774369713 Delta-E= -0.000789775964 Rises=F Damp=F + DIIS: error= 2.05D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.1957774369713 IErMin= 4 ErrMin= 1.89D-03 + ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 6.89D-05 + IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 + Coeff-Com: 0.648D-02 0.173D-01-0.153D+00-0.444D+00 0.157D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.117D-02 0.313D-02-0.276D-01-0.804D-01 0.110D+01 + Gap= 0.396 Goal= None Shift= 0.000 + RMSDP=6.71D-04 MaxDP=6.29D-03 DE=-7.90D-04 OVMax= 6.84D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -92.1961794329437 Delta-E= -0.000401995972 Rises=F Damp=F + DIIS: error= 8.44D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.1961794329437 IErMin= 6 ErrMin= 8.44D-04 + ErrMax= 8.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 6.89D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.44D-03 + Coeff-Com: -0.563D-02-0.605D-01 0.286D+00-0.894D-01-0.231D+01 0.318D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.558D-02-0.600D-01 0.283D+00-0.886D-01-0.229D+01 0.316D+01 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.13D-03 MaxDP=1.26D-02 DE=-4.02D-04 OVMax= 5.50D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -92.1964181048990 Delta-E= -0.000238671955 Rises=F Damp=F + DIIS: error= 7.34D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.1964181048990 IErMin= 7 ErrMin= 7.34D-04 + ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 2.64D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03 + Coeff-Com: -0.288D-02-0.168D-01 0.986D-01 0.100D+00-0.646D+00 0.605D+00 + Coeff-Com: 0.861D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.286D-02-0.167D-01 0.979D-01 0.996D-01-0.641D+00 0.601D+00 + Coeff: 0.862D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.17D-04 MaxDP=1.02D-03 DE=-2.39D-04 OVMax= 1.13D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -92.1964307210083 Delta-E= -0.000012616109 Rises=F Damp=F + DIIS: error= 1.99D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.1964307210083 IErMin= 8 ErrMin= 1.99D-04 + ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-07 BMatP= 8.04D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 + Coeff-Com: 0.690D-03 0.820D-03-0.226D-01-0.127D-01 0.178D+00-0.131D+00 + Coeff-Com: -0.290D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.689D-03 0.819D-03-0.226D-01-0.127D-01 0.178D+00-0.131D+00 + Coeff: -0.289D+00 0.128D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=8.54D-05 MaxDP=6.99D-04 DE=-1.26D-05 OVMax= 6.46D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -92.1964326981094 Delta-E= -0.000001977101 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.1964326981094 IErMin= 9 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 9.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.729D-04-0.145D-04 0.242D-02 0.124D-02-0.252D-01 0.854D-02 + Coeff-Com: 0.483D-01-0.154D+00 0.112D+01 + Coeff: -0.729D-04-0.145D-04 0.242D-02 0.124D-02-0.252D-01 0.854D-02 + Coeff: 0.483D-01-0.154D+00 0.112D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=1.50D-05 MaxDP=1.52D-04 DE=-1.98D-06 OVMax= 1.14D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -92.1964327255531 Delta-E= -0.000000027444 Rises=F Damp=F + DIIS: error= 7.96D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -92.1964327255531 IErMin=10 ErrMin= 7.96D-06 + ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 7.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-04-0.688D-04 0.651D-03 0.174D-03-0.372D-02 0.434D-02 + Coeff-Com: 0.728D-02-0.458D-01 0.669D-01 0.970D+00 + Coeff: -0.114D-04-0.688D-04 0.651D-03 0.174D-03-0.372D-02 0.434D-02 + Coeff: 0.728D-02-0.458D-01 0.669D-01 0.970D+00 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=4.12D-06 MaxDP=3.98D-05 DE=-2.74D-08 OVMax= 2.64D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -92.1964327313261 Delta-E= -0.000000005773 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -92.1964327313261 IErMin=11 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 1.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.104D-05-0.130D-04-0.730D-05-0.785D-04 0.690D-03 0.394D-03 + Coeff-Com: -0.148D-02 0.277D-03-0.507D-01 0.151D-01 0.104D+01 + Coeff: 0.104D-05-0.130D-04-0.730D-05-0.785D-04 0.690D-03 0.394D-03 + Coeff: -0.148D-02 0.277D-03-0.507D-01 0.151D-01 0.104D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=7.87D-07 MaxDP=7.11D-06 DE=-5.77D-09 OVMax= 5.44D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -92.1964327314377 Delta-E= -0.000000000112 Rises=F Damp=F + DIIS: error= 2.07D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -92.1964327314377 IErMin=12 ErrMin= 2.07D-07 + ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 4.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.671D-06 0.261D-05 0.132D-04 0.110D-04-0.202D-03-0.411D-04 + Coeff-Com: 0.416D-03-0.622D-03 0.700D-02 0.134D-01-0.135D+00 0.111D+01 + Coeff: -0.671D-06 0.261D-05 0.132D-04 0.110D-04-0.202D-03-0.411D-04 + Coeff: 0.416D-03-0.622D-03 0.700D-02 0.134D-01-0.135D+00 0.111D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=1.82D-07 MaxDP=1.76D-06 DE=-1.12D-10 OVMax= 1.24D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -92.1964327314441 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 4.51D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -92.1964327314441 IErMin=13 ErrMin= 4.51D-08 + ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-14 BMatP= 1.21D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.856D-07 0.745D-06-0.398D-05-0.133D-05 0.252D-04-0.306D-04 + Coeff-Com: -0.274D-04 0.120D-03 0.789D-03-0.473D-02-0.174D-01-0.118D-02 + Coeff-Com: 0.102D+01 + Coeff: 0.856D-07 0.745D-06-0.398D-05-0.133D-05 0.252D-04-0.306D-04 + Coeff: -0.274D-04 0.120D-03 0.789D-03-0.473D-02-0.174D-01-0.118D-02 + Coeff: 0.102D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=3.31D-08 MaxDP=3.07D-07 DE=-6.47D-12 OVMax= 2.13D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -92.1964327314445 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.63D-09 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -92.1964327314445 IErMin=14 ErrMin= 5.63D-09 + ErrMax= 5.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-16 BMatP= 5.54D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.190D-07 0.479D-07-0.694D-06-0.330D-07 0.902D-05-0.496D-05 + Coeff-Com: -0.493D-06 0.508D-05-0.220D-03 0.671D-04 0.481D-02-0.386D-01 + Coeff-Com: -0.108D+00 0.114D+01 + Coeff: 0.190D-07 0.479D-07-0.694D-06-0.330D-07 0.902D-05-0.496D-05 + Coeff: -0.493D-06 0.508D-05-0.220D-03 0.671D-04 0.481D-02-0.386D-01 + Coeff: -0.108D+00 0.114D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=1.06D-09 MaxDP=8.58D-09 DE=-4.12D-13 OVMax= 9.15D-09 + + SCF Done: E(ROHF) = -92.1964327314 A.U. after 14 cycles + NFock= 14 Conv=0.11D-08 -V/T= 2.0027 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.195102169855D+01 PE=-2.539258558864D+02 EE= 5.077338285408D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.52D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.09D-04 + Largest core mixing into a valence orbital is 5.41D-05 + Largest valence mixing into a core orbital is 1.21D-04 + Largest core mixing into a valence orbital is 5.70D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 7 NBE= 6 NFC= 2 NFV= 0 + NROrb= 26 NOA= 5 NOB= 4 NVA= 21 NVB= 22 + Singles contribution to E2= -0.2544723531D-02 + Leave Link 801 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33371717 + LASXX= 9480 LTotXX= 9480 LenRXX= 9480 + LTotAB= 11427 MaxLAS= 60450 LenRXY= 60450 + NonZer= 65910 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 790826 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33371717 + LASXX= 7805 LTotXX= 7805 LenRXX= 48360 + LTotAB= 6015 MaxLAS= 48360 LenRXY= 6015 + NonZer= 52728 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 775271 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1496922386D-01 E2= -0.3824268450D-01 + alpha-beta T2 = 0.8059547603D-01 E2= -0.1947103872D+00 + beta-beta T2 = 0.1451708542D-01 E2= -0.3333921076D-01 + ANorm= 0.1054705962D+01 + E2 = -0.2688370060D+00 EUMP2 = -0.92465269737476D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.92196432731D+02 E(PMP2)= -0.92465269737D+02 + Leave Link 804 at Mon Mar 25 23:50:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.24935176D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.4215302D-02 conv= 1.00D-05. + RLE energy= -0.2630778145 + E3= 0.32553095D-02 EROMP3= -0.92462014428D+02 + E4(SDQ)= -0.12117950D-01 ROMP4(SDQ)= -0.92474132378D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26294757 E(Corr)= -92.459380301 + NORM(A)= 0.10518577D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.7223305D-01 conv= 1.00D-05. + RLE energy= -0.2624515140 + DE(Corr)= -0.25921464 E(CORR)= -92.455647369 Delta= 3.73D-03 + NORM(A)= 0.10515705D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.1596848D-01 conv= 1.00D-05. + RLE energy= -0.2699600506 + DE(Corr)= -0.26155934 E(CORR)= -92.457992071 Delta=-2.34D-03 + NORM(A)= 0.10583852D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.7001638D-01 conv= 1.00D-05. + RLE energy= -0.2980588734 + DE(Corr)= -0.26875917 E(CORR)= -92.465191900 Delta=-7.20D-03 + NORM(A)= 0.11579719D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.9028654D-01 conv= 1.00D-05. + RLE energy= -0.2819306324 + DE(Corr)= -0.30359383 E(CORR)= -92.500026559 Delta=-3.48D-02 + NORM(A)= 0.10898685D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.9969703D-02 conv= 1.00D-05. + RLE energy= -0.2800258618 + DE(Corr)= -0.28153569 E(CORR)= -92.477968419 Delta= 2.21D-02 + NORM(A)= 0.10887151D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4170081D-02 conv= 1.00D-05. + RLE energy= -0.2801437140 + DE(Corr)= -0.27993473 E(CORR)= -92.476367457 Delta= 1.60D-03 + NORM(A)= 0.10930516D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 9.8862388D-03 conv= 1.00D-05. + RLE energy= -0.2801593985 + DE(Corr)= -0.28034940 E(CORR)= -92.476782135 Delta=-4.15D-04 + NORM(A)= 0.10926517D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.7842338D-03 conv= 1.00D-05. + RLE energy= -0.2801641900 + DE(Corr)= -0.28013795 E(CORR)= -92.476570680 Delta= 2.11D-04 + NORM(A)= 0.10930465D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.1962154D-03 conv= 1.00D-05. + RLE energy= -0.2801393030 + DE(Corr)= -0.28016182 E(CORR)= -92.476594555 Delta=-2.39D-05 + NORM(A)= 0.10929755D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.0187160D-03 conv= 1.00D-05. + RLE energy= -0.2801810930 + DE(Corr)= -0.28014840 E(CORR)= -92.476581132 Delta= 1.34D-05 + NORM(A)= 0.10931438D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.3981083D-04 conv= 1.00D-05. + RLE energy= -0.2801650244 + DE(Corr)= -0.28016710 E(CORR)= -92.476599835 Delta=-1.87D-05 + NORM(A)= 0.10931569D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.9270304D-04 conv= 1.00D-05. + RLE energy= -0.2801718586 + DE(Corr)= -0.28017069 E(CORR)= -92.476603421 Delta=-3.59D-06 + NORM(A)= 0.10931573D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.0808903D-04 conv= 1.00D-05. + RLE energy= -0.2801665300 + DE(Corr)= -0.28016762 E(CORR)= -92.476600356 Delta= 3.06D-06 + NORM(A)= 0.10931504D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.5760941D-05 conv= 1.00D-05. + RLE energy= -0.2801664221 + DE(Corr)= -0.28016734 E(CORR)= -92.476600072 Delta= 2.85D-07 + NORM(A)= 0.10931460D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2954077D-05 conv= 1.00D-05. + RLE energy= -0.2801666508 + DE(Corr)= -0.28016660 E(CORR)= -92.476599328 Delta= 7.44D-07 + NORM(A)= 0.10931461D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.8547393D-06 conv= 1.00D-05. + RLE energy= -0.2801666470 + DE(Corr)= -0.28016668 E(CORR)= -92.476599414 Delta=-8.60D-08 + NORM(A)= 0.10931455D+01 + CI/CC converged in 17 iterations to DelEn=-8.60D-08 Conv= 1.00D-07 ErrA1= 4.85D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 4 7 -0.219384D+00 + ABAB 7 6 8 8 -0.102454D+00 + ABAB 6 5 9 9 -0.102454D+00 + Largest amplitude= 2.19D-01 + Time for triples= 6.04 seconds. + T4(CCSD)= -0.17427314D-01 + T5(CCSD)= 0.36825540D-02 + CCSD(T)= -0.92490344174D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:50:38 2019, MaxMem= 33554432 cpu: 10.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -15.63678 -11.37285 -1.26860 -0.72547 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0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00158 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02583 + 2 2S -0.05330 0.15099 + 3 3S -0.03807 0.07496 0.03750 + 4 4PX 0.00000 0.00000 0.00000 0.16603 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.16603 + 6 4PZ -0.03993 0.08532 0.04147 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09506 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09506 + 9 5PZ 0.00140 -0.00400 -0.00242 0.00000 0.00000 + 10 6D 0 -0.00353 0.00821 0.00385 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01890 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01890 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.01017 -0.01807 -0.00301 0.00000 0.00000 + 16 2S -0.02021 0.02972 0.00949 0.00000 0.00000 + 17 3S 0.01102 -0.03745 -0.02456 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.17868 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.17868 + 20 4PZ 0.07342 -0.16992 -0.08691 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.11362 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.11362 + 23 5PZ 0.03425 -0.08160 -0.04258 0.00000 0.00000 + 24 6D 0 -0.00545 0.01356 0.00677 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01620 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01620 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.05542 + 7 5PX 0.00000 0.05443 + 8 5PY 0.00000 0.00000 0.05443 + 9 5PZ 0.00092 0.00000 0.00000 0.00153 + 10 6D 0 0.00629 0.00000 0.00000 0.00052 0.00083 + 11 6D+1 0.00000 0.01082 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.01082 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.02882 0.00000 0.00000 -0.00599 -0.00590 + 16 2S 0.05579 0.00000 0.00000 0.01664 0.01060 + 17 3S 0.02158 0.00000 0.00000 0.02009 0.00784 + 18 4PX 0.00000 0.10231 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10231 0.00000 0.00000 + 20 4PZ -0.07911 0.00000 0.00000 0.01211 -0.00531 + 21 5PX 0.00000 0.06505 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06505 0.00000 0.00000 + 23 5PZ -0.03179 0.00000 0.00000 0.00859 -0.00112 + 24 6D 0 0.00745 0.00000 0.00000 -0.00046 0.00069 + 25 6D+1 0.00000 -0.00928 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00928 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00215 + 12 6D-1 0.00000 0.00215 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04241 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08605 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10989 + 18 4PX 0.02035 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.02035 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02593 + 21 5PX 0.01294 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01294 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02496 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00022 + 25 6D+1 -0.00185 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00185 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.21894 + 17 3S 0.22609 0.26571 + 18 4PX 0.00000 0.00000 0.19230 + 19 4PY 0.00000 0.00000 0.00000 0.19230 + 20 4PZ 0.05952 0.14439 0.00000 0.00000 0.23221 + 21 5PX 0.00000 0.00000 0.12228 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12228 0.00000 + 23 5PZ 0.06251 0.10650 0.00000 0.00000 0.12632 + 24 6D 0 0.00148 -0.00470 0.00000 0.00000 -0.01580 + 25 6D+1 0.00000 0.00000 -0.01744 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01744 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.07775 + 22 5PY 0.00000 0.07775 + 23 5PZ 0.00000 0.00000 0.07317 + 24 6D 0 0.00000 0.00000 -0.00778 0.00123 + 25 6D+1 -0.01109 0.00000 0.00000 0.00000 0.00158 + 26 6D-1 0.00000 -0.01109 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00158 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06585 + 2 2S -0.02939 0.39318 + 3 3S -0.02396 0.23621 0.30612 + 4 4PX 0.00000 0.00000 0.00000 0.33206 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.33206 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10091 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10091 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.00103 0.00017 0.00000 0.00000 + 16 2S -0.00079 0.01055 -0.00256 0.00000 0.00000 + 17 3S 0.00145 -0.02752 -0.02073 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.04874 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.04874 + 20 4PZ -0.00540 0.07488 0.01034 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.07028 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.07028 + 23 5PZ -0.00822 0.07335 0.00958 0.00000 0.00000 + 24 6D 0 -0.00095 0.00582 0.00031 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00895 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00895 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.38995 + 7 5PX 0.00000 0.10886 + 8 5PY 0.00000 0.00000 0.10886 + 9 5PZ 0.05564 0.00000 0.00000 0.04106 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00211 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.00439 0.00000 0.00000 -0.00174 -0.00167 + 16 2S 0.04859 0.00000 0.00000 0.02263 0.00859 + 17 3S 0.00840 0.00000 0.00000 0.02169 0.00339 + 18 4PX 0.00000 0.04216 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.04216 0.00000 0.00000 + 20 4PZ 0.09838 0.00000 0.00000 0.00127 0.00139 + 21 5PX 0.00000 0.08062 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.08062 0.00000 0.00000 + 23 5PZ 0.02423 0.00000 0.00000 -0.00079 0.00007 + 24 6D 0 0.00645 0.00000 0.00000 -0.00020 0.00003 + 25 6D+1 0.00000 0.00280 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00280 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00431 + 12 6D-1 0.00000 0.00431 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08513 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03746 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.03984 + 18 4PX 0.01338 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01338 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00869 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00869 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00153 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00153 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.44081 + 17 3S 0.35818 0.53248 + 18 4PX 0.00000 0.00000 0.38460 + 19 4PY 0.00000 0.00000 0.00000 0.38460 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52456 + 21 5PX 0.00000 0.00000 0.12769 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12769 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.14992 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.15550 + 22 5PY 0.00000 0.15550 + 23 5PZ 0.00000 0.00000 0.16612 + 24 6D 0 0.00000 0.00000 0.00000 0.00286 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00316 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00316 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99859 0.99960 0.99900 0.00060 + 2 2S 0.73605 0.44402 0.29203 0.15199 + 3 3S 0.51549 0.39694 0.11854 0.27840 + 4 4PX 0.56094 0.28047 0.28047 0.00000 + 5 4PY 0.56094 0.28047 0.28047 0.00000 + 6 4PZ 0.62725 0.51238 0.11487 0.39751 + 7 5PX 0.33535 0.16767 0.16767 0.00000 + 8 5PY 0.33535 0.16767 0.16767 0.00000 + 9 5PZ 0.13956 0.11669 0.02288 0.09381 + 10 6D 0 0.01390 0.00649 0.00741 -0.00093 + 11 6D+1 0.02791 0.01395 0.01395 0.00000 + 12 6D-1 0.02791 0.01395 0.01395 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 1.99919 0.99961 0.99959 0.00002 + 16 2S 0.84854 0.42570 0.42284 0.00286 + 17 3S 0.83751 0.42067 0.41684 0.00383 + 18 4PX 0.61658 0.30829 0.30829 0.00000 + 19 4PY 0.61658 0.30829 0.30829 0.00000 + 20 4PZ 0.85534 0.46884 0.38650 0.08233 + 21 5PX 0.44278 0.22139 0.22139 0.00000 + 22 5PY 0.44278 0.22139 0.22139 0.00000 + 23 5PZ 0.41427 0.20161 0.21266 -0.01105 + 24 6D 0 0.01432 0.00747 0.00685 0.00062 + 25 6D+1 0.01644 0.00822 0.00822 0.00000 + 26 6D-1 0.01644 0.00822 0.00822 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 4.969366 0.909870 + 2 N 0.909870 6.210894 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.960401 -0.039016 + 2 N -0.039016 0.117632 + Mulliken charges and spin densities: + 1 2 + 1 C 0.120764 0.921384 + 2 N -0.120764 0.078616 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.120764 0.921384 + 2 N -0.120764 0.078616 + Electronic spatial extent (au): = 39.6587 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.1755 Tot= 2.1755 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.0076 YY= -11.0076 ZZ= -10.1044 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3010 YY= -0.3010 ZZ= 0.6021 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6199 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.1159 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.1159 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.6308 YYYY= -10.6308 ZZZZ= -31.8273 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.5436 XXZZ= -6.9075 YYZZ= -6.9075 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.900501860234D+01 E-N=-2.539258558670D+02 KE= 9.195102169855D+01 + Symmetry A1 KE= 8.647343987344D+01 + Symmetry A2 KE= 1.476244438757D-51 + Symmetry B1 KE= 2.738790912554D+00 + Symmetry B2 KE= 2.738790912554D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.636782 22.135712 + 2 O -11.372849 16.039040 + 3 O -1.268598 2.236580 + 4 O -0.725470 2.043083 + 5 O -0.585268 1.369395 + 6 O -0.519785 1.369395 + 7 O -0.519785 1.564610 + 8 V 0.157612 1.360516 + 9 V 0.157612 1.360516 + 10 V 0.372638 0.874241 + 11 V 0.646230 1.934408 + 12 V 0.646230 1.934408 + 13 V 0.650681 1.905248 + 14 V 0.865189 1.910504 + 15 V 1.022122 2.742124 + 16 V 1.032645 2.742124 + 17 V 1.032645 3.219637 + 18 V 1.302587 1.914462 + 19 V 1.302587 1.914462 + 20 V 1.478621 2.505176 + 21 V 1.478621 2.505176 + 22 V 1.558232 2.900555 + 23 V 2.160615 2.953693 + 24 V 2.160615 2.953693 + 25 V 2.238814 4.457641 + 26 V 2.672058 3.627731 + 27 V 2.672058 3.627731 + 28 V 3.095781 4.935638 + Total kinetic energy from orbitals= 9.351563218629D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.81920 920.93817 328.61363 307.19191 + 2 N(14) 0.03182 10.28003 3.66817 3.42905 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.432717 -0.432717 0.865434 + 2 Atom -0.196562 -0.196562 0.393125 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.4327 -58.066 -20.720 -19.369 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.4327 -58.066 -20.720 -19.369 0.0000 1.0000 0.0000 + Bcc 0.8654 116.133 41.439 38.738 0.0000 0.0000 1.0000 + + Baa -0.1966 -7.581 -2.705 -2.529 0.0000 1.0000 0.0000 + 2 N(14) Bbb -0.1966 -7.581 -2.705 -2.529 1.0000 0.0000 0.0000 + Bcc 0.3931 15.162 5.410 5.057 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:50:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1N1(2)\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\N,1,1.16945125\\V + ersion=ES64L-G09RevD.01\State=2-SG\HF=-92.1964327\MP2=-92.4652697\MP3= + -92.4620144\PUHF=-92.1964327\PMP2-0=-92.4652697\MP4SDQ=-92.4741324\CCS + D=-92.4765994\CCSD(T)=-92.4903442\RMSD=1.062e-09\PG=C*V [C*(C1N1)]\\@ + + + FLOATING POINT NUMBERS ARE LIKE SANDPILES: + EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND + AND YOU PICK UP A LITTLE DIRT. + Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:50:38 2019. diff --git a/G09/Molecules/VDZ/CN.xyz b/G09/Molecules/VDZ/CN.xyz new file mode 100644 index 0000000..c968479 --- /dev/null +++ b/G09/Molecules/VDZ/CN.xyz @@ -0,0 +1,5 @@ +0,2 +C +N,1,R + +R=1.16945125 diff --git a/G09/Molecules/VDZ/CO.inp b/G09/Molecules/VDZ/CO.inp new file mode 100644 index 0000000..1fc7195 --- /dev/null +++ b/G09/Molecules/VDZ/CO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/G09/Molecules/VDZ/CO.out b/G09/Molecules/VDZ/CO.out new file mode 100644 index 0000000..99b24fd --- /dev/null +++ b/G09/Molecules/VDZ/CO.out @@ -0,0 +1,1235 @@ + Entering Gaussian System, Link 0=g09 + Input=CO.inp + Output=CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39868.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39869. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:50:39 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + Variables: + RCO 1.13091 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 12 + AtmWgt= 15.9949146 12.0000000 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 6.0000000 + Leave Link 101 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.130911 + --------------------------------------------------------------------- + Stoichiometry CO + Framework group C*V[C*(CO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.484676 + 2 6 0 0.000000 0.000000 -0.646235 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.6336344 57.6336344 + Leave Link 202 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.915905497096 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.915905497096 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.915905497096 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.915905497096 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.915905497096 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.915905497096 + 0.1185000000D+01 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.221207329462 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.221207329462 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.221207329462 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.221207329462 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.221207329462 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.221207329462 + 0.5500000000D+00 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 6 symmetry adapted cartesian basis functions of B1 symmetry. + There are 6 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 6 symmetry adapted basis functions of B1 symmetry. + There are 6 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 22.4602086532 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 28 RedAO= T EigKep= 4.42D-02 NBF= 14 2 6 6 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 + Leave Link 302 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -112.708630279263 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941857. + IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 + LenX= 33485505 LenY= 33484164 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -112.722742541992 + DIIS: error= 4.23D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -112.722742541992 IErMin= 1 ErrMin= 4.23D-02 + ErrMax= 4.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-02 BMatP= 5.26D-02 + IDIUse=3 WtCom= 5.77D-01 WtEn= 4.23D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.731 Goal= None Shift= 0.000 + GapD= 0.731 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.19D-03 MaxDP=5.81D-02 OVMax= 5.61D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -112.743500416827 Delta-E= -0.020757874835 Rises=F Damp=F + DIIS: error= 1.26D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -112.743500416827 IErMin= 2 ErrMin= 1.26D-02 + ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 5.26D-02 + IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 + Coeff-Com: 0.192D+00 0.808D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.168D+00 0.832D+00 + Gap= 0.694 Goal= None Shift= 0.000 + RMSDP=2.30D-03 MaxDP=2.46D-02 DE=-2.08D-02 OVMax= 3.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -112.747441207467 Delta-E= -0.003940790640 Rises=F Damp=F + DIIS: error= 7.11D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -112.747441207467 IErMin= 3 ErrMin= 7.11D-03 + ErrMax= 7.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-03 BMatP= 7.51D-03 + IDIUse=3 WtCom= 9.29D-01 WtEn= 7.11D-02 + Coeff-Com: -0.333D-01 0.334D+00 0.699D+00 + Coeff-En: 0.000D+00 0.138D+00 0.862D+00 + Coeff: -0.310D-01 0.320D+00 0.711D+00 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=1.03D-03 MaxDP=1.25D-02 DE=-3.94D-03 OVMax= 1.15D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -112.749001847785 Delta-E= -0.001560640318 Rises=F Damp=F + DIIS: error= 6.51D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -112.749001847785 IErMin= 4 ErrMin= 6.51D-04 + ErrMax= 6.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 2.25D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03 + Coeff-Com: -0.319D-02-0.160D-01 0.207D-01 0.999D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.317D-02-0.159D-01 0.205D-01 0.999D+00 + Gap= 0.702 Goal= None Shift= 0.000 + RMSDP=1.46D-04 MaxDP=1.66D-03 DE=-1.56D-03 OVMax= 1.80D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -112.749020596951 Delta-E= -0.000018749166 Rises=F Damp=F + DIIS: error= 2.70D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -112.749020596951 IErMin= 5 ErrMin= 2.70D-04 + ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.14D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 + Coeff-Com: 0.228D-02-0.171D-01-0.599D-01-0.106D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.228D-02-0.171D-01-0.597D-01-0.106D+00 0.118D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=8.27D-05 MaxDP=1.37D-03 DE=-1.87D-05 OVMax= 6.93D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -112.749022553721 Delta-E= -0.000001956770 Rises=F Damp=F + DIIS: error= 5.48D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -112.749022553721 IErMin= 6 ErrMin= 5.48D-05 + ErrMax= 5.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 1.45D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.525D-03 0.559D-02 0.138D-01 0.170D-01-0.370D+00 0.133D+01 + Coeff: -0.525D-03 0.559D-02 0.138D-01 0.170D-01-0.370D+00 0.133D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=1.37D-05 MaxDP=1.43D-04 DE=-1.96D-06 OVMax= 1.14D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -112.749022631264 Delta-E= -0.000000077543 Rises=F Damp=F + DIIS: error= 9.53D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -112.749022631264 IErMin= 7 ErrMin= 9.53D-06 + ErrMax= 9.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 5.40D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.624D-04-0.633D-03-0.176D-02 0.204D-03 0.481D-01-0.357D+00 + Coeff-Com: 0.131D+01 + Coeff: 0.624D-04-0.633D-03-0.176D-02 0.204D-03 0.481D-01-0.357D+00 + Coeff: 0.131D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=2.82D-05 DE=-7.75D-08 OVMax= 1.91D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -112.749022634014 Delta-E= -0.000000002749 Rises=F Damp=F + DIIS: error= 7.96D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -112.749022634014 IErMin= 8 ErrMin= 7.96D-07 + ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 2.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.312D-05 0.148D-04 0.563D-04-0.107D-03-0.331D-02 0.539D-01 + Coeff-Com: -0.290D+00 0.124D+01 + Coeff: -0.312D-05 0.148D-04 0.563D-04-0.107D-03-0.331D-02 0.539D-01 + Coeff: -0.290D+00 0.124D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=2.56D-07 MaxDP=2.87D-06 DE=-2.75D-09 OVMax= 1.57D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -112.749022634032 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 3.58D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -112.749022634032 IErMin= 9 ErrMin= 3.58D-08 + ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-14 BMatP= 1.35D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-06 0.455D-05 0.136D-04 0.613D-05-0.477D-04-0.349D-02 + Coeff-Com: 0.244D-01-0.145D+00 0.112D+01 + Coeff: -0.253D-06 0.455D-05 0.136D-04 0.613D-05-0.477D-04-0.349D-02 + Coeff: 0.244D-01-0.145D+00 0.112D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=9.34D-09 MaxDP=6.94D-08 DE=-1.81D-11 OVMax= 5.83D-08 + + SCF Done: E(ROHF) = -112.749022634 A.U. after 9 cycles + NFock= 9 Conv=0.93D-08 -V/T= 2.0015 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.125826468504D+02 PE=-3.106497967340D+02 EE= 6.285791859637D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.30D-04 + Largest core mixing into a valence orbital is 3.63D-05 + Largest valence mixing into a core orbital is 1.30D-04 + Largest core mixing into a valence orbital is 3.63D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.2846911710D-15 + Leave Link 801 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33371946 + LASXX= 9480 LTotXX= 9480 LenRXX= 9480 + LTotAB= 11427 MaxLAS= 60450 LenRXY= 60450 + NonZer= 65910 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 790826 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33371946 + LASXX= 9480 LTotXX= 9480 LenRXX= 60450 + LTotAB= 7431 MaxLAS= 60450 LenRXY= 7431 + NonZer= 65910 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 788777 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1202204194D-01 E2= -0.3803256771D-01 + alpha-beta T2 = 0.6839319828D-01 E2= -0.2111500729D+00 + beta-beta T2 = 0.1202204194D-01 E2= -0.3803256771D-01 + ANorm= 0.1045197246D+01 + E2 = -0.2872152083D+00 EUMP2 = -0.11303623784234D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11274902263D+03 E(PMP2)= -0.11303623784D+03 + Leave Link 804 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.32927607D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.1407311D-02 conv= 1.00D-05. + RLE energy= -0.2828969130 + E3= 0.10914514D-02 EROMP3= -0.11303514639D+03 + E4(SDQ)= -0.10719182D-01 ROMP4(SDQ)= -0.11304586557D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28283100 E(Corr)= -113.03185363 + NORM(A)= 0.10434834D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.4421127D-01 conv= 1.00D-05. + RLE energy= -0.2826476884 + DE(Corr)= -0.28092206 E(CORR)= -113.02994470 Delta= 1.91D-03 + NORM(A)= 0.10433674D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.8912691D-01 conv= 1.00D-05. + RLE energy= -0.2874332183 + DE(Corr)= -0.28292979 E(CORR)= -113.03195243 Delta=-2.01D-03 + NORM(A)= 0.10460350D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0073556D-01 conv= 1.00D-05. + RLE energy= -0.3001622357 + DE(Corr)= -0.28645066 E(CORR)= -113.03547329 Delta=-3.52D-03 + NORM(A)= 0.10641291D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7570318D-01 conv= 1.00D-05. + RLE energy= -0.2943509472 + DE(Corr)= -0.30189102 E(CORR)= -113.05091366 Delta=-1.54D-02 + NORM(A)= 0.10536706D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9092152D-02 conv= 1.00D-05. + RLE energy= -0.2948173675 + DE(Corr)= -0.29402193 E(CORR)= -113.04304457 Delta= 7.87D-03 + NORM(A)= 0.10545960D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.5671338D-04 conv= 1.00D-05. + RLE energy= -0.2948171424 + DE(Corr)= -0.29482049 E(CORR)= -113.04384312 Delta=-7.99D-04 + NORM(A)= 0.10546057D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1078116D-04 conv= 1.00D-05. + RLE energy= -0.2948190769 + DE(Corr)= -0.29482099 E(CORR)= -113.04384362 Delta=-5.03D-07 + NORM(A)= 0.10546055D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.8405592D-05 conv= 1.00D-05. + RLE energy= -0.2948184476 + DE(Corr)= -0.29481814 E(CORR)= -113.04384078 Delta= 2.85D-06 + NORM(A)= 0.10546059D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3457830D-05 conv= 1.00D-05. + RLE energy= -0.2948184108 + DE(Corr)= -0.29481847 E(CORR)= -113.04384110 Delta=-3.26D-07 + NORM(A)= 0.10546059D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.0666794D-06 conv= 1.00D-05. + RLE energy= -0.2948184007 + DE(Corr)= -0.29481836 E(CORR)= -113.04384100 Delta= 1.05D-07 + NORM(A)= 0.10546060D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.5014650D-07 conv= 1.00D-05. + RLE energy= -0.2948184041 + DE(Corr)= -0.29481840 E(CORR)= -113.04384104 Delta=-4.13D-08 + NORM(A)= 0.10546060D+01 + CI/CC converged in 12 iterations to DelEn=-4.13D-08 Conv= 1.00D-07 ErrA1= 7.50D-07 Conv= 1.00D-05 + Largest amplitude= 7.71D-02 + Time for triples= 2.74 seconds. + T4(CCSD)= -0.12265310D-01 + T5(CCSD)= 0.15436341D-02 + CCSD(T)= -0.11305456271D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:50:53 2019, MaxMem= 33554432 cpu: 5.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -20.66940 -11.36773 -1.52105 -0.80186 -0.63324 + Alpha occ. eigenvalues -- -0.63324 -0.54914 + Alpha virt. eigenvalues -- 0.15352 0.15352 0.38238 0.67211 0.67211 + Alpha virt. eigenvalues -- 0.72623 1.01503 1.06096 1.22488 1.22488 + Alpha virt. eigenvalues -- 1.34418 1.34418 1.55616 1.55616 1.93891 + Alpha virt. eigenvalues -- 2.33747 2.93673 2.93673 3.42367 3.42367 + Alpha virt. eigenvalues -- 3.86797 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.66940 -11.36773 -1.52105 -0.80186 -0.63324 + 1 1 O 1S 0.99716 -0.00067 -0.19951 -0.10509 0.00000 + 2 2S 0.01574 0.00066 0.41963 0.23926 0.00000 + 3 3S -0.00492 -0.00395 0.34879 0.38545 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.54803 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00176 -0.00031 -0.15950 0.49529 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.35525 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00127 0.00252 -0.02775 0.26130 0.00000 + 10 6D 0 0.00040 0.00005 0.02052 -0.02371 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03059 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00010 0.99745 -0.10908 0.12150 0.00000 + 16 2S -0.00003 0.01590 0.21499 -0.29880 0.00000 + 17 3S 0.00187 -0.00062 0.07504 -0.14110 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.29485 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00027 0.00382 0.21182 -0.12680 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.13311 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00117 0.00095 0.01134 0.04207 0.00000 + 24 6D 0 -0.00057 0.00191 0.04450 -0.01776 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.06339 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O V V V + Eigenvalues -- -0.63324 -0.54914 0.15352 0.15352 0.38238 + 1 1 O 1S 0.00000 0.01446 0.00000 0.00000 -0.09810 + 2 2S 0.00000 -0.03270 0.00000 0.00000 0.08045 + 3 3S 0.00000 -0.00780 0.00000 0.00000 1.85996 + 4 4PX 0.00000 0.00000 0.00000 -0.34776 0.00000 + 5 4PY 0.54803 0.00000 -0.34776 0.00000 0.00000 + 6 4PZ 0.00000 0.25475 0.00000 0.00000 -0.06988 + 7 5PX 0.00000 0.00000 0.00000 -0.50072 0.00000 + 8 5PY 0.35525 0.00000 -0.50072 0.00000 0.00000 + 9 5PZ 0.00000 0.15192 0.00000 0.00000 -0.58307 + 10 6D 0 0.00000 -0.01501 0.00000 0.00000 0.03596 + 11 6D+1 0.00000 0.00000 0.00000 -0.00904 0.00000 + 12 6D-1 -0.03059 0.00000 -0.00904 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.13321 0.00000 0.00000 0.03197 + 16 2S 0.00000 0.29142 0.00000 0.00000 0.07600 + 17 3S 0.00000 0.57898 0.00000 0.00000 -1.62872 + 18 4PX 0.00000 0.00000 0.00000 0.44296 0.00000 + 19 4PY 0.29485 0.00000 0.44296 0.00000 0.00000 + 20 4PZ 0.00000 -0.45273 0.00000 0.00000 -0.07766 + 21 5PX 0.00000 0.00000 0.00000 0.77134 0.00000 + 22 5PY 0.13311 0.00000 0.77134 0.00000 0.00000 + 23 5PZ 0.00000 -0.16289 0.00000 0.00000 -1.73428 + 24 6D 0 0.00000 -0.03417 0.00000 0.00000 -0.05670 + 25 6D+1 0.00000 0.00000 0.00000 -0.00897 0.00000 + 26 6D-1 0.06339 0.00000 -0.00897 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.67211 0.67211 0.72623 1.01503 1.06096 + 1 1 O 1S 0.00000 0.00000 0.02123 0.07876 0.01178 + 2 2S 0.00000 0.00000 -0.05712 -0.24234 -0.02721 + 3 3S 0.00000 0.00000 -0.39257 -0.20211 -0.96066 + 4 4PX 0.00000 -0.00563 0.00000 0.00000 0.00000 + 5 4PY -0.00563 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.09321 0.06871 -0.72028 + 7 5PX 0.00000 0.01355 0.00000 0.00000 0.00000 + 8 5PY 0.01355 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.34509 1.06695 1.24807 + 10 6D 0 0.00000 0.00000 -0.00713 0.11688 -0.05426 + 11 6D+1 0.00000 -0.05052 0.00000 0.00000 0.00000 + 12 6D-1 -0.05052 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.05099 -0.00821 0.07114 + 16 2S 0.00000 0.00000 -1.22603 1.17320 0.27550 + 17 3S 0.00000 0.00000 1.62585 -0.25018 0.76306 + 18 4PX 0.00000 1.03636 0.00000 0.00000 0.00000 + 19 4PY 1.03636 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.63388 0.89830 -0.11810 + 21 5PX 0.00000 -1.01733 0.00000 0.00000 0.00000 + 22 5PY -1.01733 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.33339 -0.36260 0.57251 + 24 6D 0 0.00000 0.00000 0.01946 -0.20503 0.54139 + 25 6D+1 0.00000 0.03346 0.00000 0.00000 0.00000 + 26 6D-1 0.03346 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 1.22488 1.22488 1.34418 1.34418 1.55616 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX -0.90418 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.90418 0.00000 0.00000 -0.38700 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 1.37680 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.37680 0.00000 0.00000 -0.24571 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.03183 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.03183 0.00000 0.00000 -0.09961 + 13 6D+2 0.00000 0.00000 0.09281 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.09281 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 4PX 0.07126 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.07126 0.00000 0.00000 -0.06417 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.58116 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.58116 0.00000 0.00000 0.24061 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 -0.28847 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.28847 0.00000 0.00000 1.04564 + 27 6D+2 0.00000 0.00000 0.98279 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.98279 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.55616 1.93891 2.33747 2.93673 2.93673 + 1 1 O 1S 0.00000 -0.00684 -0.00713 0.00000 0.00000 + 2 2S 0.00000 -1.53035 1.29663 0.00000 0.00000 + 3 3S 0.00000 3.97409 -0.54018 0.00000 0.00000 + 4 4PX -0.38700 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 -0.41888 -0.83058 0.00000 0.00000 + 7 5PX -0.24571 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -0.89298 0.49100 0.00000 0.00000 + 10 6D 0 0.00000 -0.13368 0.03537 0.00000 0.00000 + 11 6D+1 -0.09961 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 1.00565 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 1.00565 + 15 2 C 1S 0.00000 -0.01193 0.08739 0.00000 0.00000 + 16 2S 0.00000 -0.31237 -0.03608 0.00000 0.00000 + 17 3S 0.00000 -1.99180 -0.00659 0.00000 0.00000 + 18 4PX -0.06417 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 -0.55414 -0.42162 0.00000 0.00000 + 21 5PX 0.24061 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 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basis, Debye-Ang): + XX= -10.0368 YY= -10.0368 ZZ= -12.1315 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6982 YY= 0.6982 ZZ= -1.3965 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 6.0208 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.0428 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.0428 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.2370 YYYY= -8.2370 ZZZZ= -35.4996 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.7457 XXZZ= -6.6683 YYZZ= -6.6683 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.246020865323D+01 E-N=-3.106497971737D+02 KE= 1.125826468504D+02 + Symmetry A1 KE= 1.046651686372D+02 + Symmetry A2 KE= 7.368383006643D-52 + Symmetry B1 KE= 3.958739106582D+00 + Symmetry B2 KE= 3.958739106582D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.669398 29.201325 + 2 O -11.367730 16.039686 + 3 O -1.521051 2.892168 + 4 O -0.801856 2.626312 + 5 O -0.633242 1.979370 + 6 O -0.633242 1.979370 + 7 O -0.549137 1.573093 + 8 V 0.153518 1.442121 + 9 V 0.153518 1.442121 + 10 V 0.382385 0.933970 + 11 V 0.672114 2.064134 + 12 V 0.672114 2.064134 + 13 V 0.726230 1.999134 + 14 V 1.015028 2.981267 + 15 V 1.060964 2.981921 + 16 V 1.224881 3.394021 + 17 V 1.224881 3.394021 + 18 V 1.344177 1.929236 + 19 V 1.344177 1.929236 + 20 V 1.556158 2.580021 + 21 V 1.556158 2.580021 + 22 V 1.938907 3.890662 + 23 V 2.337469 5.129061 + 24 V 2.936731 4.210893 + 25 V 2.936731 4.210893 + 26 V 3.423668 4.790222 + 27 V 3.423668 4.790222 + 28 V 3.867967 5.843700 + Total kinetic energy from orbitals= 1.125826468504D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:50:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1O1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114\\Versi + on=ES64L-G09RevD.01\State=1-SG\HF=-112.7490226\MP2=-113.0362378\MP3=-1 + 13.0351464\PUHF=-112.7490226\PMP2-0=-113.0362378\MP4SDQ=-113.0458656\C + CSD=-113.043841\CCSD(T)=-113.0545627\RMSD=9.336e-09\PG=C*V [C*(C1O1)]\ + \@ + + + GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. + + -- MAURICE CHEVALIER + Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:50:53 2019. diff --git a/G09/Molecules/VDZ/CO.xyz b/G09/Molecules/VDZ/CO.xyz new file mode 100644 index 0000000..9ad27e9 --- /dev/null +++ b/G09/Molecules/VDZ/CO.xyz @@ -0,0 +1,5 @@ +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/G09/Molecules/VDZ/CO2.inp b/G09/Molecules/VDZ/CO2.inp new file mode 100644 index 0000000..9fb4cd8 --- /dev/null +++ b/G09/Molecules/VDZ/CO2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/G09/Molecules/VDZ/CO2.out b/G09/Molecules/VDZ/CO2.out new file mode 100644 index 0000000..764b6b5 --- /dev/null +++ b/G09/Molecules/VDZ/CO2.out @@ -0,0 +1,1881 @@ + Entering Gaussian System, Link 0=g09 + Input=CO2.inp + Output=CO2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39870.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39871. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:50:54 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 R + X 1 1. 2 90. + O 1 R 3 90. 2 180. 0 + Variables: + R 1.16288 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 16 + AtmWgt= 12.0000000 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 8.0000000 8.0000000 + Leave Link 101 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.162879 0.000000 + 3 O 1.162879 2.325759 0.000000 + Stoichiometry CO2 + Framework group D*H[O(C),C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 11.6825023 11.6825023 + Leave Link 202 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 66 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 2.197523704958 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 2.197523704958 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 2.197523704958 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 2.197523704958 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 2.197523704958 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 2.197523704958 + 0.1185000000D+01 0.1000000000D+01 + Atom O3 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -2.197523704958 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O3 Shell 14 S 7 bf 30 - 30 0.000000000000 0.000000000000 -2.197523704958 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O3 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.197523704958 + 0.3023000000D+00 0.1000000000D+01 + Atom O3 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -2.197523704958 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O3 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -2.197523704958 + 0.2753000000D+00 0.1000000000D+01 + Atom O3 Shell 18 D 1 bf 38 - 42 0.000000000000 0.000000000000 -2.197523704958 + 0.1185000000D+01 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 5 symmetry adapted cartesian basis functions of B2U symmetry. + There are 5 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.2473807728 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 42 RedAO= T EigKep= 2.92D-02 NBF= 12 2 4 4 1 9 5 5 + NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 4 1 9 5 5 + Leave Link 302 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -187.661852569374 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) + (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) + (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) + (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1285294. + IVT= 25427 IEndB= 25427 NGot= 33554432 MDV= 33412438 + LenX= 33412438 LenY= 33409972 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -187.578897116791 + DIIS: error= 4.93D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -187.578897116791 IErMin= 1 ErrMin= 4.93D-02 + ErrMax= 4.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 1.40D-01 + IDIUse=3 WtCom= 5.07D-01 WtEn= 4.93D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.711 Goal= None Shift= 0.000 + GapD= 0.711 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.88D-03 MaxDP=7.46D-02 OVMax= 7.22D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -187.628256918709 Delta-E= -0.049359801918 Rises=F Damp=F + DIIS: error= 2.54D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -187.628256918709 IErMin= 2 ErrMin= 2.54D-02 + ErrMax= 2.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-02 BMatP= 1.40D-01 + IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-01 + Coeff-Com: 0.281D+00 0.719D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.210D+00 0.790D+00 + Gap= 0.762 Goal= None Shift= 0.000 + RMSDP=2.90D-03 MaxDP=3.14D-02 DE=-4.94D-02 OVMax= 5.38D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -187.647564660944 Delta-E= -0.019307742235 Rises=F Damp=F + DIIS: error= 9.43D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -187.647564660944 IErMin= 3 ErrMin= 9.43D-03 + ErrMax= 9.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-03 BMatP= 3.11D-02 + IDIUse=3 WtCom= 9.06D-01 WtEn= 9.43D-02 + Coeff-Com: -0.364D-01 0.243D+00 0.793D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.329D-01 0.220D+00 0.813D+00 + Gap= 0.749 Goal= None Shift= 0.000 + RMSDP=8.57D-04 MaxDP=1.19D-02 DE=-1.93D-02 OVMax= 1.11D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -187.650507028115 Delta-E= -0.002942367170 Rises=F Damp=F + DIIS: error= 1.32D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -187.650507028115 IErMin= 4 ErrMin= 1.32D-03 + ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 4.56D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 + Coeff-Com: -0.401D-02-0.119D-01 0.233D-01 0.993D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.395D-02-0.118D-01 0.230D-01 0.993D+00 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=1.23D-04 MaxDP=1.79D-03 DE=-2.94D-03 OVMax= 2.71D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -187.650548587593 Delta-E= -0.000041559479 Rises=F Damp=F + DIIS: error= 4.24D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -187.650548587593 IErMin= 5 ErrMin= 4.24D-04 + ErrMax= 4.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 2.64D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03 + Coeff-Com: 0.301D-02-0.167D-01-0.806D-01-0.768D-01 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.300D-02-0.166D-01-0.803D-01-0.764D-01 0.117D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=5.90D-05 MaxDP=8.85D-04 DE=-4.16D-05 OVMax= 8.71D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -187.650553824990 Delta-E= -0.000005237397 Rises=F Damp=F + DIIS: error= 5.35D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -187.650553824990 IErMin= 6 ErrMin= 5.35D-05 + ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-08 BMatP= 4.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.852D-03 0.647D-02 0.269D-01-0.458D-02-0.426D+00 0.140D+01 + Coeff: -0.852D-03 0.647D-02 0.269D-01-0.458D-02-0.426D+00 0.140D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=1.16D-05 MaxDP=1.35D-04 DE=-5.24D-06 OVMax= 2.16D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -187.650554010062 Delta-E= -0.000000185072 Rises=F Damp=F + DIIS: error= 7.75D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -187.650554010062 IErMin= 7 ErrMin= 7.75D-06 + ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 8.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-03-0.117D-02-0.486D-02 0.150D-02 0.829D-01-0.341D+00 + Coeff-Com: 0.126D+01 + Coeff: 0.145D-03-0.117D-02-0.486D-02 0.150D-02 0.829D-01-0.341D+00 + Coeff: 0.126D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=1.48D-05 DE=-1.85D-07 OVMax= 2.06D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -187.650554011870 Delta-E= -0.000000001808 Rises=F Damp=F + DIIS: error= 6.73D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -187.650554011870 IErMin= 8 ErrMin= 6.73D-07 + ErrMax= 6.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-12 BMatP= 1.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D-04 0.144D-03 0.591D-03-0.327D-03-0.103D-01 0.463D-01 + Coeff-Com: -0.236D+00 0.120D+01 + Coeff: -0.181D-04 0.144D-03 0.591D-03-0.327D-03-0.103D-01 0.463D-01 + Coeff: -0.236D+00 0.120D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=1.20D-06 DE=-1.81D-09 OVMax= 1.67D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -187.650554011885 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.83D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -187.650554011885 IErMin= 9 ErrMin= 4.83D-08 + ErrMax= 4.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-14 BMatP= 9.66D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-06-0.494D-05-0.209D-04 0.283D-04 0.327D-03-0.142D-02 + Coeff-Com: 0.702D-02-0.917D-01 0.109D+01 + Coeff: 0.654D-06-0.494D-05-0.209D-04 0.283D-04 0.327D-03-0.142D-02 + Coeff: 0.702D-02-0.917D-01 0.109D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=7.14D-09 MaxDP=5.86D-08 DE=-1.52D-11 OVMax= 1.11D-07 + + SCF Done: E(ROHF) = -187.650554012 A.U. after 9 cycles + NFock= 9 Conv=0.71D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.873416547598D+02 PE=-5.595463046136D+02 EE= 1.263067150691D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 4.83D-05 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 4.83D-05 + Range of M.O.s used for correlation: 4 42 + NBasis= 42 NAE= 11 NBE= 11 NFC= 3 NFV= 0 + NROrb= 39 NOA= 8 NOB= 8 NVA= 31 NVB= 31 + Singles contribution to E2= -0.9581737836D-15 + Leave Link 801 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 33346265 + LASXX= 25766 LTotXX= 25766 LenRXX= 55362 + LTotAB= 29596 MaxLAS= 201864 LenRXY= 0 + NonZer= 81128 LenScr= 720896 LnRSAI= 201864 + LnScr1= 720896 LExtra= 0 Total= 1699018 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 8 LenV= 33346265 + LASXX= 25766 LTotXX= 25766 LenRXX= 44486 + LTotAB= 18720 MaxLAS= 201864 LenRXY= 0 + NonZer= 70252 LenScr= 720896 LnRSAI= 201864 + LnScr1= 720896 LExtra= 0 Total= 1688142 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2039810921D-01 E2= -0.6773622251D-01 + alpha-beta T2 = 0.1016403296D+00 E2= -0.3467309821D+00 + beta-beta T2 = 0.2039810921D-01 E2= -0.6773622251D-01 + ANorm= 0.1068848234D+01 + E2 = -0.4822034272D+00 EUMP2 = -0.18813275743904D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.18765055401D+03 E(PMP2)= -0.18813275744D+03 + Leave Link 804 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 3 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1234350. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= -0.57673389D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0292366D-01 conv= 1.00D-05. + RLE energy= -0.4742757299 + E3= 0.13827551D-01 EROMP3= -0.18811892989D+03 + E4(SDQ)= -0.13858796D-01 ROMP4(SDQ)= -0.18813278868D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.47414322 E(Corr)= -188.12469723 + NORM(A)= 0.10658918D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.2348837D-01 conv= 1.00D-05. + RLE energy= -0.4693893002 + DE(Corr)= -0.46009470 E(CORR)= -188.11064871 Delta= 1.40D-02 + NORM(A)= 0.10638724D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.9328801D-01 conv= 1.00D-05. + RLE energy= -0.4755465769 + DE(Corr)= -0.46666600 E(CORR)= -188.11722001 Delta=-6.57D-03 + NORM(A)= 0.10663546D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.8733665D-01 conv= 1.00D-05. + RLE energy= -0.4802043562 + DE(Corr)= -0.46685875 E(CORR)= -188.11741276 Delta=-1.93D-04 + NORM(A)= 0.10801381D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.7437993D-01 conv= 1.00D-05. + RLE energy= -0.4790551077 + DE(Corr)= -0.48737438 E(CORR)= -188.13792839 Delta=-2.05D-02 + NORM(A)= 0.10725157D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.7252585D-02 conv= 1.00D-05. + RLE energy= -0.4790653783 + DE(Corr)= -0.47762485 E(CORR)= -188.12817886 Delta= 9.75D-03 + NORM(A)= 0.10734909D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.4981005D-03 conv= 1.00D-05. + RLE energy= -0.4790824632 + DE(Corr)= -0.47909175 E(CORR)= -188.12964576 Delta=-1.47D-03 + NORM(A)= 0.10735189D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.4783461D-04 conv= 1.00D-05. + RLE energy= -0.4790862446 + DE(Corr)= -0.47908647 E(CORR)= -188.12964048 Delta= 5.28D-06 + NORM(A)= 0.10735204D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3093562D-04 conv= 1.00D-05. + RLE energy= -0.4790848541 + DE(Corr)= -0.47908395 E(CORR)= -188.12963796 Delta= 2.52D-06 + NORM(A)= 0.10735208D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.5049526D-05 conv= 1.00D-05. + RLE energy= -0.4790848919 + DE(Corr)= -0.47908533 E(CORR)= -188.12963935 Delta=-1.38D-06 + NORM(A)= 0.10735201D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.0657131D-05 conv= 1.00D-05. + RLE energy= -0.4790848119 + DE(Corr)= -0.47908477 E(CORR)= -188.12963878 Delta= 5.65D-07 + NORM(A)= 0.10735201D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.6320561D-06 conv= 1.00D-05. + RLE energy= -0.4790849061 + DE(Corr)= -0.47908490 E(CORR)= -188.12963891 Delta=-1.28D-07 + NORM(A)= 0.10735202D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.2629550D-06 conv= 1.00D-05. + RLE energy= -0.4790848975 + DE(Corr)= -0.47908488 E(CORR)= -188.12963890 Delta= 1.23D-08 + NORM(A)= 0.10735202D+01 + CI/CC converged in 13 iterations to DelEn= 1.23D-08 Conv= 1.00D-07 ErrA1= 1.26D-06 Conv= 1.00D-05 + Largest amplitude= 6.93D-02 + Time for triples= 35.89 seconds. + T4(CCSD)= -0.20382199D-01 + T5(CCSD)= 0.23023475D-02 + CCSD(T)= -0.18814771875D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:52:57 2019, MaxMem= 33554432 cpu: 44.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) + (SGG) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) + (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) + (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -20.65199 -20.65196 -11.47014 -1.52828 -1.47460 + Alpha occ. eigenvalues -- -0.79493 -0.73640 -0.70753 -0.70753 -0.53613 + Alpha occ. eigenvalues -- -0.53613 + Alpha virt. eigenvalues -- 0.21509 0.21509 0.25089 0.48759 0.60168 + Alpha virt. eigenvalues -- 0.60168 0.76843 0.98614 1.04928 1.12425 + Alpha virt. eigenvalues -- 1.12425 1.25523 1.25523 1.37566 1.37566 + Alpha virt. eigenvalues -- 1.45367 1.57587 1.57587 1.86340 2.32374 + Alpha virt. eigenvalues -- 2.87252 2.87252 3.01245 3.01245 3.10905 + Alpha virt. eigenvalues -- 3.11720 3.11720 3.75770 3.87118 3.87118 + Alpha virt. eigenvalues -- 3.92776 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O + Eigenvalues -- -20.65199 -20.65196 -11.47014 -1.52828 -1.47460 + 1 1 C 1S 0.00000 0.00021 0.99720 -0.14552 0.00000 + 2 2S 0.00000 -0.00008 0.01722 0.29608 0.00000 + 3 3S 0.00000 0.00124 0.00073 0.10002 0.00000 + 4 4PX 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0.00000 + 33 4PY 0.95223 0.47612 0.47612 0.00000 + 34 4PZ 0.87490 0.43745 0.43745 0.00000 + 35 5PX 0.63731 0.31865 0.31865 0.00000 + 36 5PY 0.63731 0.31865 0.31865 0.00000 + 37 5PZ 0.43297 0.21648 0.21648 0.00000 + 38 6D 0 0.01172 0.00586 0.00586 0.00000 + 39 6D+1 0.00750 0.00375 0.00375 0.00000 + 40 6D-1 0.00750 0.00375 0.00375 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 3.976469 0.750786 0.750786 + 2 O 0.750786 7.538254 -0.028060 + 3 O 0.750786 -0.028060 7.538254 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 + 3 O 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.521959 0.000000 + 2 O -0.260980 0.000000 + 3 O -0.260980 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.521959 0.000000 + 2 O -0.260980 0.000000 + 3 O -0.260980 0.000000 + Electronic spatial extent (au): = 113.6502 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.5343 YY= -14.5343 ZZ= -19.8696 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.7784 YY= 1.7784 ZZ= -3.5569 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.4576 YYYY= -10.4576 ZZZZ= -101.5999 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.4859 XXZZ= -18.2382 YYZZ= -18.2382 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.824738077283D+01 E-N=-5.595463050431D+02 KE= 1.873416547598D+02 + Symmetry AG KE= 1.013635173080D+02 + Symmetry B1G KE= 1.403532473456D-33 + Symmetry B2G KE= 4.689436232325D+00 + Symmetry B3G KE= 4.689436232325D+00 + Symmetry AU KE= 1.503675362517D-34 + Symmetry B1U KE= 6.926615681851D+01 + Symmetry B2U KE= 3.666554084338D+00 + Symmetry B3U KE= 3.666554084338D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -20.651995 29.201224 + 2 (SGG)--O -20.651962 29.200947 + 3 (SGG)--O -11.470138 16.027922 + 4 (SGG)--O -1.528280 2.757357 + 5 (SGU)--O -1.474595 2.857750 + 6 (SGG)--O -0.794933 2.695533 + 7 (SGU)--O -0.736399 2.574105 + 8 (PIU)--O -0.707525 1.833277 + 9 (PIU)--O -0.707525 1.833277 + 10 (PIG)--O -0.536128 2.344718 + 11 (PIG)--O -0.536128 2.344718 + 12 (PIU)--V 0.215089 2.073009 + 13 (PIU)--V 0.215089 2.073009 + 14 (SGG)--V 0.250893 1.627431 + 15 (SGU)--V 0.487595 1.106593 + 16 (PIU)--V 0.601678 1.828852 + 17 (PIU)--V 0.601678 1.828852 + 18 (SGG)--V 0.768430 3.138164 + 19 (SGU)--V 0.986141 2.656363 + 20 (SGG)--V 1.049279 2.290491 + 21 (PIG)--V 1.124254 2.878147 + 22 (PIG)--V 1.124254 2.878147 + 23 (DLTG)--V 1.255229 1.925760 + 24 (DLTG)--V 1.255229 1.925760 + 25 (PIU)--V 1.375658 3.711929 + 26 (PIU)--V 1.375658 3.711929 + 27 (SGU)--V 1.453673 5.438522 + 28 (PIG)--V 1.575872 3.235605 + 29 (PIG)--V 1.575872 3.235605 + 30 (SGG)--V 1.863404 3.814770 + 31 (SGU)--V 2.323740 4.551204 + 32 (DLTU)--V 2.872516 4.147645 + 33 (DLTU)--V 2.872516 4.147645 + 34 (DLTG)--V 3.012449 4.264037 + 35 (DLTG)--V 3.012449 4.264037 + 36 (SGG)--V 3.109046 6.489562 + 37 (PIU)--V 3.117203 4.582678 + 38 (PIU)--V 3.117203 4.582678 + 39 (SGG)--V 3.757700 5.632379 + 40 (PIG)--V 3.871180 5.212370 + 41 (PIG)--V 3.871180 5.212370 + 42 (SGU)--V 3.927756 6.033513 + Total kinetic energy from orbitals= 1.873416547598D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1O2\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.16287946\X,1,1 + .,2,90.\O,1,1.16287946,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\State= + 1-SGG\HF=-187.650554\MP2=-188.1327574\MP3=-188.1189299\PUHF=-187.65055 + 4\PMP2-0=-188.1327574\MP4SDQ=-188.1327887\CCSD=-188.1296389\CCSD(T)=-1 + 88.1477187\RMSD=7.141e-09\PG=D*H [O(C1),C*(O1.O1)]\\@ + + + EDUCATION DOESN'T COST + ... IT PAYS! + + -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 + Job cpu time: 0 days 0 hours 0 minutes 45.9 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:52:58 2019. diff --git a/G09/Molecules/VDZ/CO2.xyz b/G09/Molecules/VDZ/CO2.xyz new file mode 100644 index 0000000..d4fe15f --- /dev/null +++ b/G09/Molecules/VDZ/CO2.xyz @@ -0,0 +1,7 @@ +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/G09/Molecules/VDZ/CS.inp b/G09/Molecules/VDZ/CS.inp new file mode 100644 index 0000000..9115469 --- /dev/null +++ b/G09/Molecules/VDZ/CS.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/G09/Molecules/VDZ/CS.out b/G09/Molecules/VDZ/CS.out new file mode 100644 index 0000000..c61199d --- /dev/null +++ b/G09/Molecules/VDZ/CS.out @@ -0,0 +1,1441 @@ + Entering Gaussian System, Link 0=g09 + Input=CS.inp + Output=CS.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39876.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39877. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:52:58 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + Variables: + CS 1.54093 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 32 + AtmWgt= 12.0000000 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 6.0000000 16.0000000 + Leave Link 101 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.540932 + --------------------------------------------------------------------- + Stoichiometry CS + Framework group C*V[C*(CS)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.120678 + 2 16 0 0.000000 0.000000 0.420254 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529 + Leave Link 202 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.117774379459 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.117774379459 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.117774379459 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.117774379459 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.117774379459 + 0.5500000000D+00 0.1000000000D+01 + Atom S2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 0.794165392297 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 0.794165392297 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 0.794165392297 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 0.794165392297 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 0.794165392297 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 0.794165392297 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.794165392297 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.794165392297 + 0.4790000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 32.9677148309 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 2.08D-02 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -434.933692632032 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1014682. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -435.215094623153 + DIIS: error= 5.19D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -435.215094623153 IErMin= 1 ErrMin= 5.19D-02 + ErrMax= 5.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 + IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.466 Goal= None Shift= 0.000 + GapD= 0.466 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.45D-02 MaxDP=1.05D-01 OVMax= 2.33D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -435.256720154552 Delta-E= -0.041625531399 Rises=F Damp=F + DIIS: error= 3.93D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -435.256720154552 IErMin= 2 ErrMin= 3.93D-02 + ErrMax= 3.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-02 BMatP= 1.20D-01 + IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01 + Coeff-Com: 0.402D+00 0.598D+00 + Coeff-En: 0.363D+00 0.637D+00 + Coeff: 0.386D+00 0.614D+00 + Gap= 0.513 Goal= None Shift= 0.000 + RMSDP=8.76D-03 MaxDP=1.10D-01 DE=-4.16D-02 OVMax= 1.05D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -435.326978835070 Delta-E= -0.070258680518 Rises=F Damp=F + DIIS: error= 6.74D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -435.326978835070 IErMin= 3 ErrMin= 6.74D-03 + ErrMax= 6.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 6.16D-02 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-02 + Coeff-Com: -0.574D-01 0.513D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.536D-01 0.478D-01 0.101D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=1.39D-03 MaxDP=1.10D-02 DE=-7.03D-02 OVMax= 2.62D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -435.329243177906 Delta-E= -0.002264342836 Rises=F Damp=F + DIIS: error= 1.59D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -435.329243177906 IErMin= 4 ErrMin= 1.59D-03 + ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.19D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 + Coeff-Com: 0.151D-01-0.715D-01-0.340D+00 0.140D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.149D-01-0.704D-01-0.334D+00 0.139D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=7.98D-04 MaxDP=1.08D-02 DE=-2.26D-03 OVMax= 7.06D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -435.329495577799 Delta-E= -0.000252399893 Rises=F Damp=F + DIIS: error= 4.04D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -435.329495577799 IErMin= 5 ErrMin= 4.04D-04 + ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-06 BMatP= 1.23D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 + Coeff-Com: -0.327D-02 0.151D-01 0.768D-01-0.512D+00 0.142D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.325D-02 0.150D-01 0.765D-01-0.510D+00 0.142D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=2.59D-04 MaxDP=2.42D-03 DE=-2.52D-04 OVMax= 2.72D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -435.329515197342 Delta-E= -0.000019619543 Rises=F Damp=F + DIIS: error= 7.60D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -435.329515197342 IErMin= 6 ErrMin= 7.60D-05 + ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 6.06D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.840D-03 0.578D-02 0.258D-01-0.866D-01-0.129D+00 0.119D+01 + Coeff: -0.840D-03 0.578D-02 0.258D-01-0.866D-01-0.129D+00 0.119D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=6.11D-05 MaxDP=6.08D-04 DE=-1.96D-05 OVMax= 5.98D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -435.329516156675 Delta-E= -0.000000959333 Rises=F Damp=F + DIIS: error= 1.41D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -435.329516156675 IErMin= 7 ErrMin= 1.41D-05 + ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-09 BMatP= 2.76D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-03-0.107D-02-0.497D-02 0.310D-01-0.623D-01-0.736D-01 + Coeff-Com: 0.111D+01 + Coeff: 0.195D-03-0.107D-02-0.497D-02 0.310D-01-0.623D-01-0.736D-01 + Coeff: 0.111D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=7.25D-06 MaxDP=6.29D-05 DE=-9.59D-07 OVMax= 6.83D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -435.329516173366 Delta-E= -0.000000016691 Rises=F Damp=F + DIIS: error= 2.70D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -435.329516173366 IErMin= 8 ErrMin= 2.70D-06 + ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 6.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D-04 0.337D-04 0.409D-03-0.416D-02 0.129D-01-0.721D-02 + Coeff-Com: -0.210D+00 0.121D+01 + Coeff: -0.201D-04 0.337D-04 0.409D-03-0.416D-02 0.129D-01-0.721D-02 + Coeff: -0.210D+00 0.121D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=1.32D-06 MaxDP=1.51D-05 DE=-1.67D-08 OVMax= 1.09D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -435.329516173781 Delta-E= -0.000000000415 Rises=F Damp=F + DIIS: error= 1.92D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -435.329516173781 IErMin= 9 ErrMin= 1.92D-07 + ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 2.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-05 0.885D-05-0.118D-04 0.340D-03-0.148D-02 0.276D-02 + Coeff-Com: 0.184D-01-0.199D+00 0.118D+01 + Coeff: 0.118D-05 0.885D-05-0.118D-04 0.340D-03-0.148D-02 0.276D-02 + Coeff: 0.184D-01-0.199D+00 0.118D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=8.09D-08 MaxDP=9.55D-07 DE=-4.15D-10 OVMax= 7.58D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -435.329516173783 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.55D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -435.329516173783 IErMin=10 ErrMin= 2.55D-08 + ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-14 BMatP= 1.21D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.345D-07-0.237D-05-0.366D-05-0.281D-05 0.117D-03-0.510D-03 + Coeff-Com: -0.507D-03 0.203D-01-0.223D+00 0.120D+01 + Coeff: 0.345D-07-0.237D-05-0.366D-05-0.281D-05 0.117D-03-0.510D-03 + Coeff: -0.507D-03 0.203D-01-0.223D+00 0.120D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=1.72D-08 MaxDP=1.88D-07 DE=-2.10D-12 OVMax= 1.15D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -435.329516173783 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.55D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -435.329516173783 IErMin=11 ErrMin= 5.55D-09 + ErrMax= 5.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-16 BMatP= 1.92D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.533D-07 0.164D-06 0.133D-05-0.102D-04 0.210D-04 0.178D-04 + Coeff-Com: -0.362D-03 0.160D-02 0.810D-03-0.140D+00 0.114D+01 + Coeff: -0.533D-07 0.164D-06 0.133D-05-0.102D-04 0.210D-04 0.178D-04 + Coeff: -0.362D-03 0.160D-02 0.810D-03-0.140D+00 0.114D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=2.35D-09 MaxDP=2.27D-08 DE=-3.98D-13 OVMax= 1.49D-08 + + SCF Done: E(ROHF) = -435.329516174 A.U. after 11 cycles + NFock= 11 Conv=0.23D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.353061060875D+02 PE=-1.100698555494D+03 EE= 1.970952184021D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.16D-04 + Largest core mixing into a valence orbital is 1.54D-04 + Largest valence mixing into a core orbital is 3.16D-04 + Largest core mixing into a valence orbital is 1.54D-04 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 11 NBE= 11 NFC= 6 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.1229571447D-16 + Leave Link 801 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33356627 + LASXX= 9480 LTotXX= 9480 LenRXX= 9480 + LTotAB= 11427 MaxLAS= 77350 LenRXY= 77350 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 807726 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33356627 + LASXX= 9480 LTotXX= 9480 LenRXX= 77350 + LTotAB= 7431 MaxLAS= 77350 LenRXY= 7431 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 805677 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1636360160D-01 E2= -0.3177112091D-01 + alpha-beta T2 = 0.8998430819D-01 E2= -0.1801797903D+00 + beta-beta T2 = 0.1636360160D-01 E2= -0.3177112091D-01 + ANorm= 0.1059580819D+01 + E2 = -0.2437220321D+00 EUMP2 = -0.43557323820593D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43532951617D+03 E(PMP2)= -0.43557323821D+03 + Leave Link 804 at Mon Mar 25 23:53:00 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.17699092D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.7843728D-02 conv= 1.00D-05. + RLE energy= -0.2365929872 + E3= -0.10355234D-01 EROMP3= -0.43558359344D+03 + E4(SDQ)= -0.83717747D-02 ROMP4(SDQ)= -0.43559196521D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.23637817 E(Corr)= -435.56589435 + NORM(A)= 0.10557185D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.0135277D-01 conv= 1.00D-05. + RLE energy= -0.2387337367 + DE(Corr)= -0.24600610 E(CORR)= -435.57552228 Delta=-9.63D-03 + NORM(A)= 0.10564865D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2330726D-01 conv= 1.00D-05. + RLE energy= -0.2480682299 + DE(Corr)= -0.24869681 E(CORR)= -435.57821298 Delta=-2.69D-03 + NORM(A)= 0.10622537D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1417230D-01 conv= 1.00D-05. + RLE energy= -0.2611882458 + DE(Corr)= -0.25258450 E(CORR)= -435.58210067 Delta=-3.89D-03 + NORM(A)= 0.10767244D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3381519D-02 conv= 1.00D-05. + RLE energy= -0.2606674795 + DE(Corr)= -0.26113369 E(CORR)= -435.59064986 Delta=-8.55D-03 + NORM(A)= 0.10764731D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.3619840D-03 conv= 1.00D-05. + RLE energy= -0.2607879773 + DE(Corr)= -0.26065105 E(CORR)= -435.59016723 Delta= 4.83D-04 + NORM(A)= 0.10769065D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4599369D-03 conv= 1.00D-05. + RLE energy= -0.2607726905 + DE(Corr)= -0.26077418 E(CORR)= -435.59029035 Delta=-1.23D-04 + NORM(A)= 0.10769315D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.2305927D-04 conv= 1.00D-05. + RLE energy= -0.2607779623 + DE(Corr)= -0.26078086 E(CORR)= -435.59029703 Delta=-6.68D-06 + NORM(A)= 0.10769313D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3008101D-04 conv= 1.00D-05. + RLE energy= -0.2607759508 + DE(Corr)= -0.26077567 E(CORR)= -435.59029184 Delta= 5.19D-06 + NORM(A)= 0.10769312D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.8425975D-05 conv= 1.00D-05. + RLE energy= -0.2607767489 + DE(Corr)= -0.26077643 E(CORR)= -435.59029261 Delta=-7.66D-07 + NORM(A)= 0.10769319D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4460986D-05 conv= 1.00D-05. + RLE energy= -0.2607764913 + DE(Corr)= -0.26077638 E(CORR)= -435.59029256 Delta= 4.84D-08 + NORM(A)= 0.10769323D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.1613346D-06 conv= 1.00D-05. + RLE energy= -0.2607766667 + DE(Corr)= -0.26077668 E(CORR)= -435.59029286 Delta=-2.98D-07 + NORM(A)= 0.10769324D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0008405D-06 conv= 1.00D-05. + RLE energy= -0.2607766534 + DE(Corr)= -0.26077663 E(CORR)= -435.59029280 Delta= 5.69D-08 + NORM(A)= 0.10769325D+01 + CI/CC converged in 13 iterations to DelEn= 5.69D-08 Conv= 1.00D-07 ErrA1= 2.00D-06 Conv= 1.00D-05 + Largest amplitude= 9.92D-02 + Time for triples= 4.42 seconds. + T4(CCSD)= -0.16166602D-01 + T5(CCSD)= 0.18173705D-02 + CCSD(T)= -0.43560464203D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 7.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + 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31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99912 0.99956 0.99956 0.00000 + 2 2S 0.86221 0.43111 0.43111 0.00000 + 3 3S 0.90427 0.45214 0.45214 0.00000 + 4 4PX 0.27752 0.13876 0.13876 0.00000 + 5 4PY 0.27752 0.13876 0.13876 0.00000 + 6 4PZ 0.87458 0.43729 0.43729 0.00000 + 7 5PX 0.23451 0.11726 0.11726 0.00000 + 8 5PY 0.23451 0.11726 0.11726 0.00000 + 9 5PZ 0.32424 0.16212 0.16212 0.00000 + 10 6D 0 0.02081 0.01040 0.01040 0.00000 + 11 6D+1 0.02466 0.01233 0.01233 0.00000 + 12 6D-1 0.02466 0.01233 0.01233 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 2.00009 1.00004 1.00004 0.00000 + 16 2S 2.00489 1.00244 1.00244 0.00000 + 17 3S 0.93053 0.46527 0.46527 0.00000 + 18 4S 0.90542 0.45271 0.45271 0.00000 + 19 5PX 1.99607 0.99804 0.99804 0.00000 + 20 5PY 1.99607 0.99804 0.99804 0.00000 + 21 5PZ 1.99657 0.99829 0.99829 0.00000 + 22 6PX 0.75259 0.37629 0.37629 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0.0000 Y= 0.0000 Z= 1.4267 Tot= 1.4267 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.4180 YY= -18.4180 ZZ= -20.4420 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6746 YY= 0.6746 ZZ= -1.3493 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 12.2871 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.4266 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.4266 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -22.3447 YYYY= -22.3447 ZZZZ= -94.8322 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.4482 XXZZ= -17.0503 YYZZ= -17.0503 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.296771483090D+01 E-N=-1.100698555433D+03 KE= 4.353061060875D+02 + Symmetry A1 KE= 3.589139714175D+02 + Symmetry A2 KE= 6.287652129382D-51 + Symmetry B1 KE= 3.819606733502D+01 + Symmetry B2 KE= 3.819606733502D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.998040 121.176798 + 2 O -11.359782 16.045808 + 3 O -9.006391 18.707245 + 4 O -6.687225 17.581915 + 5 O -6.684992 17.589032 + 6 O -6.684992 17.589032 + 7 O -1.101468 2.182543 + 8 O -0.690254 2.135839 + 9 O -0.467958 1.626837 + 10 O -0.459953 1.509002 + 11 O -0.459953 1.509002 + 12 V 0.069021 1.241045 + 13 V 0.069021 1.241045 + 14 V 0.273878 1.262506 + 15 V 0.543097 1.544479 + 16 V 0.626429 2.190744 + 17 V 0.626429 2.190744 + 18 V 0.659811 2.493194 + 19 V 0.736465 2.871034 + 20 V 0.754403 2.458650 + 21 V 0.754403 2.458650 + 22 V 0.775833 1.648664 + 23 V 0.775833 1.648664 + 24 V 0.856274 2.044360 + 25 V 0.856274 2.044360 + 26 V 1.069392 2.519548 + 27 V 1.403748 3.023976 + 28 V 1.414359 1.981877 + 29 V 1.414359 1.981877 + 30 V 1.730487 2.469990 + 31 V 1.730487 2.469990 + 32 V 2.120011 3.882253 + Total kinetic energy from orbitals= 4.353061060875D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1S1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.54093216\\Vers + ion=ES64L-G09RevD.01\State=1-SG\HF=-435.3295162\MP2=-435.5732382\MP3=- + 435.5835934\PUHF=-435.3295162\PMP2-0=-435.5732382\MP4SDQ=-435.5919652\ + CCSD=-435.5902928\CCSD(T)=-435.604642\RMSD=2.348e-09\PG=C*V [C*(C1S1)] + \\@ + + + MICRO CREDO - NEVER TRUST A COMPUTER BIGGER + BIGGER THAN YOU CAN LIFT. + Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:53:17 2019. diff --git a/G09/Molecules/VDZ/CS.xyz b/G09/Molecules/VDZ/CS.xyz new file mode 100644 index 0000000..f7bc3f2 --- /dev/null +++ b/G09/Molecules/VDZ/CS.xyz @@ -0,0 +1,5 @@ +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/G09/Molecules/VDZ/Cl2.inp b/G09/Molecules/VDZ/Cl2.inp new file mode 100644 index 0000000..1a11ab1 --- /dev/null +++ b/G09/Molecules/VDZ/Cl2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/G09/Molecules/VDZ/Cl2.out b/G09/Molecules/VDZ/Cl2.out new file mode 100644 index 0000000..6a12108 --- /dev/null +++ b/G09/Molecules/VDZ/Cl2.out @@ -0,0 +1,1606 @@ + Entering Gaussian System, Link 0=g09 + Input=Cl2.inp + Output=Cl2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39890.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39891. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:53:17 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + Cl 1 R + Variables: + R 2.01648 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 35 + AtmWgt= 34.9688527 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 -8.1650000 + NMagM= 0.8218740 0.8218740 + AtZNuc= 17.0000000 17.0000000 + Leave Link 101 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.016482 + --------------------------------------------------------------------- + Stoichiometry Cl2 + Framework group D*H[C*(Cl.Cl)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 1.008241 + 2 17 0 0.000000 0.000000 -1.008241 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842 + Leave Link 202 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.905299592714 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.905299592714 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.905299592714 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.905299592714 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.905299592714 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.905299592714 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.905299592714 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.905299592714 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.905299592714 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.905299592714 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.905299592714 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.905299592714 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.905299592714 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.905299592714 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.905299592714 + 0.6000000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 75.8410911085 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 5.37D-02 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -918.058529251770 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) + (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) + (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1111012. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -918.937474776071 + DIIS: error= 6.85D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -918.937474776071 IErMin= 1 ErrMin= 6.85D-02 + ErrMax= 6.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-02 BMatP= 8.29D-02 + IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.472 Goal= None Shift= 0.000 + GapD= 0.472 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.71D-03 MaxDP=2.33D-02 OVMax= 1.10D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -918.959729201021 Delta-E= -0.022254424951 Rises=F Damp=F + DIIS: error= 5.97D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -918.959729201021 IErMin= 2 ErrMin= 5.97D-03 + ErrMax= 5.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 8.29D-02 + IDIUse=3 WtCom= 9.40D-01 WtEn= 5.97D-02 + Coeff-Com: 0.284D-01 0.972D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.267D-01 0.973D+00 + Gap= 0.478 Goal= None Shift= 0.000 + RMSDP=1.03D-03 MaxDP=7.44D-03 DE=-2.23D-02 OVMax= 1.28D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -918.960823268707 Delta-E= -0.001094067686 Rises=F Damp=F + DIIS: error= 2.42D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -918.960823268707 IErMin= 3 ErrMin= 2.42D-03 + ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.05D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 + Coeff-Com: -0.100D-01 0.193D+00 0.817D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.978D-02 0.188D+00 0.822D+00 + Gap= 0.478 Goal= None Shift= 0.000 + RMSDP=2.37D-04 MaxDP=1.98D-03 DE=-1.09D-03 OVMax= 1.06D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -918.960941033184 Delta-E= -0.000117764477 Rises=F Damp=F + DIIS: error= 3.71D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -918.960941033184 IErMin= 4 ErrMin= 3.71D-04 + ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 1.10D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 + Coeff-Com: 0.158D-02-0.801D-01-0.194D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.158D-02-0.798D-01-0.194D+00 0.127D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=5.67D-05 MaxDP=3.74D-04 DE=-1.18D-04 OVMax= 9.12D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -918.960946024013 Delta-E= -0.000004990829 Rises=F Damp=F + DIIS: error= 3.06D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -918.960946024013 IErMin= 5 ErrMin= 3.06D-05 + ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 2.60D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-03 0.274D-02 0.184D-03-0.871D-01 0.108D+01 + Coeff: 0.128D-03 0.274D-02 0.184D-03-0.871D-01 0.108D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=5.15D-06 MaxDP=3.16D-05 DE=-4.99D-06 OVMax= 5.50D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -918.960946059657 Delta-E= -0.000000035644 Rises=F Damp=F + DIIS: error= 5.54D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -918.960946059657 IErMin= 6 ErrMin= 5.54D-06 + ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-10 BMatP= 1.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.753D-04 0.199D-02 0.533D-02-0.268D-01-0.655D-01 0.109D+01 + Coeff: -0.753D-04 0.199D-02 0.533D-02-0.268D-01-0.655D-01 0.109D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.09D-06 MaxDP=1.32D-05 DE=-3.56D-08 OVMax= 6.74D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -918.960946060623 Delta-E= -0.000000000966 Rises=F Damp=F + DIIS: error= 6.16D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -918.960946060623 IErMin= 7 ErrMin= 6.16D-07 + ErrMax= 6.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-12 BMatP= 5.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.489D-05-0.198D-03-0.381D-03 0.341D-02-0.174D-01-0.989D-01 + Coeff-Com: 0.111D+01 + Coeff: 0.489D-05-0.198D-03-0.381D-03 0.341D-02-0.174D-01-0.989D-01 + Coeff: 0.111D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.69D-07 MaxDP=1.57D-06 DE=-9.66D-10 OVMax= 9.17D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -918.960946060641 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 4.65D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -918.960946060641 IErMin= 8 ErrMin= 4.65D-08 + ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-14 BMatP= 8.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.356D-06 0.193D-04 0.287D-04-0.385D-03 0.324D-02 0.940D-02 + Coeff-Com: -0.185D+00 0.117D+01 + Coeff: -0.356D-06 0.193D-04 0.287D-04-0.385D-03 0.324D-02 0.940D-02 + Coeff: -0.185D+00 0.117D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.30D-08 MaxDP=8.33D-08 DE=-1.71D-11 OVMax= 5.46D-08 + + Cycle 9 Pass 1 IDiag 1: + E= -918.960946060641 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.91D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -918.960946060641 IErMin= 9 ErrMin= 3.91D-09 + ErrMax= 3.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-16 BMatP= 5.85D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.356D-07-0.212D-05-0.375D-05 0.495D-04-0.452D-03-0.102D-02 + Coeff-Com: 0.253D-01-0.203D+00 0.118D+01 + Coeff: 0.356D-07-0.212D-05-0.375D-05 0.495D-04-0.452D-03-0.102D-02 + Coeff: 0.253D-01-0.203D+00 0.118D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.06D-09 MaxDP=1.20D-08 DE=-4.55D-13 OVMax= 6.59D-09 + + SCF Done: E(ROHF) = -918.960946061 A.U. after 9 cycles + NFock= 9 Conv=0.11D-08 -V/T= 1.9999 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.190747799908D+02 PE=-2.339903072157D+03 EE= 4.260262549967D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.15D-04 + Largest core mixing into a valence orbital is 2.15D-04 + Largest valence mixing into a core orbital is 3.15D-04 + Largest core mixing into a valence orbital is 2.15D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 17 NBE= 17 NFC= 10 NFV= 0 + NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19 + Singles contribution to E2= -0.1879726776D-16 + Leave Link 801 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33344091 + LASXX= 6117 LTotXX= 6117 LenRXX= 13659 + LTotAB= 7542 MaxLAS= 77714 LenRXY= 0 + NonZer= 19776 LenScr= 720896 LnRSAI= 77714 + LnScr1= 720896 LExtra= 0 Total= 1533165 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33344091 + LASXX= 6117 LTotXX= 6117 LenRXX= 10204 + LTotAB= 4087 MaxLAS= 77714 LenRXY= 0 + NonZer= 16321 LenScr= 720896 LnRSAI= 77714 + LnScr1= 720896 LExtra= 0 Total= 1529710 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1346980953D-01 E2= -0.3548868901D-01 + alpha-beta T2 = 0.7709378789D-01 E2= -0.1999699650D+00 + beta-beta T2 = 0.1346980953D-01 E2= -0.3548868901D-01 + ANorm= 0.1050729940D+01 + E2 = -0.2709473430D+00 EUMP2 = -0.91923189340364D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.91896094606D+03 E(PMP2)= -0.91923189340D+03 + Leave Link 804 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.30502801D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.7250537D-02 conv= 1.00D-05. + RLE energy= -0.2650789093 + E3= -0.24504449D-01 EROMP3= -0.91925639785D+03 + E4(SDQ)= -0.10915661D-02 ROMP4(SDQ)= -0.91925748942D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26494899 E(Corr)= -919.22589505 + NORM(A)= 0.10482630D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6910416D-01 conv= 1.00D-05. + RLE energy= -0.2720060915 + DE(Corr)= -0.28910077 E(CORR)= -919.25004683 Delta=-2.42D-02 + NORM(A)= 0.10508625D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.8911490D-01 conv= 1.00D-05. + RLE energy= -0.2794572304 + DE(Corr)= -0.29066405 E(CORR)= -919.25161011 Delta=-1.56D-03 + NORM(A)= 0.10542132D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0510099D-01 conv= 1.00D-05. + RLE energy= -0.2946625283 + DE(Corr)= -0.29240114 E(CORR)= -919.25334720 Delta=-1.74D-03 + NORM(A)= 0.10620719D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2704308D-02 conv= 1.00D-05. + RLE energy= -0.2961926867 + DE(Corr)= -0.29611002 E(CORR)= -919.25705608 Delta=-3.71D-03 + NORM(A)= 0.10630135D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.1648064D-03 conv= 1.00D-05. + RLE energy= -0.2965580384 + DE(Corr)= -0.29646991 E(CORR)= -919.25741597 Delta=-3.60D-04 + NORM(A)= 0.10632494D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.1479118D-04 conv= 1.00D-05. + RLE energy= -0.2965607117 + DE(Corr)= -0.29655944 E(CORR)= -919.25750550 Delta=-8.95D-05 + NORM(A)= 0.10632562D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2786652D-04 conv= 1.00D-05. + RLE energy= -0.2965605256 + DE(Corr)= -0.29656079 E(CORR)= -919.25750685 Delta=-1.35D-06 + NORM(A)= 0.10632552D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9179185D-05 conv= 1.00D-05. + RLE energy= -0.2965602916 + DE(Corr)= -0.29656023 E(CORR)= -919.25750629 Delta= 5.66D-07 + NORM(A)= 0.10632550D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6622364D-05 conv= 1.00D-05. + RLE energy= -0.2965604102 + DE(Corr)= -0.29656036 E(CORR)= -919.25750642 Delta=-1.35D-07 + NORM(A)= 0.10632550D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.7871744D-06 conv= 1.00D-05. + RLE energy= -0.2965603540 + DE(Corr)= -0.29656035 E(CORR)= -919.25750641 Delta= 1.10D-08 + NORM(A)= 0.10632550D+01 + CI/CC converged in 11 iterations to DelEn= 1.10D-08 Conv= 1.00D-07 ErrA1= 6.79D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 13 13 18 18 -0.110911D+00 + Largest amplitude= 1.11D-01 + Time for triples= 5.44 seconds. + T4(CCSD)= -0.65035530D-02 + T5(CCSD)= 0.10385113D-03 + CCSD(T)= -0.91926390611D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:53:43 2019, MaxMem= 33554432 cpu: 11.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) + (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -104.89523-104.89523 -10.61948 -10.61937 -8.08757 + Alpha occ. eigenvalues -- -8.08736 -8.08216 -8.08216 -8.08215 -8.08215 + Alpha occ. eigenvalues -- -1.21558 -1.02011 -0.59173 -0.56610 -0.56610 + Alpha occ. eigenvalues -- -0.44772 -0.44772 + Alpha virt. eigenvalues -- 0.03141 0.62194 0.67900 0.70381 0.70381 + Alpha virt. eigenvalues -- 0.75869 0.75869 0.76329 0.78612 0.78612 + Alpha virt. eigenvalues -- 0.91563 0.91563 0.96425 0.97241 0.97241 + Alpha virt. eigenvalues -- 1.05859 1.16210 1.16210 1.62344 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -104.89523-104.89523 -10.61948 -10.61937 -8.08757 + 1 1 Cl 1S 0.70812 0.70812 -0.19748 -0.19744 -0.00127 + 2 2S -0.00354 -0.00351 0.73284 0.73325 0.00467 + 3 3S 0.00053 0.00062 0.02436 0.02549 -0.00066 + 4 4S -0.00027 -0.00049 -0.00626 -0.01001 0.00023 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00004 -0.00004 -0.00417 -0.00415 0.70626 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.00084 -0.00072 0.00228 + 11 7PX 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0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.13929 + 32 8D 0 0.00000 0.01180 + 33 8D+1 0.00000 0.00000 0.00244 + 34 8D-1 0.00000 0.00000 0.00000 0.00244 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00009 1.00005 1.00005 0.00000 + 2 2S 2.00583 1.00292 1.00292 0.00000 + 3 3S 0.96804 0.48402 0.48402 0.00000 + 4 4S 0.98765 0.49383 0.49383 0.00000 + 5 5PX 2.00040 1.00020 1.00020 0.00000 + 6 5PY 2.00040 1.00020 1.00020 0.00000 + 7 5PZ 1.99882 0.99941 0.99941 0.00000 + 8 6PX 1.16335 0.58168 0.58168 0.00000 + 9 6PY 1.16335 0.58168 0.58168 0.00000 + 10 6PZ 0.63503 0.31751 0.31751 0.00000 + 11 7PX 0.82839 0.41419 0.41419 0.00000 + 12 7PY 0.82839 0.41419 0.41419 0.00000 + 13 7PZ 0.37436 0.18718 0.18718 0.00000 + 14 8D 0 0.03017 0.01509 0.01509 0.00000 + 15 8D+1 0.00786 0.00393 0.00393 0.00000 + 16 8D-1 0.00786 0.00393 0.00393 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 2.00009 1.00005 1.00005 0.00000 + 20 2S 2.00583 1.00292 1.00292 0.00000 + 21 3S 0.96804 0.48402 0.48402 0.00000 + 22 4S 0.98765 0.49383 0.49383 0.00000 + 23 5PX 2.00040 1.00020 1.00020 0.00000 + 24 5PY 2.00040 1.00020 1.00020 0.00000 + 25 5PZ 1.99882 0.99941 0.99941 0.00000 + 26 6PX 1.16335 0.58168 0.58168 0.00000 + 27 6PY 1.16335 0.58168 0.58168 0.00000 + 28 6PZ 0.63503 0.31751 0.31751 0.00000 + 29 7PX 0.82839 0.41419 0.41419 0.00000 + 30 7PY 0.82839 0.41419 0.41419 0.00000 + 31 7PZ 0.37436 0.18718 0.18718 0.00000 + 32 8D 0 0.03017 0.01509 0.01509 0.00000 + 33 8D+1 0.00786 0.00393 0.00393 0.00000 + 34 8D-1 0.00786 0.00393 0.00393 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.922715 0.077285 + 2 Cl 0.077285 16.922715 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Electronic spatial extent (au): = 177.9257 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -25.5401 YY= -25.5401 ZZ= -22.2243 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.1053 YY= -1.1053 ZZ= 2.2105 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -27.5738 YYYY= -27.5738 ZZZZ= -151.8150 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.1913 XXZZ= -34.8585 YYZZ= -34.8585 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.584109110850D+01 E-N=-2.339903072263D+03 KE= 9.190747799908D+02 + Symmetry AG KE= 3.695468650429D+02 + Symmetry B1G KE= 3.889564503872D-35 + Symmetry B2G KE= 4.633552894602D+01 + Symmetry B3G KE= 4.633552894602D+01 + Symmetry AU KE= 8.016593626367D-35 + Symmetry B1U KE= 3.656842357618D+02 + Symmetry B2U KE= 4.558631064705D+01 + Symmetry B3U KE= 4.558631064705D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -104.895228 137.133433 + 2 (SGU)--O -104.895226 137.134079 + 3 (SGG)--O -10.619479 21.793525 + 4 (SGU)--O -10.619375 21.791399 + 5 (SGG)--O -8.087567 20.615406 + 6 (SGU)--O -8.087361 20.623506 + 7 (PIU)--O -8.082156 20.652826 + 8 (PIU)--O -8.082156 20.652826 + 9 (PIG)--O -8.082148 20.654553 + 10 (PIG)--O -8.082148 20.654553 + 11 (SGG)--O -1.215576 2.809090 + 12 (SGU)--O -1.020113 3.293135 + 13 (SGG)--O -0.591726 2.421979 + 14 (PIU)--O -0.566098 2.140329 + 15 (PIU)--O -0.566098 2.140329 + 16 (PIG)--O -0.447719 2.513211 + 17 (PIG)--O -0.447719 2.513211 + 18 (SGU)--V 0.031405 2.662832 + 19 (SGG)--V 0.621936 1.871629 + 20 (SGU)--V 0.679000 3.407074 + 21 (PIU)--V 0.703808 3.172979 + 22 (PIU)--V 0.703808 3.172979 + 23 (PIG)--V 0.758687 3.026127 + 24 (PIG)--V 0.758687 3.026127 + 25 (SGG)--V 0.763289 3.552473 + 26 (PIU)--V 0.786123 2.005035 + 27 (PIU)--V 0.786123 2.005035 + 28 (DLTG)--V 0.915625 2.066898 + 29 (DLTG)--V 0.915625 2.066898 + 30 (SGU)--V 0.964252 3.445144 + 31 (DLTU)--V 0.972406 2.133962 + 32 (DLTU)--V 0.972406 2.133962 + 33 (SGG)--V 1.058591 3.756223 + 34 (PIG)--V 1.162102 2.419200 + 35 (PIG)--V 1.162102 2.419200 + 36 (SGU)--V 1.623438 3.175315 + Total kinetic energy from orbitals= 9.190747799908D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl2\LOOS\25-Mar-2019\0\\ + #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\Cl,1,2.01648224\\Ver + sion=ES64L-G09RevD.01\State=1-SGG\HF=-918.9609461\MP2=-919.2318934\MP3 + =-919.2563979\PUHF=-918.9609461\PMP2-0=-919.2318934\MP4SDQ=-919.257489 + 4\CCSD=-919.2575064\CCSD(T)=-919.2639061\RMSD=1.057e-09\PG=D*H [C*(Cl1 + .Cl1)]\\@ + + + ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, + BUT QUEERER THAN WE CAN SUPPOSE ... + + -- J. B. S. HALDANE + Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:53:44 2019. diff --git a/G09/Molecules/VDZ/Cl2.xyz b/G09/Molecules/VDZ/Cl2.xyz new file mode 100644 index 0000000..85261f1 --- /dev/null +++ b/G09/Molecules/VDZ/Cl2.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/G09/Molecules/VDZ/ClF.inp b/G09/Molecules/VDZ/ClF.inp new file mode 100644 index 0000000..cfa19ee --- /dev/null +++ b/G09/Molecules/VDZ/ClF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/G09/Molecules/VDZ/ClF.out b/G09/Molecules/VDZ/ClF.out new file mode 100644 index 0000000..0a8d3c6 --- /dev/null +++ b/G09/Molecules/VDZ/ClF.out @@ -0,0 +1,1437 @@ + Entering Gaussian System, Link 0=g09 + Input=ClF.inp + Output=ClF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39892.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39893. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:53:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + Cl 1 R1 + Variables: + R1 1.64275 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 35 + AtmWgt= 18.9984033 34.9688527 + NucSpn= 1 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 + NMagM= 2.6288670 0.8218740 + AtZNuc= 9.0000000 17.0000000 + Leave Link 101 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.642751 + --------------------------------------------------------------------- + Stoichiometry ClF + Framework group C*V[C*(FCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 -1.074106 + 2 17 0 0.000000 0.000000 0.568645 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782 + Leave Link 202 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.029766717715 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.029766717715 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.029766717715 + 0.1640000000D+01 0.1000000000D+01 + Atom Cl2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 1.074582379967 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 1.074582379967 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 1.074582379967 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.074582379967 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 1.074582379967 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 1.074582379967 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 1.074582379967 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.074582379967 + 0.6000000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 49.2856940974 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 1.20D-01 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -558.367901784030 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1013436. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -558.816369015894 + DIIS: error= 5.40D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -558.816369015894 IErMin= 1 ErrMin= 5.40D-02 + ErrMax= 5.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-02 BMatP= 8.27D-02 + IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.568 Goal= None Shift= 0.000 + GapD= 0.568 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.99D-03 MaxDP=5.93D-02 OVMax= 5.93D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -558.839206086265 Delta-E= -0.022837070371 Rises=F Damp=F + DIIS: error= 1.43D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -558.839206086265 IErMin= 2 ErrMin= 1.43D-02 + ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-03 BMatP= 8.27D-02 + IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 + Coeff-Com: 0.140D+00 0.860D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.120D+00 0.880D+00 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=2.36D-03 MaxDP=2.12D-02 DE=-2.28D-02 OVMax= 3.02D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -558.842945392986 Delta-E= -0.003739306720 Rises=F Damp=F + DIIS: error= 6.79D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -558.842945392986 IErMin= 3 ErrMin= 6.79D-03 + ErrMax= 6.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 7.35D-03 + IDIUse=3 WtCom= 9.32D-01 WtEn= 6.79D-02 + Coeff-Com: -0.121D-01 0.309D+00 0.703D+00 + Coeff-En: 0.000D+00 0.289D-01 0.971D+00 + Coeff: -0.113D-01 0.290D+00 0.722D+00 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=7.77D-04 MaxDP=1.09D-02 DE=-3.74D-03 OVMax= 1.31D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -558.844083670297 Delta-E= -0.001138277312 Rises=F Damp=F + DIIS: error= 9.88D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -558.844083670297 IErMin= 4 ErrMin= 9.88D-04 + ErrMax= 9.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 1.67D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03 + Coeff-Com: -0.515D-02-0.389D-01 0.371D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.510D-02-0.385D-01 0.367D-01 0.101D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=1.04D-04 MaxDP=1.28D-03 DE=-1.14D-03 OVMax= 5.55D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -558.844106456934 Delta-E= -0.000022786637 Rises=F Damp=F + DIIS: error= 1.75D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -558.844106456934 IErMin= 5 ErrMin= 1.75D-04 + ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 2.81D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 + Coeff-Com: 0.160D-02-0.202D-01-0.388D-01-0.717D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.160D-02-0.201D-01-0.388D-01-0.716D-01 0.113D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=4.42D-05 MaxDP=4.96D-04 DE=-2.28D-05 OVMax= 6.69D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -558.844108557302 Delta-E= -0.000002100368 Rises=F Damp=F + DIIS: error= 6.59D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -558.844108557302 IErMin= 6 ErrMin= 6.59D-05 + ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.524D-03 0.107D-01 0.207D-01-0.306D-01-0.554D+00 0.155D+01 + Coeff: -0.524D-03 0.107D-01 0.207D-01-0.306D-01-0.554D+00 0.155D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=1.92D-05 MaxDP=1.90D-04 DE=-2.10D-06 OVMax= 3.44D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -558.844108815744 Delta-E= -0.000000258442 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -558.844108815744 IErMin= 7 ErrMin= 5.16D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04-0.896D-03-0.117D-02 0.755D-02 0.315D-01-0.198D+00 + Coeff-Com: 0.116D+01 + Coeff: 0.183D-04-0.896D-03-0.117D-02 0.755D-02 0.315D-01-0.198D+00 + Coeff: 0.116D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=1.84D-06 MaxDP=1.61D-05 DE=-2.58D-07 OVMax= 3.66D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -558.844108818387 Delta-E= -0.000000002644 Rises=F Damp=F + DIIS: error= 7.16D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -558.844108818387 IErMin= 8 ErrMin= 7.16D-07 + ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-04-0.252D-03-0.443D-03 0.253D-03 0.125D-01-0.320D-01 + Coeff-Com: -0.381D-01 0.106D+01 + Coeff: 0.145D-04-0.252D-03-0.443D-03 0.253D-03 0.125D-01-0.320D-01 + Coeff: -0.381D-01 0.106D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=2.03D-07 MaxDP=1.32D-06 DE=-2.64D-09 OVMax= 2.40D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -558.844108818431 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 1.10D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -558.844108818431 IErMin= 9 ErrMin= 1.10D-07 + ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-13 BMatP= 3.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.990D-06 0.194D-04 0.292D-04-0.133D-03-0.727D-03 0.471D-02 + Coeff-Com: -0.280D-01-0.431D-01 0.107D+01 + Coeff: -0.990D-06 0.194D-04 0.292D-04-0.133D-03-0.727D-03 0.471D-02 + Coeff: -0.280D-01-0.431D-01 0.107D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=3.38D-08 MaxDP=2.96D-07 DE=-4.37D-11 OVMax= 4.35D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -558.844108818431 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.67D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -558.844108818431 IErMin=10 ErrMin= 1.67D-08 + ErrMax= 1.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 5.14D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-06 0.213D-05 0.547D-05 0.148D-04-0.178D-03 0.940D-04 + Coeff-Com: 0.431D-02-0.182D-01-0.128D+00 0.114D+01 + Coeff: -0.116D-06 0.213D-05 0.547D-05 0.148D-04-0.178D-03 0.940D-04 + Coeff: 0.431D-02-0.182D-01-0.128D+00 0.114D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=4.91D-09 MaxDP=4.62D-08 DE=-2.27D-13 OVMax= 4.74D-08 + + SCF Done: E(ROHF) = -558.844108818 A.U. after 10 cycles + NFock= 10 Conv=0.49D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.588542830135D+02 PE=-1.430857427856D+03 EE= 2.638733419268D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.89D-04 + Largest core mixing into a valence orbital is 1.71D-04 + Largest valence mixing into a core orbital is 2.89D-04 + Largest core mixing into a valence orbital is 1.71D-04 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19 + Singles contribution to E2= -0.2028965367D-15 + Leave Link 801 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33358296 + LASXX= 12179 LTotXX= 12179 LenRXX= 12179 + LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290 + NonZer= 116298 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 841365 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33358296 + LASXX= 12179 LTotXX= 12179 LenRXX= 108290 + LTotAB= 8144 MaxLAS= 108290 LenRXY= 8144 + NonZer= 116298 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 837330 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1143082090D-01 E2= -0.4272288065D-01 + alpha-beta T2 = 0.6868643967D-01 E2= -0.2413711211D+00 + beta-beta T2 = 0.1143082090D-01 E2= -0.4272288065D-01 + ANorm= 0.1044771784D+01 + E2 = -0.3268168824D+00 EUMP2 = -0.55917092570082D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.55884410882D+03 E(PMP2)= -0.55917092570D+03 + Leave Link 804 at Mon Mar 25 23:53:46 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.16550457D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.8003367D-02 conv= 1.00D-05. + RLE energy= -0.3220502240 + E3= -0.11713248D-01 EROMP3= -0.55918263895D+03 + E4(SDQ)= -0.51025607D-02 ROMP4(SDQ)= -0.55918774151D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32197967 E(Corr)= -559.16608849 + NORM(A)= 0.10429499D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8585901D-01 conv= 1.00D-05. + RLE energy= -0.3244369669 + DE(Corr)= -0.33328347 E(CORR)= -559.17739229 Delta=-1.13D-02 + NORM(A)= 0.10438143D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1620162D-01 conv= 1.00D-05. + RLE energy= -0.3308865680 + DE(Corr)= -0.33495473 E(CORR)= -559.17906355 Delta=-1.67D-03 + NORM(A)= 0.10465788D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2600370D-01 conv= 1.00D-05. + RLE energy= -0.3458411982 + DE(Corr)= -0.33727788 E(CORR)= -559.18138670 Delta=-2.32D-03 + NORM(A)= 0.10559560D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.3717844D-02 conv= 1.00D-05. + RLE energy= -0.3415800021 + DE(Corr)= -0.34446486 E(CORR)= -559.18857368 Delta=-7.19D-03 + NORM(A)= 0.10530879D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9720782D-02 conv= 1.00D-05. + RLE energy= -0.3431888027 + DE(Corr)= -0.34241219 E(CORR)= -559.18652101 Delta= 2.05D-03 + NORM(A)= 0.10542861D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5420421D-03 conv= 1.00D-05. + RLE energy= -0.3431814730 + DE(Corr)= -0.34318871 E(CORR)= -559.18729753 Delta=-7.77D-04 + NORM(A)= 0.10542911D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9632256D-04 conv= 1.00D-05. + RLE energy= -0.3431833564 + DE(Corr)= -0.34318409 E(CORR)= -559.18729291 Delta= 4.61D-06 + NORM(A)= 0.10542919D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1244021D-04 conv= 1.00D-05. + RLE energy= -0.3431830559 + DE(Corr)= -0.34318189 E(CORR)= -559.18729070 Delta= 2.21D-06 + NORM(A)= 0.10542922D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.9024360D-05 conv= 1.00D-05. + RLE energy= -0.3431834849 + DE(Corr)= -0.34318307 E(CORR)= -559.18729189 Delta=-1.18D-06 + NORM(A)= 0.10542922D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.5069323D-05 conv= 1.00D-05. + RLE energy= -0.3431832781 + DE(Corr)= -0.34318323 E(CORR)= -559.18729205 Delta=-1.66D-07 + NORM(A)= 0.10542923D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.8724975D-06 conv= 1.00D-05. + RLE energy= -0.3431834380 + DE(Corr)= -0.34318342 E(CORR)= -559.18729224 Delta=-1.91D-07 + NORM(A)= 0.10542923D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6014466D-06 conv= 1.00D-05. + RLE energy= -0.3431834203 + DE(Corr)= -0.34318340 E(CORR)= -559.18729221 Delta= 2.87D-08 + NORM(A)= 0.10542924D+01 + CI/CC converged in 13 iterations to DelEn= 2.87D-08 Conv= 1.00D-07 ErrA1= 3.60D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 11 11 14 14 -0.110166D+00 + Largest amplitude= 1.10D-01 + Time for triples= 6.22 seconds. + T4(CCSD)= -0.71500934D-02 + T5(CCSD)= 0.44353585D-03 + CCSD(T)= -0.55919399877D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:54:11 2019, MaxMem= 33554432 cpu: 10.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.93162 -26.35535 -10.65197 -8.12052 -8.11417 + Alpha occ. eigenvalues -- -8.11417 -1.63310 -1.10569 -0.71561 -0.71561 + Alpha occ. eigenvalues -- -0.68509 -0.49266 -0.49266 + Alpha virt. eigenvalues -- 0.06838 0.69068 0.71730 0.71730 0.77666 + Alpha virt. eigenvalues -- 0.90596 0.90596 0.92661 0.92661 1.14137 + Alpha virt. eigenvalues -- 1.51498 1.51498 1.56480 2.37847 3.94606 + Alpha virt. eigenvalues -- 3.94606 3.96213 3.96213 4.20286 + Molecular Orbital Coefficients: + 1 2 3 4 5 + 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0.00048 0.00000 + 12 6D-1 0.00095 0.00048 0.00048 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 2.00009 1.00004 1.00004 0.00000 + 16 2S 2.00510 1.00255 1.00255 0.00000 + 17 3S 0.99038 0.49519 0.49519 0.00000 + 18 4S 0.95139 0.47569 0.47569 0.00000 + 19 5PX 2.00050 1.00025 1.00025 0.00000 + 20 5PY 2.00050 1.00025 1.00025 0.00000 + 21 5PZ 1.99850 0.99925 0.99925 0.00000 + 22 6PX 1.19811 0.59905 0.59905 0.00000 + 23 6PY 1.19811 0.59905 0.59905 0.00000 + 24 6PZ 0.49470 0.24735 0.24735 0.00000 + 25 7PX 0.80470 0.40235 0.40235 0.00000 + 26 7PY 0.80470 0.40235 0.40235 0.00000 + 27 7PZ 0.17267 0.08633 0.08633 0.00000 + 28 8D 0 0.04169 0.02085 0.02085 0.00000 + 29 8D+1 0.01265 0.00633 0.00633 0.00000 + 30 8D-1 0.01265 0.00633 0.00633 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 9.230515 0.083036 + 2 Cl 0.083036 16.603413 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F -0.313551 0.000000 + 2 Cl 0.313551 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F -0.313551 0.000000 + 2 Cl 0.313551 0.000000 + Electronic spatial extent (au): = 94.2829 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.4346 Tot= 1.4346 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.2394 YY= -17.2394 ZZ= -16.0581 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3938 YY= -0.3938 ZZ= 0.7876 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5597 XYY= 0.0000 + XXY= 0.0000 XXZ= -2.1746 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -2.1746 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.8819 YYYY= -15.8819 ZZZZ= -63.0756 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.2940 XXZZ= -14.3908 YYZZ= -14.3908 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.928569409744D+01 E-N=-1.430857427490D+03 KE= 5.588542830135D+02 + Symmetry A1 KE= 4.536314765543D+02 + Symmetry A2 KE=-8.255043796216D-51 + Symmetry B1 KE= 5.261140322959D+01 + Symmetry B2 KE= 5.261140322959D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.931618 137.134170 + 2 O -26.355353 37.252789 + 3 O -10.651975 21.797019 + 4 O -8.120524 20.615401 + 5 O -8.114172 20.657899 + 6 O -8.114172 20.657899 + 7 O -1.633100 3.772569 + 8 O -1.105688 3.333154 + 9 O -0.715611 2.993880 + 10 O -0.715611 2.993880 + 11 O -0.685091 2.910637 + 12 O -0.492658 2.653922 + 13 O -0.492658 2.653922 + 14 V 0.068382 2.871255 + 15 V 0.690679 3.470932 + 16 V 0.717298 3.049407 + 17 V 0.717298 3.049407 + 18 V 0.776658 3.473199 + 19 V 0.905964 2.405278 + 20 V 0.905964 2.405278 + 21 V 0.926607 2.099819 + 22 V 0.926607 2.099819 + 23 V 1.141375 2.944695 + 24 V 1.514976 4.335386 + 25 V 1.514976 4.335386 + 26 V 1.564802 4.863058 + 27 V 2.378469 5.401602 + 28 V 3.946061 5.741002 + 29 V 3.946061 5.741002 + 30 V 3.962129 5.800403 + 31 V 3.962129 5.800403 + 32 V 4.202864 6.284186 + Total kinetic energy from orbitals= 5.588542830135D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:54:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1F1\LOOS\25-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275079\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-558.8441088\MP2=-559.1709257\MP3 + =-559.1826389\PUHF=-558.8441088\PMP2-0=-559.1709257\MP4SDQ=-559.187741 + 5\CCSD=-559.1872922\CCSD(T)=-559.1939988\RMSD=4.911e-09\PG=C*V [C*(F1C + l1)]\\@ + + + THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED + BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE + AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND + POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE + SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES + WITH THE PERSIAN KING. + -- JOHANN JOACHIM BECHER, 1635-1682 + ACTA LABORATORII CHYMICA MONACENSIS, 1669 + Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:54:11 2019. diff --git a/G09/Molecules/VDZ/ClF.xyz b/G09/Molecules/VDZ/ClF.xyz new file mode 100644 index 0000000..c6102ea --- /dev/null +++ b/G09/Molecules/VDZ/ClF.xyz @@ -0,0 +1,5 @@ +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/G09/Molecules/VDZ/ClO.inp b/G09/Molecules/VDZ/ClO.inp new file mode 100644 index 0000000..a47d310 --- /dev/null +++ b/G09/Molecules/VDZ/ClO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/G09/Molecules/VDZ/ClO.out b/G09/Molecules/VDZ/ClO.out new file mode 100644 index 0000000..d5bc70b --- /dev/null +++ b/G09/Molecules/VDZ/ClO.out @@ -0,0 +1,1553 @@ + Entering Gaussian System, Link 0=g09 + Input=ClO.inp + Output=ClO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39894.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39895. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:54:12 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + O 1 R + Variables: + R 1.59263 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 16 + AtmWgt= 34.9688527 15.9949146 + NucSpn= 3 0 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 0.0000000 + AtZNuc= 17.0000000 8.0000000 + Leave Link 101 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.592628 + --------------------------------------------------------------------- + Stoichiometry ClO(2) + Framework group C*V[C*(OCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.509641 + 2 8 0 0.000000 0.000000 -1.082987 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075 + Leave Link 202 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.963081677229 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.963081677229 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.963081677229 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.963081677229 + 0.6000000000D+00 0.1000000000D+01 + Atom O2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 -2.046548564111 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 10 S 7 bf 20 - 20 0.000000000000 0.000000000000 -2.046548564111 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -2.046548564111 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 12 P 3 bf 22 - 24 0.000000000000 0.000000000000 -2.046548564111 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 -2.046548564111 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.046548564111 + 0.1185000000D+01 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 45.1882753343 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 7.76D-02 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -533.790109824900 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + Leave Link 401 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1013674. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.103061607427 + DIIS: error= 6.82D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.103061607427 IErMin= 1 ErrMin= 6.82D-02 + ErrMax= 6.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 1.54D-01 + IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.320 Goal= None Shift= 0.000 + GapD= 0.320 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.53D-02 MaxDP=2.26D-01 OVMax= 1.84D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -534.154066718645 Delta-E= -0.051005111218 Rises=F Damp=T + DIIS: error= 2.74D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.154066718645 IErMin= 2 ErrMin= 2.74D-02 + ErrMax= 2.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-02 BMatP= 1.54D-01 + IDIUse=3 WtCom= 7.26D-01 WtEn= 2.74D-01 + Coeff-Com: 0.587D-01 0.941D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.426D-01 0.957D+00 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.27D-03 MaxDP=4.68D-02 DE=-5.10D-02 OVMax= 9.11D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -534.225439565424 Delta-E= -0.071372846779 Rises=F Damp=F + DIIS: error= 5.39D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.225439565424 IErMin= 3 ErrMin= 5.39D-03 + ErrMax= 5.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-04 BMatP= 2.51D-02 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.39D-02 + Coeff-Com: -0.322D-01 0.598D-01 0.972D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.304D-01 0.566D-01 0.974D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=3.25D-03 MaxDP=5.88D-02 DE=-7.14D-02 OVMax= 6.12D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -534.237084472512 Delta-E= -0.011644907088 Rises=F Damp=F + DIIS: error= 9.97D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.237084472512 IErMin= 3 ErrMin= 5.39D-03 + ErrMax= 9.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-03 BMatP= 6.92D-04 + IDIUse=3 WtCom= 9.10D-02 WtEn= 9.09D-01 + Coeff-Com: 0.104D+00-0.206D+00 0.267D+00 0.835D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.945D-02-0.188D-01 0.243D-01 0.985D+00 + Gap= 0.315 Goal= None Shift= 0.000 + RMSDP=2.59D-03 MaxDP=2.79D-02 DE=-1.16D-02 OVMax= 3.19D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -534.244705623795 Delta-E= -0.007621151284 Rises=F Damp=F + DIIS: error= 2.51D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.244705623795 IErMin= 5 ErrMin= 2.51D-03 + ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 6.92D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 + Coeff-Com: 0.558D-02-0.831D-02 0.194D+00 0.191D+00 0.618D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.544D-02-0.811D-02 0.189D+00 0.186D+00 0.627D+00 + Gap= 0.306 Goal= None Shift= 0.000 + RMSDP=1.27D-03 MaxDP=2.06D-02 DE=-7.62D-03 OVMax= 5.37D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -534.246534605446 Delta-E= -0.001828981651 Rises=F Damp=F + DIIS: error= 6.58D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.246534605446 IErMin= 5 ErrMin= 2.51D-03 + ErrMax= 6.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 2.13D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 + Coeff-Com: 0.341D-02-0.134D-02 0.280D+00-0.372D+00 0.284D+00 0.805D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.332D-02-0.131D-02 0.273D+00-0.362D+00 0.277D+00 0.810D+00 + Gap= 0.309 Goal= None Shift= 0.000 + RMSDP=9.25D-04 MaxDP=1.13D-02 DE=-1.83D-03 OVMax= 1.06D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -534.248610589334 Delta-E= -0.002075983887 Rises=F Damp=F + DIIS: error= 4.73D-03 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.248610589334 IErMin= 5 ErrMin= 2.51D-03 + ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-04 BMatP= 2.13D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 + Coeff-Com: -0.206D-01 0.430D-01 0.715D-02 0.154D-01 0.497D-01-0.328D+01 + Coeff-Com: 0.418D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.201D-01 0.419D-01 0.697D-02 0.150D-01 0.485D-01-0.320D+01 + Coeff: 0.410D+01 + Gap= 0.316 Goal= None Shift= 0.000 + RMSDP=2.79D-03 MaxDP=3.15D-02 DE=-2.08D-03 OVMax= 3.23D-02 + + Cycle 8 Pass 1 IDiag 1: + E= -534.251073311607 Delta-E= -0.002462722274 Rises=F Damp=F + DIIS: error= 1.03D-03 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.251073311607 IErMin= 8 ErrMin= 1.03D-03 + ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 2.13D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 + Coeff-Com: -0.195D-01 0.387D-01-0.354D-01 0.152D+00 0.150D+00-0.678D+00 + Coeff-Com: 0.454D+00 0.938D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.193D-01 0.383D-01-0.350D-01 0.151D+00 0.148D+00-0.671D+00 + Coeff: 0.449D+00 0.939D+00 + Gap= 0.314 Goal= None Shift= 0.000 + RMSDP=4.14D-04 MaxDP=6.86D-03 DE=-2.46D-03 OVMax= 1.87D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -534.251115851366 Delta-E= -0.000042539759 Rises=F Damp=F + DIIS: error= 3.84D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -534.251115851366 IErMin= 9 ErrMin= 3.84D-04 + ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.84D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 + Coeff-Com: -0.921D-02 0.186D-01-0.185D-01-0.226D-01 0.321D-01-0.841D-01 + Coeff-Com: 0.890D-01 0.127D+00 0.867D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.918D-02 0.186D-01-0.184D-01-0.225D-01 0.320D-01-0.837D-01 + Coeff: 0.887D-01 0.127D+00 0.868D+00 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=2.02D-04 MaxDP=3.27D-03 DE=-4.25D-05 OVMax= 1.28D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -534.251121042586 Delta-E= -0.000005191219 Rises=F Damp=F + DIIS: error= 3.89D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -534.251121042586 IErMin= 9 ErrMin= 3.84D-04 + ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 3.42D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 + Coeff-Com: -0.284D-02 0.585D-02-0.199D-02-0.163D-01 0.629D-02-0.720D-01 + Coeff-Com: 0.121D+00-0.299D+00 0.209D-01 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.283D-02 0.583D-02-0.198D-02-0.162D-01 0.627D-02-0.717D-01 + Coeff: 0.120D+00-0.298D+00 0.208D-01 0.124D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=6.13D-05 MaxDP=8.17D-04 DE=-5.19D-06 OVMax= 4.31D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -534.251125258515 Delta-E= -0.000004215929 Rises=F Damp=F + DIIS: error= 1.15D-04 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.251125258515 IErMin=11 ErrMin= 1.15D-04 + ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.61D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 + Coeff-Com: -0.805D-03 0.160D-02-0.341D-02 0.159D-02 0.655D-02-0.373D-01 + Coeff-Com: 0.373D-01 0.266D-01 0.806D-01-0.543D+00 0.143D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.804D-03 0.159D-02-0.340D-02 0.158D-02 0.654D-02-0.373D-01 + Coeff: 0.373D-01 0.266D-01 0.805D-01-0.542D+00 0.143D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.91D-05 MaxDP=2.67D-04 DE=-4.22D-06 OVMax= 1.38D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -534.251125724192 Delta-E= -0.000000465678 Rises=F Damp=F + DIIS: error= 4.63D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.251125724192 IErMin=12 ErrMin= 4.63D-05 + ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 2.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.345D-04-0.840D-04 0.457D-03-0.284D-03-0.136D-02-0.880D-02 + Coeff-Com: 0.156D-01 0.521D-03 0.138D-01-0.497D-01-0.353D+00 0.138D+01 + Coeff: 0.345D-04-0.840D-04 0.457D-03-0.284D-03-0.136D-02-0.880D-02 + Coeff: 0.156D-01 0.521D-03 0.138D-01-0.497D-01-0.353D+00 0.138D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.60D-05 MaxDP=2.17D-04 DE=-4.66D-07 OVMax= 1.61D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -534.251125842075 Delta-E= -0.000000117883 Rises=F Damp=F + DIIS: error= 1.75D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -534.251125842075 IErMin=13 ErrMin= 1.75D-06 + ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 4.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.204D-04 0.482D-04-0.141D-03-0.740D-04 0.390D-03 0.145D-02 + Coeff-Com: -0.271D-02-0.261D-02 0.193D-02 0.154D-01 0.500D-01-0.213D+00 + Coeff-Com: 0.115D+01 + Coeff: -0.204D-04 0.482D-04-0.141D-03-0.740D-04 0.390D-03 0.145D-02 + Coeff: -0.271D-02-0.261D-02 0.193D-02 0.154D-01 0.500D-01-0.213D+00 + Coeff: 0.115D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=5.18D-07 MaxDP=6.50D-06 DE=-1.18D-07 OVMax= 7.08D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -534.251125842156 Delta-E= -0.000000000080 Rises=F Damp=F + DIIS: error= 9.53D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -534.251125842156 IErMin=14 ErrMin= 9.53D-07 + ErrMax= 9.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-05-0.187D-05-0.466D-05 0.224D-04 0.358D-04 0.116D-03 + Coeff-Com: -0.338D-03-0.165D-03-0.529D-03 0.205D-02 0.116D-01-0.758D-01 + Coeff-Com: 0.585D-02 0.106D+01 + Coeff: 0.115D-05-0.187D-05-0.466D-05 0.224D-04 0.358D-04 0.116D-03 + Coeff: -0.338D-03-0.165D-03-0.529D-03 0.205D-02 0.116D-01-0.758D-01 + Coeff: 0.585D-02 0.106D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.57D-07 MaxDP=5.03D-06 DE=-8.03D-11 OVMax= 3.49D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -534.251125842200 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 1.46D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -534.251125842200 IErMin=15 ErrMin= 1.46D-07 + ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-13 BMatP= 1.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.747D-06-0.166D-05 0.329D-05 0.215D-05-0.140D-04-0.105D-03 + Coeff-Com: 0.152D-03 0.125D-03 0.845D-04-0.963D-03-0.208D-02 0.151D-01 + Coeff-Com: -0.424D-01-0.159D+00 0.119D+01 + Coeff: 0.747D-06-0.166D-05 0.329D-05 0.215D-05-0.140D-04-0.105D-03 + Coeff: 0.152D-03 0.125D-03 0.845D-04-0.963D-03-0.208D-02 0.151D-01 + Coeff: -0.424D-01-0.159D+00 0.119D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=6.30D-08 MaxDP=7.43D-07 DE=-4.46D-11 OVMax= 6.85D-07 + + Cycle 16 Pass 1 IDiag 1: + E= -534.251125842201 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.46D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -534.251125842201 IErMin=16 ErrMin= 1.46D-08 + ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-15 BMatP= 7.03D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.09D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.358D-07-0.233D-06-0.275D-05 0.646D-07 0.169D-04-0.117D-04 + Coeff-Com: -0.385D-04 0.624D-04 0.626D-04-0.142D-03 0.101D-02 0.468D-02 + Coeff-Com: -0.156D-01-0.111D+00 0.112D+01 + Coeff: 0.358D-07-0.233D-06-0.275D-05 0.646D-07 0.169D-04-0.117D-04 + Coeff: -0.385D-04 0.624D-04 0.626D-04-0.142D-03 0.101D-02 0.468D-02 + Coeff: -0.156D-01-0.111D+00 0.112D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=9.85D-09 MaxDP=1.55D-07 DE=-6.82D-13 OVMax= 5.28D-08 + + SCF Done: E(ROHF) = -534.251125842 A.U. after 16 cycles + NFock= 16 Conv=0.98D-08 -V/T= 1.9997 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.344313237066D+02 PE=-1.362187797608D+03 EE= 2.483170727246D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:54:13 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.81D-04 + Largest core mixing into a valence orbital is 1.59D-04 + Largest valence mixing into a core orbital is 2.84D-04 + Largest core mixing into a valence orbital is 1.57D-04 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 13 NBE= 12 NFC= 6 NFV= 0 + NROrb= 26 NOA= 7 NOB= 6 NVA= 19 NVB= 20 + Singles contribution to E2= -0.3613427082D-02 + Leave Link 801 at Mon Mar 25 23:54:13 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33357810 + LASXX= 12179 LTotXX= 12179 LenRXX= 12179 + LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290 + NonZer= 116480 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 841365 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 6 LenV= 33357810 + LASXX= 10883 LTotXX= 10883 LenRXX= 92820 + LTotAB= 7184 MaxLAS= 92820 LenRXY= 7184 + NonZer= 99840 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 820900 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1220271984D-01 E2= -0.4160608893D-01 + alpha-beta T2 = 0.6603624823D-01 E2= -0.2096434004D+00 + beta-beta T2 = 0.1196051304D-01 E2= -0.3369839729D-01 + ANorm= 0.1044899912D+01 + E2 = -0.2885613137D+00 EUMP2 = -0.53453968715588D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.53425112584D+03 E(PMP2)= -0.53453968716D+03 + Leave Link 804 at Mon Mar 25 23:54:14 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + MP4(R+Q)= 0.23222555D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.7510915D-02 conv= 1.00D-05. + RLE energy= -0.2834206738 + E3= -0.18007718D-01 EROMP3= -0.53455769487D+03 + E4(SDQ)= -0.56101922D-02 ROMP4(SDQ)= -0.53456330507D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28332509 E(Corr)= -534.53445094 + NORM(A)= 0.10429616D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.5449917D-01 conv= 1.00D-05. + RLE energy= -0.2870293512 + DE(Corr)= -0.30104105 E(CORR)= -534.55216689 Delta=-1.77D-02 + NORM(A)= 0.10441872D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.9534834D-01 conv= 1.00D-05. + RLE energy= -0.2978118990 + DE(Corr)= -0.30283188 E(CORR)= -534.55395772 Delta=-1.79D-03 + NORM(A)= 0.10494910D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.8672491D-01 conv= 1.00D-05. + RLE energy= -0.4276955355 + DE(Corr)= -0.30651163 E(CORR)= -534.55763747 Delta=-3.68D-03 + NORM(A)= 0.13209811D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.3144855D+00 conv= 1.00D-05. + RLE energy= -0.3408835237 + DE(Corr)= -0.35749057 E(CORR)= -534.60861641 Delta=-5.10D-02 + NORM(A)= 0.11130001D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.3358145D-01 conv= 1.00D-05. + RLE energy= -0.3141170479 + DE(Corr)= -0.32619629 E(CORR)= -534.57732214 Delta= 3.13D-02 + NORM(A)= 0.10708714D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.7637593D-02 conv= 1.00D-05. + RLE energy= -0.3151593136 + DE(Corr)= -0.31479136 E(CORR)= -534.56591720 Delta= 1.14D-02 + NORM(A)= 0.10739640D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 5.8033253D-03 conv= 1.00D-05. + RLE energy= -0.3153817018 + DE(Corr)= -0.31523645 E(CORR)= -534.56636229 Delta=-4.45D-04 + NORM(A)= 0.10750178D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.5637718D-03 conv= 1.00D-05. + RLE energy= -0.3153362637 + DE(Corr)= -0.31536607 E(CORR)= -534.56649192 Delta=-1.30D-04 + NORM(A)= 0.10748801D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.2232164D-03 conv= 1.00D-05. + RLE energy= -0.3153181069 + DE(Corr)= -0.31532993 E(CORR)= -534.56645577 Delta= 3.61D-05 + NORM(A)= 0.10748408D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.8842300D-04 conv= 1.00D-05. + RLE energy= -0.3153153476 + DE(Corr)= -0.31531957 E(CORR)= -534.56644542 Delta= 1.04D-05 + NORM(A)= 0.10748140D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.3797177D-04 conv= 1.00D-05. + RLE energy= -0.3153177149 + DE(Corr)= -0.31531638 E(CORR)= -534.56644223 Delta= 3.19D-06 + NORM(A)= 0.10748175D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 5.7651571D-05 conv= 1.00D-05. + RLE energy= -0.3153169546 + DE(Corr)= -0.31531690 E(CORR)= -534.56644274 Delta=-5.13D-07 + NORM(A)= 0.10748201D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.4115134D-05 conv= 1.00D-05. + RLE energy= -0.3153175064 + DE(Corr)= -0.31531735 E(CORR)= -534.56644319 Delta=-4.54D-07 + NORM(A)= 0.10748206D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.1009670D-05 conv= 1.00D-05. + RLE energy= -0.3153171577 + DE(Corr)= -0.31531725 E(CORR)= -534.56644309 Delta= 1.05D-07 + NORM(A)= 0.10748203D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.2885636D-06 conv= 1.00D-05. + RLE energy= -0.3153171902 + DE(Corr)= -0.31531723 E(CORR)= -534.56644307 Delta= 1.85D-08 + NORM(A)= 0.10748200D+01 + CI/CC converged in 16 iterations to DelEn= 1.85D-08 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 11 13 0.187557D+00 + Largest amplitude= 1.88D-01 + Time for triples= 6.69 seconds. + T4(CCSD)= -0.92536857D-02 + T5(CCSD)= 0.15894321D-02 + CCSD(T)= -0.53457410732D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:54:40 2019, MaxMem= 33554432 cpu: 11.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (?A) (SG) + (?A) (?A) (?A) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.90604 -20.69870 -10.63094 -8.09912 -8.09582 + Alpha occ. eigenvalues -- -8.09293 -1.46958 -1.06352 -0.72716 -0.66135 + Alpha occ. eigenvalues -- -0.65262 -0.47991 -0.45529 + Alpha virt. eigenvalues -- 0.13616 0.69619 0.71681 0.72444 0.78175 + Alpha virt. eigenvalues -- 0.88559 0.90825 0.92895 0.92895 1.07944 + Alpha virt. eigenvalues -- 1.19011 1.23528 1.37252 1.84737 2.81910 + Alpha virt. eigenvalues -- 2.82062 2.90506 2.96230 3.38669 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.90604 -20.69870 -10.63094 -8.09912 -8.09582 + 1 1 Cl 1S 1.00143 -0.00001 -0.27927 -0.00205 0.00000 + 2 2S -0.00499 -0.00015 1.03639 0.00753 0.00000 + 3 3S 0.00077 -0.00031 0.03454 -0.00101 0.00000 + 4 4S -0.00044 0.00178 -0.00939 0.00024 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.99974 + 7 5PZ -0.00006 0.00004 -0.00674 0.99888 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00040 + 10 6PZ 0.00001 -0.00035 -0.00129 0.00305 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00143 + 13 7PZ 0.00003 -0.00120 0.00061 0.00056 0.00000 + 14 8D 0 0.00000 0.00026 0.00047 -0.00060 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00038 + 17 8D+2 0.00000 -0.00001 -0.00002 0.00003 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 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0.00000 0.44476 + 13 7PZ 0.00000 0.00000 0.06799 + 14 8D 0 0.00000 0.00000 0.00000 0.01518 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00604 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00049 -0.00023 0.00000 + 20 2S 0.00000 0.00000 -0.00440 0.00403 0.00000 + 21 3S 0.00000 0.00000 -0.01865 0.00356 0.00000 + 22 4PX -0.01079 0.00000 0.00000 0.00000 0.00502 + 23 4PY 0.00000 -0.00040 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.02222 0.01496 0.00000 + 25 5PX -0.04848 0.00000 0.00000 0.00000 0.01176 + 26 5PY 0.00000 -0.00480 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.03506 0.00921 0.00000 + 28 6D 0 0.00000 0.00000 0.00025 0.00108 0.00000 + 29 6D+1 0.00061 0.00000 0.00000 0.00000 0.00030 + 30 6D-1 0.00000 0.00099 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00328 + 17 8D+2 0.00000 0.00001 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 2.09327 + 20 2S 0.00000 0.00000 0.00000 -0.04471 0.50084 + 21 3S 0.00000 0.00000 0.00000 -0.05025 0.45997 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00247 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00523 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00023 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.68866 + 22 4PX 0.00000 0.90234 + 23 4PY 0.00000 0.00000 0.50456 + 24 4PZ 0.00000 0.00000 0.00000 0.47157 + 25 5PX 0.00000 0.32765 0.00000 0.00000 0.47768 + 26 5PY 0.00000 0.00000 0.16770 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.15851 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.22205 + 27 5PZ 0.00000 0.21456 + 28 6D 0 0.00000 0.00000 0.00239 + 29 6D+1 0.00000 0.00000 0.00000 0.00106 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00091 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00009 1.00005 1.00005 0.00000 + 2 2S 2.00512 1.00256 1.00256 0.00000 + 3 3S 0.97016 0.48508 0.48508 0.00000 + 4 4S 0.95593 0.47797 0.47797 0.00000 + 5 5PX 2.00043 1.00021 1.00021 0.00000 + 6 5PY 2.00029 1.00016 1.00013 0.00003 + 7 5PZ 1.99895 0.99948 0.99948 0.00000 + 8 6PX 1.18943 0.59471 0.59471 0.00000 + 9 6PY 1.11945 0.58648 0.53297 0.05351 + 10 6PZ 0.65972 0.32986 0.32986 0.00000 + 11 7PX 0.81307 0.40653 0.40653 0.00000 + 12 7PY 0.79922 0.41096 0.38826 0.02270 + 13 7PZ 0.20224 0.10112 0.10112 0.00000 + 14 8D 0 0.04781 0.02391 0.02391 0.00000 + 15 8D+1 0.02312 0.01156 0.01156 0.00000 + 16 8D-1 0.01121 0.00953 0.00169 0.00784 + 17 8D+2 0.00001 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 1.99911 0.99955 0.99955 0.00000 + 20 2S 0.90956 0.45478 0.45478 0.00000 + 21 3S 1.03220 0.51610 0.51610 0.00000 + 22 4PX 1.22195 0.61098 0.61098 0.00000 + 23 4PY 0.67519 0.63779 0.03740 0.60040 + 24 4PZ 0.72373 0.36186 0.36186 0.00000 + 25 5PX 0.74929 0.37465 0.37465 0.00000 + 26 5PY 0.39146 0.35355 0.03792 0.31563 + 27 5PZ 0.48629 0.24315 0.24315 0.00000 + 28 6D 0 0.00907 0.00453 0.00453 0.00000 + 29 6D+1 0.00271 0.00136 0.00136 0.00000 + 30 6D-1 0.00318 0.00154 0.00164 -0.00010 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.710100 0.086146 + 2 O 0.086146 8.117607 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.143648 -0.059574 + 2 O -0.059574 0.975500 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.203753 0.084074 + 2 O -0.203753 0.915926 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.203753 0.084074 + 2 O -0.203753 0.915926 + Electronic spatial extent (au): = 88.0028 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.9067 Tot= 0.9067 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.1000 YY= -16.9837 ZZ= -17.0067 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7365 YY= 0.3798 ZZ= 0.3568 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2811 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.7207 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.5361 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.3269 YYYY= -16.1029 ZZZZ= -66.3844 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.5716 XXZZ= -15.3026 YYZZ= -13.7434 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.518827533427D+01 E-N=-1.362187797294D+03 KE= 5.344313237066D+02 + Symmetry A1 KE= 4.349216187691D+02 + Symmetry A2 KE= 8.584306791405D-37 + Symmetry B1 KE= 5.103778496374D+01 + Symmetry B2 KE= 4.847191997372D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.906043 137.133498 + 2 O -20.698704 29.214742 + 3 O -10.630936 21.792617 + 4 O -8.099117 20.619104 + 5 O -8.095816 20.650249 + 6 O -8.092931 20.655004 + 7 O -1.469581 2.833835 + 8 O -1.063521 3.299778 + 9 O -0.727155 2.244931 + 10 O -0.661346 2.567236 + 11 O -0.652625 2.227131 + 12 O -0.479910 2.618958 + 13 O -0.455293 2.717158 + 14 V 0.136161 2.446514 + 15 V 0.696193 3.590506 + 16 V 0.716813 3.050260 + 17 V 0.724439 3.039664 + 18 V 0.781748 3.488142 + 19 V 0.885589 2.528913 + 20 V 0.908254 2.535133 + 21 V 0.928947 2.098852 + 22 V 0.928954 2.098988 + 23 V 1.079442 2.838844 + 24 V 1.190107 3.160547 + 25 V 1.235280 3.240646 + 26 V 1.372516 3.952213 + 27 V 1.847366 3.864677 + 28 V 2.819099 4.152602 + 29 V 2.820616 4.151819 + 30 V 2.905062 4.312056 + 31 V 2.962302 4.311978 + 32 V 3.386694 5.237974 + Total kinetic energy from orbitals= 5.371484821144D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.309950 0.541884 -0.231935 + 2 Atom -1.820725 3.641303 -1.820578 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3099 -16.222 -5.788 -5.411 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb -0.2319 -12.139 -4.331 -4.049 0.0000 0.0000 1.0000 + Bcc 0.5419 28.361 10.120 9.460 0.0000 1.0000 0.0000 + + Baa -1.8207 131.746 47.010 43.946 1.0000 0.0000 0.0000 + 2 O(17) Bbb -1.8206 131.736 47.007 43.942 0.0000 0.0000 1.0000 + Bcc 3.6413 -263.482 -94.017 -87.888 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1O1(2)\LOOS\25-Mar-201 + 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59262773\ + \Version=ES64L-G09RevD.01\HF=-534.2511258\MP2=-534.5396872\MP3=-534.55 + 76949\PUHF=-534.2511258\PMP2-0=-534.5396872\MP4SDQ=-534.5633051\CCSD=- + 534.5664431\CCSD(T)=-534.5741073\RMSD=9.848e-09\PG=C*V [C*(O1Cl1)]\\@ + + + Everything starts as somebody's daydream. + -- Larry Niven + Job cpu time: 0 days 0 hours 0 minutes 13.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:54:41 2019. diff --git a/G09/Molecules/VDZ/ClO.xyz b/G09/Molecules/VDZ/ClO.xyz new file mode 100644 index 0000000..880a367 --- /dev/null +++ b/G09/Molecules/VDZ/ClO.xyz @@ -0,0 +1,5 @@ +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/G09/Molecules/VDZ/F2.inp b/G09/Molecules/VDZ/F2.inp new file mode 100644 index 0000000..81324b0 --- /dev/null +++ b/G09/Molecules/VDZ/F2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/G09/Molecules/VDZ/F2.out b/G09/Molecules/VDZ/F2.out new file mode 100644 index 0000000..b390e26 --- /dev/null +++ b/G09/Molecules/VDZ/F2.out @@ -0,0 +1,1240 @@ + Entering Gaussian System, Link 0=g09 + Input=F2.inp + Output=F2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39896.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39897. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:54:41 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + F 1 FF + Variables: + FF 1.38793 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 19 + AtmWgt= 18.9984033 18.9984033 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.6288670 + AtZNuc= 9.0000000 9.0000000 + Leave Link 101 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.387925 + --------------------------------------------------------------------- + Stoichiometry F2 + Framework group D*H[C*(F.F)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.693963 + 2 9 0 0.000000 0.000000 -0.693963 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676 + Leave Link 202 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.311399203773 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.311399203773 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.311399203773 + 0.1640000000D+01 0.1000000000D+01 + Atom F2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.311399203773 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.311399203773 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.311399203773 + 0.3897000000D+00 0.1000000000D+01 + Atom F2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.311399203773 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.311399203773 + 0.3471000000D+00 0.1000000000D+01 + Atom F2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.311399203773 + 0.1640000000D+01 0.1000000000D+01 + There are 8 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 7 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 30.8830445249 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 8.41D-02 NBF= 7 1 3 3 1 7 3 3 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 + Leave Link 302 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -198.638100863033 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) + (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941641. + IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 + LenX= 33507269 LenY= 33505928 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -198.671844302704 + DIIS: error= 7.05D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -198.671844302704 IErMin= 1 ErrMin= 7.05D-02 + ErrMax= 7.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-02 BMatP= 5.74D-02 + IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.766 Goal= None Shift= 0.000 + GapD= 0.766 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.67D-03 MaxDP=1.75D-02 OVMax= 1.78D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -198.687053982500 Delta-E= -0.015209679796 Rises=F Damp=F + DIIS: error= 7.36D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -198.687053982500 IErMin= 2 ErrMin= 7.36D-03 + ErrMax= 7.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-04 BMatP= 5.74D-02 + IDIUse=3 WtCom= 9.26D-01 WtEn= 7.36D-02 + Coeff-Com: -0.105D-01 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.968D-02 0.101D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=5.75D-04 MaxDP=5.57D-03 DE=-1.52D-02 OVMax= 5.69D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -198.687561693352 Delta-E= -0.000507710851 Rises=F Damp=F + DIIS: error= 1.29D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -198.687561693352 IErMin= 3 ErrMin= 1.29D-03 + ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-05 BMatP= 7.61D-04 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 + Coeff-Com: -0.174D-01 0.770D-01 0.940D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.172D-01 0.760D-01 0.941D+00 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=1.65D-04 MaxDP=1.27D-03 DE=-5.08D-04 OVMax= 1.10D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -198.687593330201 Delta-E= -0.000031636849 Rises=F Damp=F + DIIS: error= 4.99D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -198.687593330201 IErMin= 4 ErrMin= 4.99D-04 + ErrMax= 4.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 4.92D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 + Coeff-Com: 0.323D-04-0.348D-01 0.698D-01 0.965D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.321D-04-0.346D-01 0.694D-01 0.965D+00 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=3.27D-05 MaxDP=3.34D-04 DE=-3.16D-05 OVMax= 3.61D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -198.687594939566 Delta-E= -0.000001609366 Rises=F Damp=F + DIIS: error= 4.12D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -198.687594939566 IErMin= 5 ErrMin= 4.12D-05 + ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 2.29D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D-03-0.598D-02-0.207D-01 0.779D-01 0.948D+00 + Coeff: 0.433D-03-0.598D-02-0.207D-01 0.779D-01 0.948D+00 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=5.28D-06 MaxDP=4.26D-05 DE=-1.61D-06 OVMax= 3.50D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -198.687594973512 Delta-E= -0.000000033946 Rises=F Damp=F + DIIS: error= 5.13D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -198.687594973512 IErMin= 6 ErrMin= 5.13D-06 + ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-10 BMatP= 4.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.874D-04 0.154D-02 0.551D-02-0.293D-01-0.243D+00 0.127D+01 + Coeff: -0.874D-04 0.154D-02 0.551D-02-0.293D-01-0.243D+00 0.127D+01 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=8.22D-07 MaxDP=5.91D-06 DE=-3.39D-08 OVMax= 9.91D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -198.687594974289 Delta-E= -0.000000000777 Rises=F Damp=F + DIIS: error= 4.12D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -198.687594974289 IErMin= 7 ErrMin= 4.12D-07 + ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 7.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.479D-03-0.137D-02 0.895D-02 0.639D-01-0.378D+00 + Coeff-Com: 0.131D+01 + Coeff: 0.249D-04-0.479D-03-0.137D-02 0.895D-02 0.639D-01-0.378D+00 + Coeff: 0.131D+01 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=7.73D-08 MaxDP=6.46D-07 DE=-7.77D-10 OVMax= 1.17D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -198.687594974297 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 5.02D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -198.687594974297 IErMin= 8 ErrMin= 5.02D-08 + ErrMax= 5.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-14 BMatP= 7.08D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.409D-05 0.781D-04 0.228D-03-0.145D-02-0.107D-01 0.634D-01 + Coeff-Com: -0.267D+00 0.122D+01 + Coeff: -0.409D-05 0.781D-04 0.228D-03-0.145D-02-0.107D-01 0.634D-01 + Coeff: -0.267D+00 0.122D+01 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=6.12D-09 MaxDP=4.17D-08 DE=-7.30D-12 OVMax= 1.21D-07 + + SCF Done: E(ROHF) = -198.687594974 A.U. after 8 cycles + NFock= 8 Conv=0.61D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.986024945361D+02 PE=-5.380889577361D+02 EE= 1.099158237008D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.57D-05 + Largest core mixing into a valence orbital is 3.12D-05 + Largest valence mixing into a core orbital is 5.57D-05 + Largest core mixing into a valence orbital is 3.12D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19 + Singles contribution to E2= -0.2703075662D-15 + Leave Link 801 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33372616 + LASXX= 6117 LTotXX= 6117 LenRXX= 13659 + LTotAB= 7542 MaxLAS= 51324 LenRXY= 0 + NonZer= 19776 LenScr= 720896 LnRSAI= 51324 + LnScr1= 720896 LExtra= 0 Total= 1506775 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33372616 + LASXX= 6117 LTotXX= 6117 LenRXX= 10204 + LTotAB= 4087 MaxLAS= 51324 LenRXY= 0 + NonZer= 16321 LenScr= 720896 LnRSAI= 51324 + LnScr1= 720896 LExtra= 0 Total= 1503320 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1059276295D-01 E2= -0.5053537485D-01 + alpha-beta T2 = 0.6907793047D-01 E2= -0.2902182323D+00 + beta-beta T2 = 0.1059276295D-01 E2= -0.5053537485D-01 + ANorm= 0.1044156816D+01 + E2 = -0.3912889820D+00 EUMP2 = -0.19907888395630D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19868759497D+03 E(PMP2)= -0.19907888396D+03 + Leave Link 804 at Mon Mar 25 23:54:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.84380142D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.5536941D-02 conv= 1.00D-05. + RLE energy= -0.3851468765 + E3= -0.21979578D-02 EROMP3= -0.19908108191D+03 + E4(SDQ)= -0.66637276D-02 ROMP4(SDQ)= -0.19908774564D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38504893 E(Corr)= -199.07264390 + NORM(A)= 0.10419097D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8552718D-01 conv= 1.00D-05. + RLE energy= -0.3856299009 + DE(Corr)= -0.38701816 E(CORR)= -199.07461314 Delta=-1.97D-03 + NORM(A)= 0.10420768D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9845974D-01 conv= 1.00D-05. + RLE energy= -0.3912176547 + DE(Corr)= -0.38966458 E(CORR)= -199.07725955 Delta=-2.65D-03 + NORM(A)= 0.10444379D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1577000D-01 conv= 1.00D-05. + RLE energy= -0.4002639621 + DE(Corr)= -0.39246663 E(CORR)= -199.08006160 Delta=-2.80D-03 + NORM(A)= 0.10512356D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0004865D-02 conv= 1.00D-05. + RLE energy= -0.3995026376 + DE(Corr)= -0.40043285 E(CORR)= -199.08802783 Delta=-7.97D-03 + NORM(A)= 0.10506476D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.4261496D-02 conv= 1.00D-05. + RLE energy= -0.3999791277 + DE(Corr)= -0.39951317 E(CORR)= -199.08710814 Delta= 9.20D-04 + NORM(A)= 0.10511488D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5743971D-03 conv= 1.00D-05. + RLE energy= -0.3999904534 + DE(Corr)= -0.39999301 E(CORR)= -199.08758798 Delta=-4.80D-04 + NORM(A)= 0.10511639D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.9476298D-04 conv= 1.00D-05. + RLE energy= -0.3999922775 + DE(Corr)= -0.39999283 E(CORR)= -199.08758781 Delta= 1.77D-07 + NORM(A)= 0.10511627D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5187883D-04 conv= 1.00D-05. + RLE energy= -0.3999923921 + DE(Corr)= -0.39999234 E(CORR)= -199.08758732 Delta= 4.90D-07 + NORM(A)= 0.10511630D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.5623070D-05 conv= 1.00D-05. + RLE energy= -0.3999928627 + DE(Corr)= -0.39999243 E(CORR)= -199.08758741 Delta=-9.09D-08 + NORM(A)= 0.10511632D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1661630D-05 conv= 1.00D-05. + RLE energy= -0.3999928686 + DE(Corr)= -0.39999276 E(CORR)= -199.08758774 Delta=-3.32D-07 + NORM(A)= 0.10511633D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1125023D-06 conv= 1.00D-05. + RLE energy= -0.3999927792 + DE(Corr)= -0.39999278 E(CORR)= -199.08758775 Delta=-1.48D-08 + NORM(A)= 0.10511632D+01 + CI/CC converged in 12 iterations to DelEn=-1.48D-08 Conv= 1.00D-07 ErrA1= 2.11D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 10 10 -0.174750D+00 + Largest amplitude= 1.75D-01 + Time for triples= 5.97 seconds. + T4(CCSD)= -0.89344109D-02 + T5(CCSD)= 0.46915749D-03 + CCSD(T)= -0.19909605301D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:55:09 2019, MaxMem= 33554432 cpu: 11.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) + (PIG) + Virtual (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) + (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -26.43032 -26.43006 -1.78066 -1.49317 -0.81193 + Alpha occ. eigenvalues -- -0.81193 -0.75340 -0.65797 -0.65797 + Alpha virt. eigenvalues -- 0.11569 1.31296 1.31296 1.34585 1.49659 + Alpha virt. eigenvalues -- 1.49659 1.57155 1.83021 2.32718 3.46857 + Alpha virt. eigenvalues -- 3.64358 3.64358 3.87016 3.87016 3.93157 + Alpha virt. eigenvalues -- 3.93157 4.19383 4.19383 5.06006 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O + Eigenvalues -- 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0.00809 + 24 6D 0 -0.01255 0.00000 0.00000 -0.00809 0.00085 + 25 6D+1 0.00000 0.00347 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00347 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00014 + 12 6D-1 0.00000 0.00014 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04936 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.10678 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13741 + 18 4PX -0.00545 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.00545 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.01653 + 21 5PX -0.00347 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00347 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00787 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00079 + 25 6D+1 -0.00014 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00014 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.26663 + 17 3S 0.29611 0.33236 + 18 4PX 0.00000 0.00000 0.48829 + 19 4PY 0.00000 0.00000 0.00000 0.48829 + 20 4PZ -0.03975 -0.06755 0.00000 0.00000 0.20818 + 21 5PX 0.00000 0.00000 0.32097 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.32097 0.00000 + 23 5PZ -0.02314 -0.04023 0.00000 0.00000 0.13358 + 24 6D 0 0.00037 -0.00122 0.00000 0.00000 0.01304 + 25 6D+1 0.00000 0.00000 0.00585 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00585 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.21116 + 22 5PY 0.00000 0.21116 + 23 5PZ 0.00000 0.00000 0.08626 + 24 6D 0 0.00000 0.00000 0.00826 0.00088 + 25 6D+1 0.00373 0.00000 0.00000 0.00000 0.00014 + 26 6D-1 0.00000 0.00373 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00014 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09871 + 2 2S -0.04941 0.53326 + 3 3S -0.05085 0.46756 0.66472 + 4 4PX 0.00000 0.00000 0.00000 0.97659 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.97659 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31478 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31478 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00038 0.00000 0.00000 + 16 2S 0.00000 -0.00041 -0.00602 0.00000 0.00000 + 17 3S 0.00038 -0.00602 -0.02244 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 -0.00048 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.00048 + 20 4PZ -0.00001 0.00035 -0.00286 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00543 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00543 + 23 5PZ 0.00026 -0.00422 -0.02050 0.00000 0.00000 + 24 6D 0 0.00000 0.00024 0.00034 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00015 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00015 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.41636 + 7 5PX 0.00000 0.42232 + 8 5PY 0.00000 0.00000 0.42232 + 9 5PZ 0.13100 0.00000 0.00000 0.17253 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00177 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S -0.00001 0.00000 0.00000 0.00026 0.00000 + 16 2S 0.00035 0.00000 0.00000 -0.00422 0.00024 + 17 3S -0.00286 0.00000 0.00000 -0.02050 0.00034 + 18 4PX 0.00000 -0.00543 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00543 0.00000 0.00000 + 20 4PZ 0.01853 0.00000 0.00000 0.05307 0.00166 + 21 5PX 0.00000 -0.01886 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.01886 0.00000 0.00000 + 23 5PZ 0.05307 0.00000 0.00000 0.07183 0.00149 + 24 6D 0 0.00166 0.00000 0.00000 0.00149 0.00017 + 25 6D+1 0.00000 0.00057 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00057 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00029 + 12 6D-1 0.00000 0.00029 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.09871 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04941 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05085 + 18 4PX 0.00015 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00015 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00057 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00057 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.53326 + 17 3S 0.46756 0.66472 + 18 4PX 0.00000 0.00000 0.97659 + 19 4PY 0.00000 0.00000 0.00000 0.97659 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.41636 + 21 5PX 0.00000 0.00000 0.31478 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.31478 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.13100 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.42232 + 22 5PY 0.00000 0.42232 + 23 5PZ 0.00000 0.00000 0.17253 + 24 6D 0 0.00000 0.00000 0.00000 0.00177 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00029 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00029 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99909 0.99954 0.99954 0.00000 + 2 2S 0.94136 0.47068 0.47068 0.00000 + 3 3S 1.03033 0.51516 0.51516 0.00000 + 4 4PX 1.28560 0.64280 0.64280 0.00000 + 5 4PY 1.28560 0.64280 0.64280 0.00000 + 6 4PZ 0.61811 0.30906 0.30906 0.00000 + 7 5PX 0.71338 0.35669 0.35669 0.00000 + 8 5PY 0.71338 0.35669 0.35669 0.00000 + 9 5PZ 0.40544 0.20272 0.20272 0.00000 + 10 6D 0 0.00567 0.00284 0.00284 0.00000 + 11 6D+1 0.00102 0.00051 0.00051 0.00000 + 12 6D-1 0.00102 0.00051 0.00051 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 1.99909 0.99954 0.99954 0.00000 + 16 2S 0.94136 0.47068 0.47068 0.00000 + 17 3S 1.03033 0.51516 0.51516 0.00000 + 18 4PX 1.28560 0.64280 0.64280 0.00000 + 19 4PY 1.28560 0.64280 0.64280 0.00000 + 20 4PZ 0.61811 0.30906 0.30906 0.00000 + 21 5PX 0.71338 0.35669 0.35669 0.00000 + 22 5PY 0.71338 0.35669 0.35669 0.00000 + 23 5PZ 0.40544 0.20272 0.20272 0.00000 + 24 6D 0 0.00567 0.00284 0.00284 0.00000 + 25 6D+1 0.00102 0.00051 0.00051 0.00000 + 26 6D-1 0.00102 0.00051 0.00051 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 8.941432 0.058568 + 2 F 0.058568 8.941432 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Electronic spatial extent (au): = 51.3896 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.3475 YY= -9.3475 ZZ= -8.7892 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1861 YY= -0.1861 ZZ= 0.3722 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.9290 YYYY= -4.9290 ZZZZ= -27.9153 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.6430 XXZZ= -6.1274 YYZZ= -6.1274 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.088304452486D+01 E-N=-5.380889578920D+02 KE= 1.986024945361D+02 + Symmetry AG KE= 8.814814746713D+01 + Symmetry B1G KE= 2.370562085780D-35 + Symmetry B2G KE= 7.364857832530D+00 + Symmetry B3G KE= 7.364857832530D+00 + Symmetry AU KE= 4.536761601291D-35 + Symmetry B1U KE= 8.335794405753D+01 + Symmetry B2U KE= 6.183343673183D+00 + Symmetry B3U KE= 6.183343673183D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -26.430318 37.256054 + 2 (SGU)--O -26.430060 37.257764 + 3 (SGG)--O -1.780662 3.686053 + 4 (SGU)--O -1.493170 4.421208 + 5 (PIU)--O -0.811928 3.091672 + 6 (PIU)--O -0.811928 3.091672 + 7 (SGG)--O -0.753402 3.131967 + 8 (PIG)--O -0.657970 3.682429 + 9 (PIG)--O -0.657970 3.682429 + 10 (SGU)--V 0.115687 4.151279 + 11 (PIU)--V 1.312964 4.511268 + 12 (PIU)--V 1.312964 4.511268 + 13 (SGU)--V 1.345851 4.461820 + 14 (PIG)--V 1.496585 4.280540 + 15 (PIG)--V 1.496585 4.280540 + 16 (SGG)--V 1.571554 4.774177 + 17 (SGG)--V 1.830208 5.722312 + 18 (SGU)--V 2.327185 5.068747 + 19 (SGG)--V 3.468569 5.454530 + 20 (PIU)--V 3.643576 5.500007 + 21 (PIU)--V 3.643576 5.500007 + 22 (DLTG)--V 3.870157 5.707276 + 23 (DLTG)--V 3.870157 5.707276 + 24 (DLTU)--V 3.931570 5.772957 + 25 (DLTU)--V 3.931570 5.772957 + 26 (PIG)--V 4.193826 6.097452 + 27 (PIG)--V 4.193826 6.097452 + 28 (SGU)--V 5.060059 7.084221 + Total kinetic energy from orbitals= 1.986024945361D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:55:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F2\LOOS\25-Mar-2019\0\\# + p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\\Versio + n=ES64L-G09RevD.01\State=1-SGG\HF=-198.687595\MP2=-199.078884\MP3=-199 + .0810819\PUHF=-198.687595\PMP2-0=-199.078884\MP4SDQ=-199.0877456\CCSD= + -199.0875878\CCSD(T)=-199.096053\RMSD=6.121e-09\PG=D*H [C*(F1.F1)]\\@ + + + SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: + + TO DO IS TO BE -- SOCRATES + TO BE IS TO DO -- SARTRE + OO BE DO BE DO -- SINATRA + Job cpu time: 0 days 0 hours 0 minutes 13.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:55:09 2019. diff --git a/G09/Molecules/VDZ/F2.xyz b/G09/Molecules/VDZ/F2.xyz new file mode 100644 index 0000000..987043f --- /dev/null +++ b/G09/Molecules/VDZ/F2.xyz @@ -0,0 +1,5 @@ +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/G09/Molecules/VDZ/H2CO.inp b/G09/Molecules/VDZ/H2CO.inp new file mode 100644 index 0000000..57ee553 --- /dev/null +++ b/G09/Molecules/VDZ/H2CO.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/G09/Molecules/VDZ/H2CO.out b/G09/Molecules/VDZ/H2CO.out new file mode 100644 index 0000000..248bec6 --- /dev/null +++ b/G09/Molecules/VDZ/H2CO.out @@ -0,0 +1,1713 @@ + Entering Gaussian System, Link 0=g09 + Input=H2CO.inp + Output=H2CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39898.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39899. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:55:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + H 2 RH 1 THETA + H 2 RH 1 THETA 3 180. 0 + Variables: + RCO 1.19996 + THETA 122.47953 + RH 1.11087 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 12 1 1 + AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:55:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.199960 + 3 1 0 0.937109 0.000000 1.796494 + 4 1 0 -0.937109 0.000000 1.796494 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 C 1.199960 0.000000 + 3 H 2.026219 1.110868 0.000000 + 4 H 2.026219 1.110868 1.874219 0.000000 + Stoichiometry CH2O + Framework group C2V[C2(CO),SGV(H2)] + Deg. of freedom 3 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.674547 + 2 6 0 0.000000 0.000000 -0.525413 + 3 1 0 0.000000 0.937109 -1.121947 + 4 1 0 0.000000 -0.937109 -1.121947 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908 + Leave Link 202 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 54 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.274708188799 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.274708188799 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.274708188799 + 0.1185000000D+01 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -0.992886712345 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -0.992886712345 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -0.992886712345 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -0.992886712345 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -0.992886712345 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -0.992886712345 + 0.5500000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.770880095692 -2.120172618162 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.770880095692 -2.120172618162 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.770880095692 -2.120172618162 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 -1.770880095692 -2.120172618162 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.770880095692 -2.120172618162 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.770880095692 -2.120172618162 + 0.7270000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 3 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 10 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 3 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 38 basis functions, 80 primitive gaussians, 40 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 31.3451521897 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 38 RedAO= T EigKep= 3.57D-02 NBF= 18 3 7 10 + NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 10 + Leave Link 302 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.944133957598 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) + (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) + (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1144307. + IVT= 23998 IEndB= 23998 NGot= 33554432 MDV= 33379329 + LenX= 33379329 LenY= 33377288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.817162574997 + DIIS: error= 5.36D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.817162574997 IErMin= 1 ErrMin= 5.36D-02 + ErrMax= 5.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-02 BMatP= 8.98D-02 + IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.545 Goal= None Shift= 0.000 + GapD= 0.545 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.58D-03 MaxDP=9.47D-02 OVMax= 1.10D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -113.860617764056 Delta-E= -0.043455189058 Rises=F Damp=F + DIIS: error= 2.66D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.860617764056 IErMin= 2 ErrMin= 2.66D-02 + ErrMax= 2.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 8.98D-02 + IDIUse=3 WtCom= 7.34D-01 WtEn= 2.66D-01 + Coeff-Com: 0.289D+00 0.711D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.212D+00 0.788D+00 + Gap= 0.591 Goal= None Shift= 0.000 + RMSDP=3.36D-03 MaxDP=4.43D-02 DE=-4.35D-02 OVMax= 5.48D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.873944879961 Delta-E= -0.013327115905 Rises=F Damp=F + DIIS: error= 1.07D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.873944879961 IErMin= 3 ErrMin= 1.07D-02 + ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-03 BMatP= 2.20D-02 + IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 + Coeff-Com: -0.177D-01 0.259D+00 0.759D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.158D-01 0.231D+00 0.785D+00 + Gap= 0.567 Goal= None Shift= 0.000 + RMSDP=9.21D-04 MaxDP=1.58D-02 DE=-1.33D-02 OVMax= 2.28D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.876349523649 Delta-E= -0.002404643688 Rises=F Damp=F + DIIS: error= 1.61D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.876349523649 IErMin= 4 ErrMin= 1.61D-03 + ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 3.34D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 + Coeff-Com: -0.117D-01 0.997D-02 0.185D+00 0.817D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.116D-01 0.981D-02 0.182D+00 0.820D+00 + Gap= 0.570 Goal= None Shift= 0.000 + RMSDP=2.07D-04 MaxDP=2.20D-03 DE=-2.40D-03 OVMax= 3.19D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -113.876444940119 Delta-E= -0.000095416470 Rises=F Damp=F + DIIS: error= 3.91D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.876444940119 IErMin= 5 ErrMin= 3.91D-04 + ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 1.09D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 + Coeff-Com: 0.310D-02-0.177D-01-0.790D-01-0.200D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.309D-02-0.176D-01-0.787D-01-0.199D+00 0.129D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=9.48D-05 MaxDP=1.10D-03 DE=-9.54D-05 OVMax= 1.73D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -113.876453636910 Delta-E= -0.000008696791 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.876453636910 IErMin= 6 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-07 BMatP= 3.00D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.707D-03 0.639D-02 0.288D-01 0.143D-01-0.532D+00 0.148D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.707D-03 0.639D-02 0.287D-01 0.143D-01-0.531D+00 0.148D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=3.72D-05 MaxDP=3.99D-04 DE=-8.70D-06 OVMax= 7.63D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -113.876454904414 Delta-E= -0.000001267504 Rises=F Damp=F + DIIS: error= 2.79D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.876454904414 IErMin= 7 ErrMin= 2.79D-05 + ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 4.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.548D-04-0.278D-03-0.308D-03 0.418D-02 0.634D-01-0.502D+00 + Coeff-Com: 0.144D+01 + Coeff: -0.548D-04-0.278D-03-0.308D-03 0.418D-02 0.634D-01-0.502D+00 + Coeff: 0.144D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=1.16D-05 MaxDP=1.16D-04 DE=-1.27D-06 OVMax= 2.54D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -113.876455005203 Delta-E= -0.000000100789 Rises=F Damp=F + DIIS: error= 6.97D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.876455005203 IErMin= 8 ErrMin= 6.97D-06 + ErrMax= 6.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 3.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.544D-04-0.282D-03-0.127D-02-0.336D-02 0.565D-02 0.123D+00 + Coeff-Com: -0.577D+00 0.145D+01 + Coeff: 0.544D-04-0.282D-03-0.127D-02-0.336D-02 0.565D-02 0.123D+00 + Coeff: -0.577D+00 0.145D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=2.14D-05 DE=-1.01D-07 OVMax= 3.07D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -113.876455007702 Delta-E= -0.000000002499 Rises=F Damp=F + DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.876455007702 IErMin= 9 ErrMin= 1.02D-06 + ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-04 0.102D-03 0.473D-03 0.986D-03-0.433D-02-0.235D-01 + Coeff-Com: 0.145D+00-0.454D+00 0.134D+01 + Coeff: -0.169D-04 0.102D-03 0.473D-03 0.986D-03-0.433D-02-0.235D-01 + Coeff: 0.145D+00-0.454D+00 0.134D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=2.00D-07 MaxDP=2.62D-06 DE=-2.50D-09 OVMax= 2.70D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -113.876455007729 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 5.52D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.876455007729 IErMin=10 ErrMin= 5.52D-08 + ErrMax= 5.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 1.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.210D-05-0.133D-04-0.636D-04-0.108D-03 0.665D-03 0.236D-02 + Coeff-Com: -0.173D-01 0.599D-01-0.245D+00 0.120D+01 + Coeff: 0.210D-05-0.133D-04-0.636D-04-0.108D-03 0.665D-03 0.236D-02 + Coeff: -0.173D-01 0.599D-01-0.245D+00 0.120D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=2.55D-08 MaxDP=2.17D-07 DE=-2.67D-11 OVMax= 2.93D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -113.876455007729 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.33D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -113.876455007729 IErMin=11 ErrMin= 1.33D-08 + ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-15 BMatP= 1.61D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-06 0.114D-05 0.671D-05 0.651D-05-0.873D-04-0.672D-04 + Coeff-Com: 0.116D-02-0.495D-02 0.269D-01-0.255D+00 0.123D+01 + Coeff: -0.186D-06 0.114D-05 0.671D-05 0.651D-05-0.873D-04-0.672D-04 + Coeff: 0.116D-02-0.495D-02 0.269D-01-0.255D+00 0.123D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=3.59D-09 MaxDP=4.20D-08 DE=-1.99D-13 OVMax= 4.52D-08 + + SCF Done: E(ROHF) = -113.876455008 A.U. after 11 cycles + NFock= 11 Conv=0.36D-08 -V/T= 2.0014 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.137162491025D+02 PE=-3.311676593812D+02 EE= 7.222980308132D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 4.13D-05 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 4.13D-05 + Range of M.O.s used for correlation: 3 38 + NBasis= 38 NAE= 8 NBE= 8 NFC= 2 NFV= 0 + NROrb= 36 NOA= 6 NOB= 6 NVA= 30 NVB= 30 + Singles contribution to E2= -0.1583551150D-15 + Leave Link 801 at Mon Mar 25 23:55:11 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 6 LenV= 33355126 + LASXX= 31546 LTotXX= 31546 LenRXX= 67538 + LTotAB= 35992 MaxLAS= 149688 LenRXY= 0 + NonZer= 99084 LenScr= 720896 LnRSAI= 149688 + LnScr1= 720896 LExtra= 0 Total= 1659018 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 6 LenV= 33355126 + LASXX= 31546 LTotXX= 31546 LenRXX= 56455 + LTotAB= 24909 MaxLAS= 149688 LenRXY= 0 + NonZer= 88001 LenScr= 720896 LnRSAI= 149688 + LnScr1= 720896 LExtra= 0 Total= 1647935 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1182612489D-01 E2= -0.3931050591D-01 + alpha-beta T2 = 0.7400901345D-01 E2= -0.2377097483D+00 + beta-beta T2 = 0.1182612489D-01 E2= -0.3931050591D-01 + ANorm= 0.1047693306D+01 + E2 = -0.3163307601D+00 EUMP2 = -0.11419278576781D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11387645501D+03 E(PMP2)= -0.11419278577D+03 + Leave Link 804 at Mon Mar 25 23:55:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1098889. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= 0.13491062D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.8831392D-02 conv= 1.00D-05. + RLE energy= -0.3113539428 + E3= -0.84346934D-02 EROMP3= -0.11420122046D+03 + E4(SDQ)= -0.79283162D-02 ROMP4(SDQ)= -0.11420914878D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31127439 E(Corr)= -114.18772940 + NORM(A)= 0.10457788D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.9778326D-01 conv= 1.00D-05. + RLE energy= -0.3128908468 + DE(Corr)= -0.31914263 E(CORR)= -114.19559764 Delta=-7.87D-03 + NORM(A)= 0.10462421D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.3189260D-01 conv= 1.00D-05. + RLE energy= -0.3200572575 + DE(Corr)= -0.32114704 E(CORR)= -114.19760205 Delta=-2.00D-03 + NORM(A)= 0.10495296D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.3094304D-01 conv= 1.00D-05. + RLE energy= -0.3344097808 + DE(Corr)= -0.32443461 E(CORR)= -114.20088962 Delta=-3.29D-03 + NORM(A)= 0.10608544D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.1956022D-02 conv= 1.00D-05. + RLE energy= -0.3307308860 + DE(Corr)= -0.33369393 E(CORR)= -114.21014893 Delta=-9.26D-03 + NORM(A)= 0.10577277D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.9363580D-02 conv= 1.00D-05. + RLE energy= -0.3322133603 + DE(Corr)= -0.33123135 E(CORR)= -114.20768636 Delta= 2.46D-03 + NORM(A)= 0.10592147D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.3208867D-03 conv= 1.00D-05. + RLE energy= -0.3322094334 + DE(Corr)= -0.33221796 E(CORR)= -114.20867297 Delta=-9.87D-04 + NORM(A)= 0.10592226D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.3074967D-04 conv= 1.00D-05. + RLE energy= -0.3322111730 + DE(Corr)= -0.33221278 E(CORR)= -114.20866778 Delta= 5.18D-06 + NORM(A)= 0.10592224D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.6768473D-04 conv= 1.00D-05. + RLE energy= -0.3322105514 + DE(Corr)= -0.33220946 E(CORR)= -114.20866446 Delta= 3.32D-06 + NORM(A)= 0.10592231D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.7193773D-05 conv= 1.00D-05. + RLE energy= -0.3322105385 + DE(Corr)= -0.33221045 E(CORR)= -114.20866546 Delta=-9.94D-07 + NORM(A)= 0.10592231D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.4797582D-05 conv= 1.00D-05. + RLE energy= -0.3322104984 + DE(Corr)= -0.33221036 E(CORR)= -114.20866537 Delta= 9.08D-08 + NORM(A)= 0.10592233D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 7.1529619D-06 conv= 1.00D-05. + RLE energy= -0.3322105873 + DE(Corr)= -0.33221057 E(CORR)= -114.20866558 Delta=-2.16D-07 + NORM(A)= 0.10592233D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.3642502D-06 conv= 1.00D-05. + RLE energy= -0.3322105867 + DE(Corr)= -0.33221058 E(CORR)= -114.20866558 Delta=-1.85D-09 + NORM(A)= 0.10592234D+01 + CI/CC converged in 13 iterations to DelEn=-1.85D-09 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 9 9 -0.124370D+00 + Largest amplitude= 1.24D-01 + Time for triples= 16.53 seconds. + T4(CCSD)= -0.10826416D-01 + T5(CCSD)= 0.96763245D-03 + CCSD(T)= -0.11421852437D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:56:07 2019, MaxMem= 33554432 cpu: 21.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) + (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) + (A1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.57662 -11.34650 -1.40780 -0.86336 -0.68658 + Alpha occ. eigenvalues -- -0.64859 -0.53222 -0.43423 + Alpha virt. eigenvalues -- 0.13711 0.18839 0.25850 0.36051 0.66851 + Alpha virt. eigenvalues -- 0.67006 0.73414 0.81280 0.90277 0.97128 + Alpha virt. eigenvalues -- 1.10729 1.15664 1.29128 1.32505 1.41170 + Alpha virt. eigenvalues -- 1.67098 1.69401 1.83965 1.94887 1.95021 + Alpha virt. eigenvalues -- 1.97966 1.99469 2.56888 2.66538 2.73994 + Alpha virt. eigenvalues -- 3.04407 3.16646 3.42957 3.72487 3.84250 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -20.57662 -11.34650 -1.40780 -0.86336 -0.68658 + 1 1 O 1S 0.99718 -0.00041 -0.19586 0.08593 0.00000 + 2 2S 0.01576 0.00049 0.40866 -0.19161 0.00000 + 3 3S -0.00521 -0.00150 0.38075 -0.24229 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.34799 + 6 4PZ -0.00181 -0.00041 -0.13753 -0.15281 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.20733 + 9 5PZ 0.00154 0.00113 -0.03450 -0.09511 0.00000 + 10 6D 0 0.00020 0.00017 0.01701 0.00850 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02050 + 13 6D+2 -0.00020 0.00012 -0.00027 0.00113 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00010 0.99731 -0.10797 -0.15552 0.00000 + 16 2S 0.00019 0.01724 0.21176 0.34201 0.00000 + 17 3S 0.00219 -0.00455 0.07961 0.23647 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.39623 + 20 4PZ -0.00015 0.00051 0.18833 -0.16875 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.13251 + 23 5PZ 0.00132 0.00130 0.01463 -0.08271 0.00000 + 24 6D 0 -0.00071 0.00081 0.04073 -0.00713 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01140 + 27 6D+2 -0.00025 -0.00060 0.00911 -0.00658 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00030 -0.00029 0.03934 0.23512 0.24204 + 30 2S 0.00002 0.00130 -0.00132 0.03071 0.07002 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00005 0.00038 -0.00690 -0.02509 -0.01592 + 33 3PZ -0.00033 -0.00025 0.00964 0.01179 0.01082 + 34 4 H 1S -0.00030 -0.00029 0.03934 0.23512 -0.24204 + 35 2S 0.00002 0.00130 -0.00132 0.03071 -0.07002 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00005 -0.00038 0.00690 0.02509 -0.01592 + 38 3PZ -0.00033 -0.00025 0.00964 0.01179 -0.01082 + 6 7 8 9 10 + (A1)--O (B1)--O (B2)--O (B1)--V (A1)--V + Eigenvalues -- -0.64859 -0.53222 -0.43423 0.13711 0.18839 + 1 1 O 1S -0.06680 0.00000 0.00000 0.00000 -0.00042 + 2 2S 0.14840 0.00000 0.00000 0.00000 -0.00170 + 3 3S 0.28662 0.00000 0.00000 0.00000 0.01427 + 4 4PX 0.00000 0.48627 0.00000 -0.37530 0.00000 + 5 4PY 0.00000 0.00000 0.53759 0.00000 0.00000 + 6 4PZ 0.49994 0.00000 0.00000 0.00000 0.06010 + 7 5PX 0.00000 0.33974 0.00000 -0.52215 0.00000 + 8 5PY 0.00000 0.00000 0.41683 0.00000 0.00000 + 9 5PZ 0.29543 0.00000 0.00000 0.00000 0.11566 + 10 6D 0 -0.02634 0.00000 0.00000 0.00000 -0.00015 + 11 6D+1 0.00000 -0.03040 0.00000 -0.00435 0.00000 + 12 6D-1 0.00000 0.00000 -0.01006 0.00000 0.00000 + 13 6D+2 -0.00102 0.00000 0.00000 0.00000 0.00313 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.01565 0.00000 0.00000 0.00000 -0.10731 + 16 2S -0.06279 0.00000 0.00000 0.00000 0.10678 + 17 3S 0.06556 0.00000 0.00000 0.00000 1.93801 + 18 4PX 0.00000 0.33846 0.00000 0.40107 0.00000 + 19 4PY 0.00000 0.00000 -0.19878 0.00000 0.00000 + 20 4PZ -0.38250 0.00000 0.00000 0.00000 -0.18722 + 21 5PX 0.00000 0.21080 0.00000 0.71037 0.00000 + 22 5PY 0.00000 0.00000 -0.04490 0.00000 0.00000 + 23 5PZ -0.04501 0.00000 0.00000 0.00000 -0.57457 + 24 6D 0 -0.02753 0.00000 0.00000 0.00000 0.00543 + 25 6D+1 0.00000 0.05529 0.00000 -0.03965 0.00000 + 26 6D-1 0.00000 0.00000 0.07309 0.00000 0.00000 + 27 6D+2 -0.01070 0.00000 0.00000 0.00000 -0.01969 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.12450 0.00000 -0.25484 0.00000 -0.04240 + 30 2S 0.05548 0.00000 -0.17882 0.00000 -1.36416 + 31 3PX 0.00000 0.00909 0.00000 0.02372 0.00000 + 32 3PY -0.01234 0.00000 0.00535 0.00000 0.01495 + 33 3PZ -0.00388 0.00000 -0.00845 0.00000 -0.01081 + 34 4 H 1S 0.12450 0.00000 0.25484 0.00000 -0.04240 + 35 2S 0.05548 0.00000 0.17882 0.00000 -1.36416 + 36 3PX 0.00000 0.00909 0.00000 0.02372 0.00000 + 37 3PY 0.01234 0.00000 0.00535 0.00000 -0.01495 + 38 3PZ -0.00388 0.00000 0.00845 0.00000 -0.01081 + 11 12 13 14 15 + (B2)--V (A1)--V (B1)--V (A1)--V (B2)--V + Eigenvalues -- 0.25850 0.36051 0.66851 0.67006 0.73414 + 1 1 O 1S 0.00000 0.09906 0.00000 -0.01983 0.00000 + 2 2S 0.00000 -0.05319 0.00000 0.09918 0.00000 + 3 3S 0.00000 -1.73229 0.00000 0.03888 0.00000 + 4 4PX 0.00000 0.00000 0.01559 0.00000 0.00000 + 5 4PY 0.10066 0.00000 0.00000 0.00000 -0.31236 + 6 4PZ 0.00000 0.12464 0.00000 -0.04770 0.00000 + 7 5PX 0.00000 0.00000 -0.07181 0.00000 0.00000 + 8 5PY 0.30748 0.00000 0.00000 0.00000 -0.36769 + 9 5PZ 0.00000 0.61088 0.00000 -0.10828 0.00000 + 10 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0.00000 0.00000 0.00129 0.00000 0.00000 + 32 3PY 0.00614 0.00300 0.00000 0.00343 0.00431 + 33 3PZ 0.00266 0.00086 0.00000 0.00336 0.00008 + 34 4 H 1S 0.05263 0.06023 0.00000 0.09474 0.03287 + 35 2S 0.00630 0.01570 0.00000 0.02240 0.00600 + 36 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 + 37 3PY 0.00614 0.00300 0.00000 0.00343 0.00431 + 38 3PZ 0.00266 0.00086 0.00000 0.00336 0.00008 + 21 22 23 24 25 + 21 5PX 0.08887 + 22 5PY 0.00000 0.03915 + 23 5PZ 0.00000 0.00000 0.01817 + 24 6D 0 0.00000 0.00000 0.00000 0.00494 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00611 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.04139 0.01482 0.00019 0.00000 + 30 2S 0.00000 0.01566 0.00291 0.00002 0.00000 + 31 3PX 0.00109 0.00000 0.00000 0.00000 -0.00023 + 32 3PY 0.00000 -0.00029 0.00072 -0.00008 0.00000 + 33 3PZ 0.00000 0.00052 -0.00026 -0.00025 0.00000 + 34 4 H 1S 0.00000 0.04139 0.01482 0.00019 0.00000 + 35 2S 0.00000 0.01566 0.00291 0.00002 0.00000 + 36 3PX 0.00109 0.00000 0.00000 0.00000 -0.00023 + 37 3PY 0.00000 -0.00029 0.00072 -0.00008 0.00000 + 38 3PZ 0.00000 0.00052 -0.00026 -0.00025 0.00000 + 26 27 28 29 30 + 26 6D-1 0.01094 + 27 6D+2 0.00000 0.00048 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00997 0.00124 0.00000 0.39171 + 30 2S 0.00155 0.00008 0.00000 0.10491 0.08181 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 + 33 3PZ -0.00007 -0.00002 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00997 0.00124 0.00000 -0.00446 -0.01948 + 35 2S 0.00155 0.00008 0.00000 -0.01948 -0.03057 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00009 0.00000 0.00000 0.00028 -0.00017 + 38 3PZ -0.00007 -0.00002 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 3PX 0.00017 + 32 3PY 0.00000 0.00222 + 33 3PZ 0.00000 0.00000 0.00087 + 34 4 H 1S 0.00000 0.00028 0.00000 0.39171 + 35 2S 0.00000 -0.00017 0.00000 0.10491 0.08181 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 + 36 3PX 0.00017 + 37 3PY 0.00000 0.00222 + 38 3PZ 0.00000 0.00000 0.00087 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99897 0.99949 0.99949 0.00000 + 2 2S 0.85570 0.42785 0.42785 0.00000 + 3 3S 0.92092 0.46046 0.46046 0.00000 + 4 4PX 0.71346 0.35673 0.35673 0.00000 + 5 4PY 1.14183 0.57092 0.57092 0.00000 + 6 4PZ 0.91238 0.45619 0.45619 0.00000 + 7 5PX 0.55525 0.27762 0.27762 0.00000 + 8 5PY 0.71076 0.35538 0.35538 0.00000 + 9 5PZ 0.46278 0.23139 0.23139 0.00000 + 10 6D 0 0.01027 0.00513 0.00513 0.00000 + 11 6D+1 0.00746 0.00373 0.00373 0.00000 + 12 6D-1 0.00419 0.00210 0.00210 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 1.99864 0.99932 0.99932 0.00000 + 16 2S 0.69847 0.34923 0.34923 0.00000 + 17 3S 0.42443 0.21222 0.21222 0.00000 + 18 4PX 0.40767 0.20383 0.20383 0.00000 + 19 4PY 0.71342 0.35671 0.35671 0.00000 + 20 4PZ 0.74112 0.37056 0.37056 0.00000 + 21 5PX 0.27634 0.13817 0.13817 0.00000 + 22 5PY 0.23542 0.11771 0.11771 0.00000 + 23 5PZ 0.12067 0.06034 0.06034 0.00000 + 24 6D 0 0.02972 0.01486 0.01486 0.00000 + 25 6D+1 0.03465 0.01732 0.01732 0.00000 + 26 6D-1 0.08154 0.04077 0.04077 0.00000 + 27 6D+2 0.00308 0.00154 0.00154 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.76221 0.38110 0.38110 0.00000 + 30 2S 0.17873 0.08937 0.08937 0.00000 + 31 3PX 0.00258 0.00129 0.00129 0.00000 + 32 3PY 0.01884 0.00942 0.00942 0.00000 + 33 3PZ 0.00806 0.00403 0.00403 0.00000 + 34 4 H 1S 0.76221 0.38110 0.38110 0.00000 + 35 2S 0.17873 0.08937 0.08937 0.00000 + 36 3PX 0.00258 0.00129 0.00129 0.00000 + 37 3PY 0.01884 0.00942 0.00942 0.00000 + 38 3PZ 0.00806 0.00403 0.00403 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 O 7.719725 0.658771 -0.042257 -0.042257 + 2 C 0.658771 4.306946 0.399732 0.399732 + 3 H -0.042257 0.399732 0.686609 -0.073666 + 4 H -0.042257 0.399732 -0.073666 0.686609 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 O 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.293983 0.000000 + 2 C 0.234820 0.000000 + 3 H 0.029582 0.000000 + 4 H 0.029582 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.293983 0.000000 + 2 C 0.293983 0.000000 + Electronic spatial extent (au): = 60.0339 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.6569 Tot= 2.6569 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.5110 YY= -11.4286 ZZ= -11.8398 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0822 YY= 0.1645 ZZ= -0.2467 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3691 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.6910 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.3186 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.5424 YYYY= -17.4386 ZZZZ= -43.3234 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.7989 XXZZ= -8.8252 YYZZ= -9.5438 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.134515218966D+01 E-N=-3.311676594490D+02 KE= 1.137162491025D+02 + Symmetry A1 KE= 1.035731002903D+02 + Symmetry A2 KE= 2.427644141146D-35 + Symmetry B1 KE= 3.473280760654D+00 + Symmetry B2 KE= 6.669868051611D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.576619 29.202183 + 2 (A1)--O -11.346499 16.030943 + 3 (A1)--O -1.407803 2.721796 + 4 (A1)--O -0.863362 1.615222 + 5 (B2)--O -0.686579 1.341017 + 6 (A1)--O -0.648590 2.216406 + 7 (B1)--O -0.532217 1.736640 + 8 (B2)--O -0.434233 1.993917 + 9 (B1)--V 0.137110 1.509539 + 10 (A1)--V 0.188390 0.665820 + 11 (B2)--V 0.258497 0.695815 + 12 (A1)--V 0.360505 1.008924 + 13 (B1)--V 0.668514 2.051859 + 14 (A1)--V 0.670065 1.513692 + 15 (B2)--V 0.734138 1.519441 + 16 (B2)--V 0.812797 2.119631 + 17 (A1)--V 0.902774 2.824259 + 18 (A1)--V 0.971281 2.536755 + 19 (A1)--V 1.107291 2.430258 + 20 (A2)--V 1.156638 1.710188 + 21 (B1)--V 1.291282 3.679356 + 22 (B2)--V 1.325051 3.122171 + 23 (B1)--V 1.411702 2.088531 + 24 (A1)--V 1.670977 2.354413 + 25 (B2)--V 1.694008 2.224187 + 26 (A1)--V 1.839648 3.432415 + 27 (B1)--V 1.948873 2.590425 + 28 (B2)--V 1.950209 2.970513 + 29 (A1)--V 1.979662 3.846611 + 30 (A2)--V 1.994692 2.489157 + 31 (A1)--V 2.568881 3.932186 + 32 (B2)--V 2.665377 4.418199 + 33 (A1)--V 2.739938 4.373558 + 34 (A2)--V 3.044073 4.216056 + 35 (A1)--V 3.166464 4.485874 + 36 (B1)--V 3.429570 4.698998 + 37 (B2)--V 3.724875 4.956272 + 38 (A1)--V 3.842501 5.646690 + Total kinetic energy from orbitals= 1.137162491025D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:56:07 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2O1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995954\H,2 + ,1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0\\Versi + on=ES64L-G09RevD.01\State=1-A1\HF=-113.876455\MP2=-114.1927858\MP3=-11 + 4.2012205\PUHF=-113.876455\PMP2-0=-114.1927858\MP4SDQ=-114.2091488\CCS + D=-114.2086656\CCSD(T)=-114.2185244\RMSD=3.587e-09\PG=C02V [C2(C1O1),S + GV(H2)]\\@ + + + THE DEATH-KNELL OF THE ATOM + + SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, + FLY TO BITS WITH THE UTMOST FACILITY; + THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY + AN ABSOLUTE LACK OF STABILITY. + + SIR WM. RAMSAY, 1905 + Job cpu time: 0 days 0 hours 0 minutes 22.6 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:56:07 2019. diff --git a/G09/Molecules/VDZ/H2CO.xyz b/G09/Molecules/VDZ/H2CO.xyz new file mode 100644 index 0000000..4317c1b --- /dev/null +++ b/G09/Molecules/VDZ/H2CO.xyz @@ -0,0 +1,9 @@ +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/G09/Molecules/VDZ/H2O.inp b/G09/Molecules/VDZ/H2O.inp new file mode 100644 index 0000000..8b670b8 --- /dev/null +++ b/G09/Molecules/VDZ/H2O.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/G09/Molecules/VDZ/H2O.out b/G09/Molecules/VDZ/H2O.out new file mode 100644 index 0000000..d4fe7b6 --- /dev/null +++ b/G09/Molecules/VDZ/H2O.out @@ -0,0 +1,1125 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O.inp + Output=H2O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39902.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39903. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:56:08 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + H 1 OH 2 HOH + Variables: + OH 0.9621 + HOH 103.71685 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 1 + AtmWgt= 15.9949146 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.962102 + 3 1 0 0.934663 0.000000 -0.228137 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.962102 0.000000 + 3 H 0.962102 1.513362 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.118840 + 2 1 0 0.000000 0.756681 -0.475361 + 3 1 0 0.000000 -0.756681 -0.475361 + --------------------------------------------------------------------- + Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917 + Leave Link 202 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.224575418368 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.224575418368 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.224575418368 + 0.1185000000D+01 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.429920183864 -0.898301673472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.429920183864 -0.898301673472 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.429920183864 -0.898301673472 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.429920183864 -0.898301673472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.429920183864 -0.898301673472 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.429920183864 -0.898301673472 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 9.1500165173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 24 RedAO= T EigKep= 5.44D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + Leave Link 302 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.1138852111947 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. + IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 + LenX= 33507476 LenY= 33506410 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.9429430012041 + DIIS: error= 7.80D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.9429430012041 IErMin= 1 ErrMin= 7.80D-02 + ErrMax= 7.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01 + IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.556 Goal= None Shift= 0.000 + GapD= 0.556 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.18D-02 MaxDP=1.18D-01 OVMax= 1.27D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -75.9997559704800 Delta-E= -0.056812969276 Rises=F Damp=F + DIIS: error= 4.92D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -75.9997559704800 IErMin= 2 ErrMin= 4.92D-02 + ErrMax= 4.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-02 BMatP= 1.24D-01 + IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-01 + Coeff-Com: 0.350D+00 0.650D+00 + Coeff-En: 0.955D-01 0.905D+00 + Coeff: 0.225D+00 0.775D+00 + Gap= 0.700 Goal= None Shift= 0.000 + RMSDP=5.47D-03 MaxDP=5.69D-02 DE=-5.68D-02 OVMax= 4.87D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.0250573882485 Delta-E= -0.025301417768 Rises=F Damp=F + DIIS: error= 1.09D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.0250573882485 IErMin= 3 ErrMin= 1.09D-02 + ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 3.97D-02 + IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 + Coeff-Com: -0.348D-01 0.142D+00 0.893D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.310D-01 0.126D+00 0.905D+00 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=1.09D-03 MaxDP=1.08D-02 DE=-2.53D-02 OVMax= 1.24D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -76.0265068769721 Delta-E= -0.001449488724 Rises=F Damp=F + DIIS: error= 1.34D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.0265068769721 IErMin= 4 ErrMin= 1.34D-03 + ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.98D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 + Coeff-Com: 0.735D-02-0.681D-01-0.259D+00 0.132D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.725D-02-0.672D-01-0.255D+00 0.132D+01 + Gap= 0.677 Goal= None Shift= 0.000 + RMSDP=1.58D-04 MaxDP=1.87D-03 DE=-1.45D-03 OVMax= 1.70D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -76.0265258048151 Delta-E= -0.000018927843 Rises=F Damp=F + DIIS: error= 1.53D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.0265258048151 IErMin= 5 ErrMin= 1.53D-04 + ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.75D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 + Coeff-Com: -0.722D-04 0.567D-02 0.139D-01-0.217D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.721D-04 0.566D-02 0.139D-01-0.216D+00 0.120D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=2.88D-04 DE=-1.89D-05 OVMax= 4.14D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -76.0265262498658 Delta-E= -0.000000445051 Rises=F Damp=F + DIIS: error= 2.59D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.0265262498658 IErMin= 6 ErrMin= 2.59D-05 + ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-09 BMatP= 1.83D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.266D-03 0.170D-02 0.792D-02-0.185D-01-0.216D+00 0.123D+01 + Coeff: -0.266D-03 0.170D-02 0.792D-02-0.185D-01-0.216D+00 0.123D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=7.41D-06 MaxDP=5.83D-05 DE=-4.45D-07 OVMax= 9.82D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -76.0265262679069 Delta-E= -0.000000018041 Rises=F Damp=F + DIIS: error= 4.09D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.0265262679069 IErMin= 7 ErrMin= 4.09D-06 + ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 6.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D-03-0.891D-03-0.370D-02 0.157D-01 0.483D-01-0.486D+00 + Coeff-Com: 0.143D+01 + Coeff: 0.106D-03-0.891D-03-0.370D-02 0.157D-01 0.483D-01-0.486D+00 + Coeff: 0.143D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=1.23D-06 MaxDP=1.41D-05 DE=-1.80D-08 OVMax= 1.78D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -76.0265262686691 Delta-E= -0.000000000762 Rises=F Damp=F + DIIS: error= 9.06D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.0265262686691 IErMin= 8 ErrMin= 9.06D-07 + ErrMax= 9.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 2.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-04 0.217D-03 0.854D-03-0.470D-02-0.302D-02 0.940D-01 + Coeff-Com: -0.423D+00 0.134D+01 + Coeff: -0.220D-04 0.217D-03 0.854D-03-0.470D-02-0.302D-02 0.940D-01 + Coeff: -0.423D+00 0.134D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=2.17D-07 MaxDP=1.70D-06 DE=-7.62D-10 OVMax= 2.91D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -76.0265262686904 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 7.87D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -76.0265262686904 IErMin= 9 ErrMin= 7.87D-08 + ErrMax= 7.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 8.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.255D-05-0.305D-04-0.114D-03 0.792D-03-0.483D-03-0.123D-01 + Coeff-Com: 0.758D-01-0.353D+00 0.129D+01 + Coeff: 0.255D-05-0.305D-04-0.114D-03 0.792D-03-0.483D-03-0.123D-01 + Coeff: 0.758D-01-0.353D+00 0.129D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=3.25D-08 MaxDP=2.72D-07 DE=-2.13D-11 OVMax= 4.20D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -76.0265262686907 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.25D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -76.0265262686907 IErMin=10 ErrMin= 1.25D-08 + ErrMax= 1.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-15 BMatP= 1.26D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-06 0.267D-05 0.924D-05-0.968D-04 0.204D-03 0.963D-03 + Coeff-Com: -0.917D-02 0.506D-01-0.254D+00 0.121D+01 + Coeff: -0.126D-06 0.267D-05 0.924D-05-0.968D-04 0.204D-03 0.963D-03 + Coeff: -0.917D-02 0.506D-01-0.254D+00 0.121D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=3.91D-09 MaxDP=2.48D-08 DE=-3.69D-13 OVMax= 4.53D-08 + + SCF Done: E(ROHF) = -76.0265262687 A.U. after 10 cycles + NFock= 10 Conv=0.39D-08 -V/T= 2.0007 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.597132524011D+01 PE=-1.990400412795D+02 EE= 3.789217325339D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.03D-05 + Largest core mixing into a valence orbital is 1.71D-05 + Largest valence mixing into a core orbital is 6.03D-05 + Largest core mixing into a valence orbital is 1.71D-05 + Range of M.O.s used for correlation: 2 24 + NBasis= 24 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 23 NOA= 4 NOB= 4 NVA= 19 NVB= 19 + Singles contribution to E2= -0.2564126025D-16 + Leave Link 801 at Mon Mar 25 23:56:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33378599 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 23184 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 23184 + LnScr1= 720896 LExtra= 0 Total= 1476670 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33378599 + LASXX= 5298 LTotXX= 5298 LenRXX= 9698 + LTotAB= 4400 MaxLAS= 23184 LenRXY= 0 + NonZer= 14996 LenScr= 720896 LnRSAI= 23184 + LnScr1= 720896 LExtra= 0 Total= 1474674 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6295567342D-02 E2= -0.2539479595D-01 + alpha-beta T2 = 0.3772028504D-01 E2= -0.1512622640D+00 + beta-beta T2 = 0.6295567342D-02 E2= -0.2539479595D-01 + ANorm= 0.1024847023D+01 + E2 = -0.2020518558D+00 EUMP2 = -0.76228578124540D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76026526269D+02 E(PMP2)= -0.76228578125D+02 + Leave Link 804 at Mon Mar 25 23:56:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.87622318D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.7158411D-02 conv= 1.00D-05. + RLE energy= -0.2002554759 + E3= -0.69497376D-02 EROMP3= -0.76235527862D+02 + E4(SDQ)= -0.22944417D-02 ROMP4(SDQ)= -0.76237822304D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20023936 E(Corr)= -76.226765630 + NORM(A)= 0.10243829D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5175747D-01 conv= 1.00D-05. + RLE energy= -0.2010858288 + DE(Corr)= -0.20700071 E(CORR)= -76.233526976 Delta=-6.76D-03 + NORM(A)= 0.10245467D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3762731D-01 conv= 1.00D-05. + RLE energy= -0.2110965176 + DE(Corr)= -0.20741294 E(CORR)= -76.233939205 Delta=-4.12D-04 + NORM(A)= 0.10278477D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2542058D-02 conv= 1.00D-05. + RLE energy= -0.2132632479 + DE(Corr)= -0.21129349 E(CORR)= -76.237819758 Delta=-3.88D-03 + NORM(A)= 0.10289653D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.1878657D-02 conv= 1.00D-05. + RLE energy= -0.2108945293 + DE(Corr)= -0.21227911 E(CORR)= -76.238805376 Delta=-9.86D-04 + NORM(A)= 0.10279232D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.6982334D-03 conv= 1.00D-05. + RLE energy= -0.2116093789 + DE(Corr)= -0.21131601 E(CORR)= -76.237842274 Delta= 9.63D-04 + NORM(A)= 0.10282415D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8307163D-04 conv= 1.00D-05. + RLE energy= -0.2116123793 + DE(Corr)= -0.21161326 E(CORR)= -76.238139531 Delta=-2.97D-04 + NORM(A)= 0.10282433D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.1440484D-05 conv= 1.00D-05. + RLE energy= -0.2116123545 + DE(Corr)= -0.21161217 E(CORR)= -76.238138435 Delta= 1.10D-06 + NORM(A)= 0.10282438D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4639794D-05 conv= 1.00D-05. + RLE energy= -0.2116123329 + DE(Corr)= -0.21161238 E(CORR)= -76.238138647 Delta=-2.13D-07 + NORM(A)= 0.10282439D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.5855734D-06 conv= 1.00D-05. + RLE energy= -0.2116123330 + DE(Corr)= -0.21161232 E(CORR)= -76.238138590 Delta= 5.70D-08 + NORM(A)= 0.10282439D+01 + CI/CC converged in 10 iterations to DelEn= 5.70D-08 Conv= 1.00D-07 ErrA1= 3.59D-06 Conv= 1.00D-05 + Largest amplitude= 5.14D-02 + Time for triples= 2.72 seconds. + T4(CCSD)= -0.31510854D-02 + T5(CCSD)= 0.94754238D-04 + CCSD(T)= -0.76241194921D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.55172 -1.33487 -0.69520 -0.56731 -0.49309 + Alpha virt. eigenvalues -- 0.18459 0.25563 0.78315 0.85336 1.16448 + Alpha virt. eigenvalues -- 1.20011 1.25443 1.43803 1.47763 1.66933 + Alpha virt. eigenvalues -- 1.86660 1.93423 2.43936 2.47973 3.28552 + Alpha virt. eigenvalues -- 3.33113 3.50741 3.85460 4.14650 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -20.55172 -1.33487 -0.69520 -0.56731 -0.49309 + 1 1 O 1S 0.99710 -0.20857 0.00000 -0.07054 0.00000 + 2 2S 0.01525 0.44304 0.00000 0.15085 0.00000 + 3 3S -0.00269 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-0.55208 0.10850 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.01701 -0.02037 0.07269 0.29345 -0.07742 + 19 3PZ -0.01617 0.01667 -0.14948 -0.06326 0.25551 + 20 3 H 1S -0.05907 -0.02770 -0.94394 0.78679 0.54680 + 21 2S -0.82658 -1.43911 0.69697 -0.55208 0.10850 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.01701 -0.02037 0.07269 -0.29345 0.07742 + 24 3PZ -0.01617 -0.01667 0.14948 -0.06326 0.25551 + 11 12 13 14 15 + (B1)--V (B2)--V (A1)--V (A2)--V (B1)--V + Eigenvalues -- 1.20011 1.25443 1.43803 1.47763 1.66933 + 1 1 O 1S 0.00000 0.00000 0.03835 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.51526 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.46033 0.00000 0.00000 + 4 4PX -0.96778 0.00000 0.00000 0.00000 -0.01078 + 5 4PY 0.00000 -0.73875 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.13457 0.00000 0.00000 + 7 5PX 1.02106 0.00000 0.00000 0.00000 -0.63626 + 8 5PY 0.00000 1.75564 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.75542 0.00000 0.00000 + 10 6D 0 0.00000 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-1.07037 + 21 2S 0.00000 -0.03231 -0.19200 -0.28736 + 22 3PX 0.36750 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.33796 -0.62010 -0.59955 + 24 3PZ 0.00000 0.32002 -0.48590 -0.49906 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04268 + 2 2S -0.08784 0.21927 + 3 3S -0.10635 0.22052 0.26609 + 4 4PX 0.00000 0.00000 0.00000 0.39872 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.23989 + 6 4PZ -0.02374 0.04723 0.16090 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31301 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11005 + 9 5PZ -0.02778 0.06045 0.13221 0.00000 0.00000 + 10 6D 0 0.00100 -0.00211 -0.00577 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01150 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01310 + 13 6D+2 0.00016 -0.00060 0.00050 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02560 0.05371 -0.00014 0.00000 0.15992 + 16 2S 0.00122 -0.00173 -0.01064 0.00000 0.04475 + 17 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 + 18 3PY 0.00598 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-0.00129 0.00155 + 20 3 H 1S -0.01929 0.00000 -0.00618 -0.00820 0.18664 + 21 2S -0.00654 0.00000 0.00041 -0.00308 0.04037 + 22 3PX 0.00000 0.00096 0.00000 0.00000 0.00000 + 23 3PY -0.00041 0.00000 -0.00184 -0.00022 0.02122 + 24 3PZ -0.00308 0.00000 0.00022 -0.00059 0.01319 + 21 22 23 24 + 21 2S 0.01016 + 22 3PX 0.00000 0.00096 + 23 3PY 0.00380 0.00000 0.00291 + 24 3PZ 0.00291 0.00000 0.00129 0.00155 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04268 + 2 2S -0.08784 0.21927 + 3 3S -0.10635 0.22052 0.26609 + 4 4PX 0.00000 0.00000 0.00000 0.39872 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.23989 + 6 4PZ -0.02374 0.04723 0.16090 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31301 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11005 + 9 5PZ -0.02778 0.06045 0.13221 0.00000 0.00000 + 10 6D 0 0.00100 -0.00211 -0.00577 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01150 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01310 + 13 6D+2 0.00016 -0.00060 0.00050 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02560 0.05371 -0.00014 0.00000 0.15992 + 16 2S 0.00122 -0.00173 -0.01064 0.00000 0.04475 + 17 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 + 18 3PY 0.00598 -0.01149 -0.00276 0.00000 -0.01128 + 19 3PZ -0.00529 0.01022 0.01031 0.00000 0.01604 + 20 3 H 1S -0.02560 0.05371 -0.00014 0.00000 -0.15992 + 21 2S 0.00122 -0.00173 -0.01064 0.00000 -0.04475 + 22 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 + 23 3PY -0.00598 0.01149 0.00276 0.00000 -0.01128 + 24 3PZ -0.00529 0.01022 0.01031 0.00000 -0.01604 + 6 7 8 9 10 + 6 4PZ 0.30212 + 7 5PX 0.00000 0.24572 + 8 5PY 0.00000 0.00000 0.05049 + 9 5PZ 0.19685 0.00000 0.00000 0.13242 + 10 6D 0 -0.00984 0.00000 0.00000 -0.00649 0.00032 + 11 6D+1 0.00000 -0.00903 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00601 0.00000 0.00000 + 13 6D+2 0.00271 0.00000 0.00000 0.00162 -0.00009 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.12811 0.00000 0.07337 -0.07315 0.00398 + 16 2S -0.02329 0.00000 0.02053 -0.01490 0.00075 + 17 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 + 18 3PY 0.02025 0.00000 -0.00517 0.01114 -0.00062 + 19 3PZ 0.00223 0.00000 0.00736 0.00284 -0.00010 + 20 3 H 1S -0.12811 0.00000 -0.07337 -0.07315 0.00398 + 21 2S -0.02329 0.00000 -0.02053 -0.01490 0.00075 + 22 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 + 23 3PY -0.02025 0.00000 -0.00517 -0.01114 0.00062 + 24 3PZ 0.00223 0.00000 -0.00736 0.00284 -0.00010 + 11 12 13 14 15 + 11 6D+1 0.00033 + 12 6D-1 0.00000 0.00071 + 13 6D+2 0.00000 0.00000 0.00003 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.00873 -0.00151 0.00000 0.18664 + 16 2S 0.00000 -0.00244 -0.00022 0.00000 0.04037 + 17 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00062 0.00025 0.00000 -0.02122 + 19 3PZ 0.00000 -0.00088 -0.00003 0.00000 0.01319 + 20 3 H 1S 0.00000 0.00873 -0.00151 0.00000 -0.02658 + 21 2S 0.00000 0.00244 -0.00022 0.00000 -0.01929 + 22 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00062 -0.00025 0.00000 0.00618 + 24 3PZ 0.00000 0.00088 -0.00003 0.00000 -0.00820 + 16 17 18 19 20 + 16 2S 0.01016 + 17 3PX 0.00000 0.00096 + 18 3PY -0.00380 0.00000 0.00291 + 19 3PZ 0.00291 0.00000 -0.00129 0.00155 + 20 3 H 1S -0.01929 0.00000 -0.00618 -0.00820 0.18664 + 21 2S -0.00654 0.00000 0.00041 -0.00308 0.04037 + 22 3PX 0.00000 0.00096 0.00000 0.00000 0.00000 + 23 3PY -0.00041 0.00000 -0.00184 -0.00022 0.02122 + 24 3PZ -0.00308 0.00000 0.00022 -0.00059 0.01319 + 21 22 23 24 + 21 2S 0.01016 + 22 3PX 0.00000 0.00096 + 23 3PY 0.00380 0.00000 0.00291 + 24 3PZ 0.00291 0.00000 0.00129 0.00155 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.08537 + 2 2S -0.03956 0.43855 + 3 3S -0.03910 0.34941 0.53218 + 4 4PX 0.00000 0.00000 0.00000 0.79744 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47977 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31381 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11033 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00252 0.03179 -0.00014 0.00000 0.07042 + 16 2S 0.00016 -0.00122 -0.01375 0.00000 0.00748 + 17 3PX 0.00000 0.00000 0.00000 0.00754 0.00000 + 18 3PY -0.00097 0.00810 0.00170 0.00000 0.00364 + 19 3PZ -0.00067 0.00566 0.00498 0.00000 0.00893 + 20 3 H 1S -0.00252 0.03179 -0.00014 0.00000 0.07042 + 21 2S 0.00016 -0.00122 -0.01375 0.00000 0.00748 + 22 3PX 0.00000 0.00000 0.00000 0.00754 0.00000 + 23 3PY -0.00097 0.00810 0.00170 0.00000 0.00364 + 24 3PZ -0.00067 0.00566 0.00498 0.00000 0.00893 + 6 7 8 9 10 + 6 4PZ 0.60423 + 7 5PX 0.00000 0.49145 + 8 5PY 0.00000 0.00000 0.10098 + 9 5PZ 0.19735 0.00000 0.00000 0.26484 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00064 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.04430 0.00000 0.07176 0.05618 0.00013 + 16 2S 0.00306 0.00000 0.01268 0.00723 0.00000 + 17 3PX 0.00000 0.01194 0.00000 0.00000 0.00000 + 18 3PY 0.01127 0.00000 -0.00074 0.00556 0.00022 + 19 3PZ -0.00011 0.00000 0.00367 0.00110 0.00004 + 20 3 H 1S 0.04430 0.00000 0.07176 0.05618 0.00013 + 21 2S 0.00306 0.00000 0.01268 0.00723 0.00000 + 22 3PX 0.00000 0.01194 0.00000 0.00000 0.00000 + 23 3PY 0.01127 0.00000 -0.00074 0.00556 0.00022 + 24 3PZ -0.00011 0.00000 0.00367 0.00110 0.00004 + 11 12 13 14 15 + 11 6D+1 0.00066 + 12 6D-1 0.00000 0.00143 + 13 6D+2 0.00000 0.00000 0.00006 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00337 0.00037 0.00000 0.37328 + 16 2S 0.00000 0.00010 0.00001 0.00000 0.05530 + 17 3PX 0.00022 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00020 -0.00001 0.00000 0.00000 + 19 3PZ 0.00000 0.00006 0.00001 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00337 0.00037 0.00000 -0.00645 + 21 2S 0.00000 0.00010 0.00001 0.00000 -0.01188 + 22 3PX 0.00022 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00020 -0.00001 0.00000 0.00198 + 24 3PZ 0.00000 0.00006 0.00001 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.02032 + 17 3PX 0.00000 0.00191 + 18 3PY 0.00000 0.00000 0.00581 + 19 3PZ 0.00000 0.00000 0.00000 0.00310 + 20 3 H 1S -0.01188 0.00000 0.00198 0.00000 0.37328 + 21 2S -0.00794 0.00000 -0.00014 0.00000 0.05530 + 22 3PX 0.00000 0.00010 0.00000 0.00000 0.00000 + 23 3PY -0.00014 0.00000 0.00093 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 + 21 22 23 24 + 21 2S 0.02032 + 22 3PX 0.00000 0.00191 + 23 3PY 0.00000 0.00000 0.00581 + 24 3PZ 0.00000 0.00000 0.00000 0.00310 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99870 0.99935 0.99935 0.00000 + 2 2S 0.83703 0.41852 0.41852 0.00000 + 3 3S 0.82806 0.41403 0.41403 0.00000 + 4 4PX 1.12634 0.56317 0.56317 0.00000 + 5 4PY 0.77103 0.38552 0.38552 0.00000 + 6 4PZ 0.91862 0.45931 0.45931 0.00000 + 7 5PX 0.82913 0.41456 0.41456 0.00000 + 8 5PY 0.38605 0.19302 0.19302 0.00000 + 9 5PZ 0.60233 0.30117 0.30117 0.00000 + 10 6D 0 0.00142 0.00071 0.00071 0.00000 + 11 6D+1 0.00110 0.00055 0.00055 0.00000 + 12 6D-1 0.00890 0.00445 0.00445 0.00000 + 13 6D+2 0.00081 0.00041 0.00041 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.68789 0.34395 0.34395 0.00000 + 16 2S 0.07139 0.03570 0.03570 0.00000 + 17 3PX 0.02171 0.01086 0.01086 0.00000 + 18 3PY 0.03754 0.01877 0.01877 0.00000 + 19 3PZ 0.02669 0.01335 0.01335 0.00000 + 20 3 H 1S 0.68789 0.34395 0.34395 0.00000 + 21 2S 0.07139 0.03570 0.03570 0.00000 + 22 3PX 0.02171 0.01086 0.01086 0.00000 + 23 3PY 0.03754 0.01877 0.01877 0.00000 + 24 3PZ 0.02669 0.01335 0.01335 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.582098 0.363715 0.363715 + 2 H 0.363715 0.515016 -0.033495 + 3 H 0.363715 -0.033495 0.515016 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.309528 0.000000 + 2 H 0.154764 0.000000 + 3 H 0.154764 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + Electronic spatial extent (au): = 18.7876 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.0731 Tot= 2.0731 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.0437 YY= -4.1463 ZZ= -5.8662 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.3583 YY= 1.5391 ZZ= -0.1808 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2132 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2978 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.3044 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8625 YYYY= -5.5663 ZZZZ= -5.8686 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.0331 XXZZ= -1.8492 YYZZ= -1.5219 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.150016517281D+00 E-N=-1.990400414081D+02 KE= 7.597132524011D+01 + Symmetry A1 KE= 6.793850989295D+01 + Symmetry A2 KE= 8.170227451739D-35 + Symmetry B1 KE= 4.559094420521D+00 + Symmetry B2 KE= 3.473720926644D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.551721 29.201068 + 2 (A1)--O -1.334870 2.610809 + 3 (B2)--O -0.695195 1.736860 + 4 (A1)--O -0.567306 2.157377 + 5 (B1)--O -0.493092 2.279547 + 6 (A1)--V 0.184589 0.780333 + 7 (B2)--V 0.255626 0.765588 + 8 (B2)--V 0.783148 1.905075 + 9 (A1)--V 0.853355 2.253259 + 10 (A1)--V 1.164480 2.991427 + 11 (B1)--V 1.200112 3.672305 + 12 (B2)--V 1.254435 2.862656 + 13 (A1)--V 1.438027 2.213531 + 14 (A2)--V 1.477625 1.961740 + 15 (B1)--V 1.669327 2.112450 + 16 (A1)--V 1.866604 3.534609 + 17 (B2)--V 1.934235 2.326854 + 18 (B2)--V 2.439358 4.230031 + 19 (A1)--V 2.479735 4.459820 + 20 (B1)--V 3.285518 4.414196 + 21 (A2)--V 3.331133 4.485646 + 22 (A1)--V 3.507407 4.683211 + 23 (A1)--V 3.854598 5.415138 + 24 (B2)--V 4.146500 5.777930 + Total kinetic energy from orbitals= 7.597132524011D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2O1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.96210248\H,1,0 + .96210248,2,103.71685008\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.0 + 265263\MP2=-76.2285781\MP3=-76.2355279\PUHF=-76.0265263\PMP2-0=-76.228 + 5781\MP4SDQ=-76.2378223\CCSD=-76.2381386\CCSD(T)=-76.2411949\RMSD=3.90 + 7e-09\PG=C02V [C2(O1),SGV(H2)]\\@ + + + I WOULD TAKE COUNSEL OF MYSELF. + I WOULD STOP AND LOOK WITHIN + AND LOOKING WITHIN, LOOK BACK, ALSO + THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING + OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. + I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, + WHETHER I HAVE BEEN WASTING, OR ENJOYING + THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, + ANNOYANCES AND SOMETIMES WRATH, + BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... + HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED + ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, + UNDERGIRDED MY SECURITY, + OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... + HAVE I BEEN TRYING TO STOP THE CLOCK + TO HOLD THE WORLD + IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... + HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... + LET ME INDEED TAKE COUNSEL OF MYSELF + AND SET MY DIRECTIONS STRAIGHT. + + R.T. WESTON AS ADAPTED BY D. OSBORN 1967 + Job cpu time: 0 days 0 hours 0 minutes 6.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:56:20 2019. diff --git a/G09/Molecules/VDZ/H2O.xyz b/G09/Molecules/VDZ/H2O.xyz new file mode 100644 index 0000000..acb9d7a --- /dev/null +++ b/G09/Molecules/VDZ/H2O.xyz @@ -0,0 +1,7 @@ +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/G09/Molecules/VDZ/H2O2.inp b/G09/Molecules/VDZ/H2O2.inp new file mode 100644 index 0000000..e8bbd43 --- /dev/null +++ b/G09/Molecules/VDZ/H2O2.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/G09/Molecules/VDZ/H2O2.out b/G09/Molecules/VDZ/H2O2.out new file mode 100644 index 0000000..a337b35 --- /dev/null +++ b/G09/Molecules/VDZ/H2O2.out @@ -0,0 +1,1715 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O2.inp + Output=H2O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39904.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39905. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:56:20 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + O 1 AA + H 1 AH4 2 H4AA + H 2 AH4 1 H4AA 3 H4AAH8 0 + Variables: + AA 1.44583 + AH4 0.96725 + H4AA 100.44937 + H4AAH8 112.3368 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 16 1 1 + AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.445828 + 3 1 0 0.951208 0.000000 -0.175427 + 4 1 0 -0.361507 0.879834 1.621254 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 O 1.445828 0.000000 + 3 H 0.967249 1.879697 0.000000 + 4 H 1.879697 0.967249 2.392779 0.000000 + Stoichiometry H2O2 + Framework group C2[X(H2O2)] + Deg. of freedom 4 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.722914 -0.058843 + 2 8 0 0.000000 -0.722914 -0.058843 + 3 1 0 0.790147 0.898341 0.470745 + 4 1 0 -0.790147 -0.898341 0.470745 + --------------------------------------------------------------------- + Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318 + Leave Link 202 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 54 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 1.366109326451 -0.111197460254 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 1.366109326451 -0.111197460254 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 1.366109326451 -0.111197460254 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 -1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 -1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 -1.366109326451 -0.111197460254 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 -1.366109326451 -0.111197460254 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 -1.366109326451 -0.111197460254 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 -1.366109326451 -0.111197460254 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 1.493160871794 1.697617594760 0.889579682035 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 1.493160871794 1.697617594760 0.889579682035 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 1.493160871794 1.697617594760 0.889579682035 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 -1.493160871794 -1.697617594760 0.889579682035 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 -1.493160871794 -1.697617594760 0.889579682035 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 -1.493160871794 -1.697617594760 0.889579682035 + 0.7270000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A symmetry. + There are 20 symmetry adapted cartesian basis functions of B symmetry. + There are 19 symmetry adapted basis functions of A symmetry. + There are 19 symmetry adapted basis functions of B symmetry. + 38 basis functions, 80 primitive gaussians, 40 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 36.9032276141 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 38 RedAO= T EigKep= 1.81D-02 NBF= 19 19 + NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 19 19 + Leave Link 302 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -150.871658534944 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) + Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) + (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) + (B) (A) (B) (A) (B) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1143336. + IVT= 23954 IEndB= 23954 NGot= 33554432 MDV= 33253269 + LenX= 33253269 LenY= 33251228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -150.736592132565 + DIIS: error= 3.11D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -150.736592132565 IErMin= 1 ErrMin= 3.11D-02 + ErrMax= 3.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-02 BMatP= 8.92D-02 + IDIUse=3 WtCom= 6.89D-01 WtEn= 3.11D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.613 Goal= None Shift= 0.000 + GapD= 0.613 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.30D-03 MaxDP=5.94D-02 OVMax= 6.21D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -150.777329995591 Delta-E= -0.040737863026 Rises=F Damp=F + DIIS: error= 1.13D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -150.777329995591 IErMin= 2 ErrMin= 1.13D-02 + ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 8.92D-02 + IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 + Coeff-Com: 0.187D+00 0.813D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.166D+00 0.834D+00 + Gap= 0.675 Goal= None Shift= 0.000 + RMSDP=1.96D-03 MaxDP=2.11D-02 DE=-4.07D-02 OVMax= 1.87D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -150.783785158043 Delta-E= -0.006455162452 Rises=F Damp=F + DIIS: error= 2.76D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -150.783785158043 IErMin= 3 ErrMin= 2.76D-03 + ErrMax= 2.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 1.01D-02 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02 + Coeff-Com: -0.187D-01 0.146D+00 0.872D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.181D-01 0.142D+00 0.876D+00 + Gap= 0.663 Goal= None Shift= 0.000 + RMSDP=3.82D-04 MaxDP=4.20D-03 DE=-6.46D-03 OVMax= 5.52D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -150.784197757378 Delta-E= -0.000412599335 Rises=F Damp=F + DIIS: error= 3.41D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -150.784197757378 IErMin= 4 ErrMin= 3.41D-04 + ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 5.18D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 + Coeff-Com: -0.177D-02-0.285D-01-0.532D-01 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D-02-0.284D-01-0.530D-01 0.108D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=7.51D-05 MaxDP=5.66D-04 DE=-4.13D-04 OVMax= 9.97D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -150.784209320492 Delta-E= -0.000011563115 Rises=F Damp=F + DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -150.784209320492 IErMin= 5 ErrMin= 1.14D-04 + ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 7.97D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 + Coeff-Com: 0.127D-02-0.452D-02-0.374D-01-0.165D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.127D-02-0.452D-02-0.373D-01-0.165D+00 0.121D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=3.09D-05 MaxDP=2.35D-04 DE=-1.16D-05 OVMax= 4.34D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -150.784210496748 Delta-E= -0.000001176255 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -150.784210496748 IErMin= 6 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 5.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-03 0.212D-02 0.143D-01 0.138D-01-0.408D+00 0.138D+01 + Coeff: -0.302D-03 0.212D-02 0.143D-01 0.138D-01-0.408D+00 0.138D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=9.03D-06 MaxDP=5.82D-05 DE=-1.18D-06 OVMax= 1.16D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -150.784210556312 Delta-E= -0.000000059565 Rises=F Damp=F + DIIS: error= 4.23D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -150.784210556312 IErMin= 7 ErrMin= 4.23D-06 + ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-10 BMatP= 2.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.921D-04-0.689D-03-0.466D-02-0.558D-02 0.146D+00-0.537D+00 + Coeff-Com: 0.140D+01 + Coeff: 0.921D-04-0.689D-03-0.466D-02-0.558D-02 0.146D+00-0.537D+00 + Coeff: 0.140D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=8.46D-06 DE=-5.96D-08 OVMax= 2.65D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -150.784210558354 Delta-E= -0.000000002042 Rises=F Damp=F + DIIS: error= 1.50D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -150.784210558354 IErMin= 8 ErrMin= 1.50D-06 + ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-11 BMatP= 5.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-04 0.115D-03 0.723D-03 0.482D-03-0.226D-01 0.100D+00 + Coeff-Com: -0.595D+00 0.152D+01 + Coeff: -0.126D-04 0.115D-03 0.723D-03 0.482D-03-0.226D-01 0.100D+00 + Coeff: -0.595D+00 0.152D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=6.51D-07 MaxDP=5.18D-06 DE=-2.04D-09 OVMax= 1.59D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -150.784210558726 Delta-E= -0.000000000372 Rises=F Damp=F + DIIS: error= 6.72D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -150.784210558726 IErMin= 9 ErrMin= 6.72D-07 + ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 7.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.986D-05 0.592D-04 0.437D-03 0.978D-03-0.149D-01 0.437D-01 + Coeff-Com: 0.885D-01-0.793D+00 0.167D+01 + Coeff: -0.986D-05 0.592D-04 0.437D-03 0.978D-03-0.149D-01 0.437D-01 + Coeff: 0.885D-01-0.793D+00 0.167D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=3.19D-07 MaxDP=2.51D-06 DE=-3.72D-10 OVMax= 8.12D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -150.784210558785 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 1.38D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -150.784210558785 IErMin=10 ErrMin= 1.38D-07 + ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-13 BMatP= 1.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-05-0.256D-04-0.172D-03-0.195D-03 0.519D-02-0.176D-01 + Coeff-Com: 0.875D-02 0.147D+00-0.566D+00 0.142D+01 + Coeff: 0.354D-05-0.256D-04-0.172D-03-0.195D-03 0.519D-02-0.176D-01 + Coeff: 0.875D-02 0.147D+00-0.566D+00 0.142D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=7.40D-08 MaxDP=5.44D-07 DE=-5.89D-11 OVMax= 1.77D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -150.784210558788 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.23D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -150.784210558788 IErMin=11 ErrMin= 2.23D-08 + ErrMax= 2.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-14 BMatP= 6.41D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.304D-06 0.258D-05 0.167D-04 0.485D-05-0.471D-03 0.194D-02 + Coeff-Com: -0.857D-02 0.146D-01 0.150D-01-0.264D+00 0.124D+01 + Coeff: -0.304D-06 0.258D-05 0.167D-04 0.485D-05-0.471D-03 0.194D-02 + Coeff: -0.857D-02 0.146D-01 0.150D-01-0.264D+00 0.124D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=1.15D-08 MaxDP=8.97D-08 DE=-3.27D-12 OVMax= 2.59D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -150.784210558788 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.26D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -150.784210558788 IErMin=12 ErrMin= 5.26D-09 + ErrMax= 5.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 2.23D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-06 0.693D-06 0.479D-05 0.891D-05-0.155D-03 0.443D-03 + Coeff-Com: 0.178D-02-0.110D-01 0.252D-01 0.589D-02-0.374D+00 0.135D+01 + Coeff: -0.109D-06 0.693D-06 0.479D-05 0.891D-05-0.155D-03 0.443D-03 + Coeff: 0.178D-02-0.110D-01 0.252D-01 0.589D-02-0.374D+00 0.135D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=1.54D-09 MaxDP=1.27D-08 DE= 4.83D-13 OVMax= 3.82D-08 + + SCF Done: E(ROHF) = -150.784210559 A.U. after 12 cycles + NFock= 12 Conv=0.15D-08 -V/T= 2.0009 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.506556212269D+02 PE=-4.321984590294D+02 EE= 9.385539962962D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.94D-05 + Largest core mixing into a valence orbital is 2.94D-05 + Largest valence mixing into a core orbital is 6.94D-05 + Largest core mixing into a valence orbital is 2.94D-05 + Range of M.O.s used for correlation: 3 38 + NBasis= 38 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 36 NOA= 7 NOB= 7 NVA= 29 NVB= 29 + Singles contribution to E2= -0.8028827731D-16 + Leave Link 801 at Mon Mar 25 23:56:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33357253 + LASXX= 68361 LTotXX= 68361 LenRXX= 145311 + LTotAB= 76950 MaxLAS= 117936 LenRXY= 0 + NonZer= 213672 LenScr= 720896 LnRSAI= 117936 + LnScr1= 720896 LExtra= 0 Total= 1705039 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33357253 + LASXX= 68361 LTotXX= 68361 LenRXX= 118626 + LTotAB= 50265 MaxLAS= 117936 LenRXY= 0 + NonZer= 186987 LenScr= 720896 LnRSAI= 117936 + LnScr1= 720896 LExtra= 0 Total= 1678354 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1274561185D-01 E2= -0.4923968431D-01 + alpha-beta T2 = 0.7742122014D-01 E2= -0.2877197713D+00 + beta-beta T2 = 0.1274561185D-01 E2= -0.4923968431D-01 + ANorm= 0.1050196383D+01 + E2 = -0.3861991399D+00 EUMP2 = -0.15117040969873D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.15078421056D+03 E(PMP2)= -0.15117040970D+03 + Leave Link 804 at Mon Mar 25 23:56:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1098500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.13762023D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.1038872D-02 conv= 1.00D-05. + RLE energy= -0.3805659571 + E3= -0.80454567D-02 EROMP3= -0.15117845516D+03 + E4(SDQ)= -0.57548502D-02 ROMP4(SDQ)= -0.15118421001D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38048257 E(Corr)= -151.16469313 + NORM(A)= 0.10484027D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4508693D-01 conv= 1.00D-05. + RLE energy= -0.3820918367 + DE(Corr)= -0.38822528 E(CORR)= -151.17243584 Delta=-7.74D-03 + NORM(A)= 0.10486978D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7464803D-01 conv= 1.00D-05. + RLE energy= -0.3903773828 + DE(Corr)= -0.39006809 E(CORR)= -151.17427864 Delta=-1.84D-03 + NORM(A)= 0.10517160D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2485740D-01 conv= 1.00D-05. + RLE energy= -0.4019214454 + DE(Corr)= -0.39415027 E(CORR)= -151.17836083 Delta=-4.08D-03 + NORM(A)= 0.10583694D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.0042027D-02 conv= 1.00D-05. + RLE energy= -0.3995459173 + DE(Corr)= -0.40140533 E(CORR)= -151.18561589 Delta=-7.26D-03 + NORM(A)= 0.10569539D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0000026D-02 conv= 1.00D-05. + RLE energy= -0.4003728833 + DE(Corr)= -0.39982954 E(CORR)= -151.18404010 Delta= 1.58D-03 + NORM(A)= 0.10575408D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3131319D-03 conv= 1.00D-05. + RLE energy= -0.4003847181 + DE(Corr)= -0.40038874 E(CORR)= -151.18459930 Delta=-5.59D-04 + NORM(A)= 0.10575538D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1084845D-04 conv= 1.00D-05. + RLE energy= -0.4003864470 + DE(Corr)= -0.40038594 E(CORR)= -151.18459650 Delta= 2.80D-06 + NORM(A)= 0.10575566D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.9872271D-04 conv= 1.00D-05. + RLE energy= -0.4003860285 + DE(Corr)= -0.40038588 E(CORR)= -151.18459644 Delta= 5.82D-08 + NORM(A)= 0.10575570D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.8701043D-05 conv= 1.00D-05. + RLE energy= -0.4003865749 + DE(Corr)= -0.40038605 E(CORR)= -151.18459661 Delta=-1.72D-07 + NORM(A)= 0.10575574D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.8140531D-05 conv= 1.00D-05. + RLE energy= -0.4003862167 + DE(Corr)= -0.40038626 E(CORR)= -151.18459682 Delta=-2.04D-07 + NORM(A)= 0.10575576D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5904153D-05 conv= 1.00D-05. + RLE energy= -0.4003863877 + DE(Corr)= -0.40038636 E(CORR)= -151.18459692 Delta=-1.05D-07 + NORM(A)= 0.10575577D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.7742719D-06 conv= 1.00D-05. + RLE energy= -0.4003863572 + DE(Corr)= -0.40038636 E(CORR)= -151.18459692 Delta= 6.23D-09 + NORM(A)= 0.10575577D+01 + CI/CC converged in 13 iterations to DelEn= 6.23D-09 Conv= 1.00D-07 ErrA1= 5.77D-06 Conv= 1.00D-05 + Largest amplitude= 6.00D-02 + Time for triples= 5.29 seconds. + T4(CCSD)= -0.94462164D-02 + T5(CCSD)= 0.33228026D-03 + CCSD(T)= -0.15119371085D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 9.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) + (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) + (B) (A) (B) (A) (B) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -20.62368 -20.62338 -1.47055 -1.20639 -0.70604 + Alpha occ. eigenvalues -- -0.70129 -0.59983 -0.50774 -0.47712 + Alpha virt. eigenvalues -- 0.18720 0.19227 0.30848 0.81889 0.82070 + Alpha virt. eigenvalues -- 1.11959 1.14175 1.15864 1.21293 1.28112 + Alpha virt. eigenvalues -- 1.33826 1.46742 1.50721 1.64609 1.67035 + Alpha virt. eigenvalues -- 1.95181 2.00480 2.42532 2.42807 2.75038 + Alpha virt. eigenvalues -- 2.77311 2.87951 3.23972 3.29272 3.45024 + Alpha virt. eigenvalues -- 3.53918 3.89356 3.94246 4.23636 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.62368 -20.62338 -1.47055 -1.20639 -0.70604 + 1 1 O 1S 0.70509 0.70514 -0.14937 -0.15046 0.01625 + 2 2S 0.01069 0.01083 0.31537 0.32930 -0.03098 + 3 3S -0.00215 -0.00353 0.29560 0.33914 -0.10365 + 4 4PX 0.00079 0.00079 0.02773 0.06475 0.15226 + 5 4PY -0.00082 -0.00056 -0.07577 0.07515 0.19700 + 6 4PZ 0.00059 0.00059 0.02498 0.03725 0.29899 + 7 5PX -0.00041 -0.00025 -0.00488 0.00586 0.06050 + 8 5PY 0.00034 0.00147 -0.03368 0.02973 0.10911 + 9 5PZ -0.00028 -0.00026 0.00459 0.00129 0.16959 + 10 6D 0 0.00015 0.00016 -0.00793 0.00304 0.01148 + 11 6D+1 0.00001 0.00002 0.00245 0.00408 0.01076 + 12 6D-1 0.00000 0.00002 -0.00204 0.00194 -0.00617 + 13 6D+2 0.00026 0.00030 -0.01157 0.00885 0.01964 + 14 6D-2 0.00004 0.00000 0.00009 0.00041 0.00551 + 15 2 O 1S 0.70509 -0.70514 -0.14937 0.15046 0.01625 + 16 2S 0.01069 -0.01083 0.31537 -0.32930 -0.03098 + 17 3S -0.00215 0.00353 0.29560 -0.33914 -0.10365 + 18 4PX -0.00079 0.00079 -0.02773 0.06475 -0.15226 + 19 4PY 0.00082 -0.00056 0.07577 0.07515 -0.19700 + 20 4PZ 0.00059 -0.00059 0.02498 -0.03725 0.29899 + 21 5PX 0.00041 -0.00025 0.00488 0.00586 -0.06050 + 22 5PY -0.00034 0.00147 0.03368 0.02973 -0.10911 + 23 5PZ -0.00028 0.00026 0.00459 -0.00129 0.16959 + 24 6D 0 0.00015 -0.00016 -0.00793 -0.00304 0.01148 + 25 6D+1 -0.00001 0.00002 -0.00245 0.00408 -0.01076 + 26 6D-1 0.00000 0.00002 0.00204 0.00194 0.00617 + 27 6D+2 0.00026 -0.00030 -0.01157 -0.00885 0.01964 + 28 6D-2 0.00004 0.00000 0.00009 -0.00041 0.00551 + 29 3 H 1S 0.00000 0.00010 0.11184 0.17558 0.25350 + 30 2S 0.00056 0.00008 -0.00273 0.00783 0.05012 + 31 3PX 0.00034 0.00043 -0.02013 -0.02797 -0.03041 + 32 3PY -0.00006 0.00005 -0.00470 -0.00444 -0.00219 + 33 3PZ 0.00023 0.00029 -0.01367 -0.01874 -0.01127 + 34 4 H 1S 0.00000 -0.00010 0.11184 -0.17558 0.25350 + 35 2S 0.00056 -0.00008 -0.00273 -0.00783 0.05012 + 36 3PX -0.00034 0.00043 0.02013 -0.02797 0.03041 + 37 3PY 0.00006 0.00005 0.00470 -0.00444 0.00219 + 38 3PZ 0.00023 -0.00029 -0.01367 0.01874 -0.01127 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.70129 -0.59983 -0.50774 -0.47712 0.18720 + 1 1 O 1S 0.04982 -0.02769 0.03145 0.01871 0.05261 + 2 2S -0.10908 0.07153 -0.06994 -0.04322 -0.05223 + 3 3S -0.21745 0.09754 -0.16061 -0.09059 -0.62656 + 4 4PX 0.36980 0.08706 0.39119 -0.12754 -0.11799 + 5 4PY -0.04117 0.33330 -0.18849 -0.01659 -0.05878 + 6 4PZ 0.06594 -0.26582 -0.13553 0.45725 -0.09090 + 7 5PX 0.21680 0.04985 0.27760 -0.11548 -0.21832 + 8 5PY -0.03833 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0.00000 0.00000 0.00052 + 29 3 H 1S 0.00004 -0.00005 0.00014 0.37814 + 30 2S 0.00000 -0.00004 0.00004 0.03801 0.01222 + 31 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00001 0.00001 0.00001 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 34 4 H 1S 0.00001 0.00187 -0.00005 0.00018 0.00018 + 35 2S 0.00000 0.00005 0.00000 0.00018 0.00052 + 36 3PX -0.00001 -0.00002 0.00001 -0.00001 0.00000 + 37 3PY 0.00004 -0.00003 0.00010 -0.00002 -0.00009 + 38 3PZ 0.00000 0.00023 -0.00002 0.00000 0.00000 + 31 32 33 34 35 + 31 3PX 0.00573 + 32 3PY 0.00000 0.00073 + 33 3PZ 0.00000 0.00000 0.00350 + 34 4 H 1S -0.00001 -0.00002 0.00000 0.37814 + 35 2S 0.00000 -0.00009 0.00000 0.03801 0.01222 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 + 36 3PX 0.00573 + 37 3PY 0.00000 0.00073 + 38 3PZ 0.00000 0.00000 0.00350 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99888 0.99944 0.99944 0.00000 + 2 2S 0.86455 0.43227 0.43227 0.00000 + 3 3S 0.92017 0.46008 0.46008 0.00000 + 4 4PX 0.99615 0.49807 0.49807 0.00000 + 5 4PY 0.62171 0.31085 0.31085 0.00000 + 6 4PZ 1.10598 0.55299 0.55299 0.00000 + 7 5PX 0.58602 0.29301 0.29301 0.00000 + 8 5PY 0.39834 0.19917 0.19917 0.00000 + 9 5PZ 0.69066 0.34533 0.34533 0.00000 + 10 6D 0 0.00283 0.00142 0.00142 0.00000 + 11 6D+1 0.00374 0.00187 0.00187 0.00000 + 12 6D-1 0.00240 0.00120 0.00120 0.00000 + 13 6D+2 0.00964 0.00482 0.00482 0.00000 + 14 6D-2 0.00218 0.00109 0.00109 0.00000 + 15 2 O 1S 1.99888 0.99944 0.99944 0.00000 + 16 2S 0.86455 0.43227 0.43227 0.00000 + 17 3S 0.92017 0.46008 0.46008 0.00000 + 18 4PX 0.99615 0.49807 0.49807 0.00000 + 19 4PY 0.62171 0.31085 0.31085 0.00000 + 20 4PZ 1.10598 0.55299 0.55299 0.00000 + 21 5PX 0.58602 0.29301 0.29301 0.00000 + 22 5PY 0.39834 0.19917 0.19917 0.00000 + 23 5PZ 0.69066 0.34533 0.34533 0.00000 + 24 6D 0 0.00283 0.00142 0.00142 0.00000 + 25 6D+1 0.00374 0.00187 0.00187 0.00000 + 26 6D-1 0.00240 0.00120 0.00120 0.00000 + 27 6D+2 0.00964 0.00482 0.00482 0.00000 + 28 6D-2 0.00218 0.00109 0.00109 0.00000 + 29 3 H 1S 0.67509 0.33755 0.33755 0.00000 + 30 2S 0.04468 0.02234 0.02234 0.00000 + 31 3PX 0.03869 0.01935 0.01935 0.00000 + 32 3PY 0.00911 0.00455 0.00455 0.00000 + 33 3PZ 0.02919 0.01460 0.01460 0.00000 + 34 4 H 1S 0.67509 0.33755 0.33755 0.00000 + 35 2S 0.04468 0.02234 0.02234 0.00000 + 36 3PX 0.03869 0.01935 0.01935 0.00000 + 37 3PY 0.00911 0.00455 0.00455 0.00000 + 38 3PZ 0.02919 0.01460 0.01460 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 O 7.759513 0.124134 0.349673 -0.030078 + 2 O 0.124134 7.759513 -0.030078 0.349673 + 3 H 0.349673 -0.030078 0.476332 0.000831 + 4 H -0.030078 0.349673 0.000831 0.476332 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 O 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.203242 0.000000 + 2 O -0.203242 0.000000 + 3 H 0.203242 0.000000 + 4 H 0.203242 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + 2 O 0.000000 0.000000 + Electronic spatial extent (au): = 65.3438 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.9960 Tot= 1.9960 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.2123 YY= -11.1309 ZZ= -11.2387 + XY= 3.0305 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3150 YY= -0.6036 ZZ= -0.7114 + XY= 3.0305 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2696 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.5508 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.0844 XYZ= 1.6948 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.7524 YYYY= -42.6419 ZZZZ= -9.2396 XXXY= 0.4232 + XXXZ= 0.0000 YYYX= 1.1385 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.6188 XXZZ= -2.6097 YYZZ= -9.0154 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1501 + N-N= 3.690322761405D+01 E-N=-4.321984590299D+02 KE= 1.506556212269D+02 + Symmetry A KE= 7.710630609229D+01 + Symmetry B KE= 7.354931513461D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.623676 29.204619 + 2 O -20.623383 29.207417 + 3 O -1.470555 2.599536 + 4 O -1.206386 2.909272 + 5 O -0.706040 1.963312 + 6 O -0.701292 2.062780 + 7 O -0.599825 2.275501 + 8 O -0.507737 2.510185 + 9 O -0.477125 2.595189 + 10 V 0.187202 0.803252 + 11 V 0.192269 1.270813 + 12 V 0.308477 2.678974 + 13 V 0.818891 2.292829 + 14 V 0.820698 2.377475 + 15 V 1.119594 3.475156 + 16 V 1.141753 3.394035 + 17 V 1.158639 2.716087 + 18 V 1.212935 3.222148 + 19 V 1.281123 3.117532 + 20 V 1.338265 3.550606 + 21 V 1.467424 2.159081 + 22 V 1.507212 2.107083 + 23 V 1.646094 2.284291 + 24 V 1.670346 2.839736 + 25 V 1.951812 3.845566 + 26 V 2.004801 3.608726 + 27 V 2.425318 4.331005 + 28 V 2.428067 4.416658 + 29 V 2.750379 4.029908 + 30 V 2.773113 4.216598 + 31 V 2.879512 4.054783 + 32 V 3.239723 4.413212 + 33 V 3.292724 4.484060 + 34 V 3.450239 4.738898 + 35 V 3.539183 4.833291 + 36 V 3.893558 5.343549 + 37 V 3.942459 5.562083 + 38 V 4.236363 5.770219 + Total kinetic energy from orbitals= 1.506556212269D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2O2\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\O,1,1.44582784\H,1,0 + .9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.33679746,0\ + \Version=ES64L-G09RevD.01\State=1-A\HF=-150.7842106\MP2=-151.1704097\M + P3=-151.1784552\PUHF=-150.7842106\PMP2-0=-151.1704097\MP4SDQ=-151.1842 + 1\CCSD=-151.1845969\CCSD(T)=-151.1937109\RMSD=1.545e-09\PG=C02 [X(H2O2 + )]\\@ + + + IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE + THE HABIT OF THINKING OF WHAT WE ARE DOING. + THE PRECISE OPPOSITE IS THE CASE. + CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS + WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. + + -- ALFRED NORTH WHITEHEAD + Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:56:42 2019. diff --git a/G09/Molecules/VDZ/H2O2.xyz b/G09/Molecules/VDZ/H2O2.xyz new file mode 100644 index 0000000..a8cdcc4 --- /dev/null +++ b/G09/Molecules/VDZ/H2O2.xyz @@ -0,0 +1,10 @@ +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/G09/Molecules/VDZ/H2S.inp b/G09/Molecules/VDZ/H2S.inp new file mode 100644 index 0000000..8f22a5d --- /dev/null +++ b/G09/Molecules/VDZ/H2S.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/G09/Molecules/VDZ/H2S.out b/G09/Molecules/VDZ/H2S.out new file mode 100644 index 0000000..8f59ff6 --- /dev/null +++ b/G09/Molecules/VDZ/H2S.out @@ -0,0 +1,1255 @@ + Entering Gaussian System, Link 0=g09 + Input=H2S.inp + Output=H2S.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39908.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39909. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:56:42 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + S + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.34532 + A 46.20926 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 32 1 1 + AtmWgt= 31.9720718 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 16.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 1 0 0.971148 0.000000 0.930996 + 3 1 0 -0.971148 0.000000 0.930996 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 S 0.000000 + 2 H 1.345318 0.000000 + 3 H 1.345318 1.942295 0.000000 + Stoichiometry H2S + Framework group C2V[C2(S),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.103444 + 2 1 0 0.000000 0.971148 -0.827552 + 3 1 0 0.000000 -0.971148 -0.827552 + --------------------------------------------------------------------- + Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291 + Leave Link 202 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.195480818068 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.195480818068 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.195480818068 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.195480818068 + 0.4790000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 1.835203005100 -1.563846544547 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 1.835203005100 -1.563846544547 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 1.835203005100 -1.563846544547 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -1.835203005100 -1.563846544547 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -1.835203005100 -1.563846544547 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -1.835203005100 -1.563846544547 + 0.7270000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 13 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 12.8595610991 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 5.56D-02 NBF= 13 2 5 8 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 + Leave Link 302 at Mon Mar 25 23:56:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:56:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -398.344209760541 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) + (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:56:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=952004. + IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 + LenX= 33485906 LenY= 33484624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -398.676845283009 + DIIS: error= 2.49D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -398.676845283009 IErMin= 1 ErrMin= 2.49D-02 + ErrMax= 2.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-02 BMatP= 3.58D-02 + IDIUse=3 WtCom= 7.51D-01 WtEn= 2.49D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.532 Goal= None Shift= 0.000 + GapD= 0.532 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.59D-03 MaxDP=4.84D-02 OVMax= 4.40D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -398.693870668058 Delta-E= -0.017025385048 Rises=F Damp=F + DIIS: error= 3.32D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -398.693870668058 IErMin= 2 ErrMin= 3.32D-03 + ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-04 BMatP= 3.58D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 + Coeff-Com: -0.182D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.176D-01 0.102D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.29D-03 MaxDP=1.67D-02 DE=-1.70D-02 OVMax= 8.43D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -398.694493731983 Delta-E= -0.000623063925 Rises=F Damp=F + DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -398.694493731983 IErMin= 3 ErrMin= 1.22D-03 + ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 6.12D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 + Coeff-Com: -0.730D-02 0.153D+00 0.854D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.721D-02 0.151D+00 0.856D+00 + Gap= 0.539 Goal= None Shift= 0.000 + RMSDP=2.63D-04 MaxDP=2.32D-03 DE=-6.23D-04 OVMax= 3.66D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -398.694552590215 Delta-E= -0.000058858232 Rises=F Damp=F + DIIS: error= 4.07D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -398.694552590215 IErMin= 4 ErrMin= 4.07D-04 + ErrMax= 4.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 4.05D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 + Coeff-Com: 0.213D-02-0.896D-01-0.243D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.212D-02-0.893D-01-0.242D+00 0.133D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=9.91D-05 MaxDP=6.96D-04 DE=-5.89D-05 OVMax= 1.48D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -398.694559283277 Delta-E= -0.000006693062 Rises=F Damp=F + DIIS: error= 4.69D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -398.694559283277 IErMin= 5 ErrMin= 4.69D-05 + ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 2.57D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.348D-06 0.673D-02 0.140D-01-0.165D+00 0.114D+01 + Coeff: 0.348D-06 0.673D-02 0.140D-01-0.165D+00 0.114D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=1.41D-05 MaxDP=9.95D-05 DE=-6.69D-06 OVMax= 2.30D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -398.694559391843 Delta-E= -0.000000108566 Rises=F Damp=F + DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -398.694559391843 IErMin= 6 ErrMin= 1.05D-05 + ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 3.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.833D-04 0.359D-02 0.115D-01-0.533D-01-0.866D-01 0.112D+01 + Coeff: -0.833D-04 0.359D-02 0.115D-01-0.533D-01-0.866D-01 0.112D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=3.11D-06 MaxDP=1.92D-05 DE=-1.09D-07 OVMax= 3.70D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -398.694559396192 Delta-E= -0.000000004349 Rises=F Damp=F + DIIS: error= 8.31D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -398.694559396192 IErMin= 7 ErrMin= 8.31D-07 + ErrMax= 8.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 1.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.733D-05-0.512D-03-0.133D-02 0.931D-02-0.241D-01-0.952D-01 + Coeff-Com: 0.111D+01 + Coeff: 0.733D-05-0.512D-03-0.133D-02 0.931D-02-0.241D-01-0.952D-01 + Coeff: 0.111D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=3.45D-07 MaxDP=2.71D-06 DE=-4.35D-09 OVMax= 4.03D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -398.694559396245 Delta-E= -0.000000000053 Rises=F Damp=F + DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -398.694559396245 IErMin= 8 ErrMin= 1.04D-07 + ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-13 BMatP= 2.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.913D-06 0.698D-04 0.146D-03-0.128D-02 0.517D-02 0.955D-02 + Coeff-Com: -0.218D+00 0.120D+01 + Coeff: -0.913D-06 0.698D-04 0.146D-03-0.128D-02 0.517D-02 0.955D-02 + Coeff: -0.218D+00 0.120D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=5.02D-08 MaxDP=3.86D-07 DE=-5.29D-11 OVMax= 4.10D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -398.694559396245 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.63D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -398.694559396245 IErMin= 9 ErrMin= 1.63D-08 + ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-15 BMatP= 2.97D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-06-0.106D-04-0.198D-04 0.208D-03-0.111D-02-0.988D-03 + Coeff-Com: 0.423D-01-0.331D+00 0.129D+01 + Coeff: 0.117D-06-0.106D-04-0.198D-04 0.208D-03-0.111D-02-0.988D-03 + Coeff: 0.423D-01-0.331D+00 0.129D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=8.97D-09 MaxDP=7.24D-08 DE=-2.27D-13 OVMax= 8.50D-08 + + SCF Done: E(ROHF) = -398.694559396 A.U. after 9 cycles + NFock= 9 Conv=0.90D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.986485064155D+02 PE=-9.751499944474D+02 EE= 1.649473675365D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:56:43 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.24D-04 + Largest core mixing into a valence orbital is 1.47D-04 + Largest valence mixing into a core orbital is 3.24D-04 + Largest core mixing into a valence orbital is 1.47D-04 + Range of M.O.s used for correlation: 6 28 + NBasis= 28 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 23 NOA= 4 NOB= 4 NVA= 19 NVB= 19 + Singles contribution to E2= -0.1638256456D-15 + Leave Link 801 at Mon Mar 25 23:56:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33363478 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 31740 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 31740 + LnScr1= 720896 LExtra= 0 Total= 1485226 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33363478 + LASXX= 5298 LTotXX= 5298 LenRXX= 9698 + LTotAB= 4400 MaxLAS= 31740 LenRXY= 0 + NonZer= 14996 LenScr= 720896 LnRSAI= 31740 + LnScr1= 720896 LExtra= 0 Total= 1483230 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6530928057D-02 E2= -0.1550777714D-01 + alpha-beta T2 = 0.4625504310D-01 E2= -0.1136231090D+00 + beta-beta T2 = 0.6530928057D-02 E2= -0.1550777714D-01 + ANorm= 0.1029231218D+01 + E2 = -0.1446386633D+00 EUMP2 = -0.39883919805951D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.39869455940D+03 E(PMP2)= -0.39883919806D+03 + Leave Link 804 at Mon Mar 25 23:56:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.23099227D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6941762D-02 conv= 1.00D-05. + RLE energy= -0.1416767968 + E3= -0.20075440D-01 EROMP3= -0.39885927350D+03 + E4(SDQ)= -0.21421021D-02 ROMP4(SDQ)= -0.39886141560D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14161488 E(Corr)= -398.83617427 + NORM(A)= 0.10279609D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8792467D-01 conv= 1.00D-05. + RLE energy= -0.1453181800 + DE(Corr)= -0.16136180 E(CORR)= -398.85592120 Delta=-1.97D-02 + NORM(A)= 0.10294469D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6236326D-01 conv= 1.00D-05. + RLE energy= -0.1519526301 + DE(Corr)= -0.16212351 E(CORR)= -398.85668291 Delta=-7.62D-04 + NORM(A)= 0.10324977D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1333941D-01 conv= 1.00D-05. + RLE energy= -0.1637098641 + DE(Corr)= -0.16367922 E(CORR)= -398.85823861 Delta=-1.56D-03 + NORM(A)= 0.10387172D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.5889670D-02 conv= 1.00D-05. + RLE energy= -0.1677430048 + DE(Corr)= -0.16640405 E(CORR)= -398.86096345 Delta=-2.72D-03 + NORM(A)= 0.10410880D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.1401610D-03 conv= 1.00D-05. + RLE energy= -0.1671794770 + DE(Corr)= -0.16731282 E(CORR)= -398.86187222 Delta=-9.09D-04 + NORM(A)= 0.10407552D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6375448D-04 conv= 1.00D-05. + RLE energy= -0.1671910613 + DE(Corr)= -0.16718668 E(CORR)= -398.86174608 Delta= 1.26D-04 + NORM(A)= 0.10407640D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.6559211D-05 conv= 1.00D-05. + RLE energy= -0.1671896779 + DE(Corr)= -0.16718968 E(CORR)= -398.86174907 Delta=-2.99D-06 + NORM(A)= 0.10407631D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1694895D-05 conv= 1.00D-05. + RLE energy= -0.1671891078 + DE(Corr)= -0.16718925 E(CORR)= -398.86174865 Delta= 4.24D-07 + NORM(A)= 0.10407628D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.0555065D-06 conv= 1.00D-05. + RLE energy= -0.1671891065 + DE(Corr)= -0.16718911 E(CORR)= -398.86174850 Delta= 1.44D-07 + NORM(A)= 0.10407628D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.4802281D-07 conv= 1.00D-05. + RLE energy= -0.1671891156 + DE(Corr)= -0.16718911 E(CORR)= -398.86174850 Delta=-9.64D-10 + NORM(A)= 0.10407628D+01 + CI/CC converged in 11 iterations to DelEn=-9.64D-10 Conv= 1.00D-07 ErrA1= 8.48D-07 Conv= 1.00D-05 + Largest amplitude= 5.16D-02 + Time for triples= 2.78 seconds. + T4(CCSD)= -0.34020557D-02 + T5(CCSD)= 0.58263219D-04 + CCSD(T)= -0.39886509230D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 5.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) + (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -91.96353 -8.96563 -6.64769 -6.64655 -6.64391 + Alpha occ. eigenvalues -- -0.97729 -0.58353 -0.49508 -0.38017 + Alpha virt. eigenvalues -- 0.16013 0.17130 0.45922 0.55341 0.69283 + Alpha virt. eigenvalues -- 0.69858 0.73786 0.77613 0.78791 0.79954 + Alpha virt. eigenvalues -- 0.86664 1.17017 1.25916 1.61159 1.64556 + Alpha virt. eigenvalues -- 1.74753 1.82429 2.32126 2.40015 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -91.96353 -8.96563 -6.64769 -6.64655 -6.64391 + 1 1 S 1S 1.00126 -0.27498 0.00000 -0.00200 0.00000 + 2 2S -0.00445 1.03552 0.00000 0.00732 0.00000 + 3 3S 0.00080 0.03546 0.00000 -0.00151 0.00000 + 4 4S -0.00054 -0.01398 0.00000 0.00114 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99692 + 6 5PY 0.00000 0.00000 0.99609 0.00000 0.00000 + 7 5PZ -0.00006 -0.00640 0.00000 0.99635 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00920 + 9 6PY 0.00000 0.00000 0.01182 0.00000 0.00000 + 10 6PZ -0.00004 -0.00225 0.00000 0.01086 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006 + 12 7PY 0.00000 0.00000 -0.00096 0.00000 0.00000 + 13 7PZ 0.00008 0.00242 0.00000 -0.00087 0.00000 + 14 8D 0 0.00001 0.00019 0.00000 -0.00041 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00030 + 16 8D-1 0.00000 0.00000 -0.00065 0.00000 0.00000 + 17 8D+2 -0.00002 -0.00047 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00003 -0.00051 0.00012 -0.00039 0.00000 + 20 2S 0.00010 0.00258 0.00022 -0.00030 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 22 3PY 0.00004 0.00065 -0.00001 0.00009 0.00000 + 23 3PZ -0.00004 -0.00065 0.00003 -0.00020 0.00000 + 24 3 H 1S -0.00003 -0.00051 -0.00012 -0.00039 0.00000 + 25 2S 0.00010 0.00258 -0.00022 -0.00030 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 27 3PY -0.00004 -0.00065 -0.00001 -0.00009 0.00000 + 28 3PZ -0.00004 -0.00065 -0.00003 -0.00020 0.00000 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V + Eigenvalues -- -0.97729 -0.58353 -0.49508 -0.38017 0.16013 + 1 1 S 1S 0.07048 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+ 6 7 8 9 10 + 6 5PY 2.05743 + 7 5PZ 0.00000 2.07587 + 8 6PX 0.00000 0.00000 0.65117 + 9 6PY -0.04501 0.00000 0.00000 0.34780 + 10 6PZ 0.00000 -0.05892 0.00000 0.00000 0.44095 + 11 7PX 0.00000 0.00000 0.39964 0.00000 0.00000 + 12 7PY -0.00797 0.00000 0.00000 0.11913 0.00000 + 13 7PZ 0.00000 -0.01324 0.00000 0.00000 0.20321 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00302 -0.00253 0.00000 0.06394 0.05321 + 20 2S -0.00116 -0.00086 0.00000 0.02133 0.01601 + 21 3PX 0.00000 0.00000 0.00326 0.00000 0.00000 + 22 3PY -0.00012 -0.00035 0.00000 0.00123 0.00508 + 23 3PZ -0.00031 -0.00006 0.00000 0.00461 0.00062 + 24 3 H 1S -0.00302 -0.00253 0.00000 0.06394 0.05321 + 25 2S -0.00116 -0.00086 0.00000 0.02133 0.01601 + 26 3PX 0.00000 0.00000 0.00326 0.00000 0.00000 + 27 3PY -0.00012 -0.00035 0.00000 0.00123 0.00508 + 28 3PZ -0.00031 -0.00006 0.00000 0.00461 0.00062 + 11 12 13 14 15 + 11 7PX 0.62842 + 12 7PY 0.00000 0.10463 + 13 7PZ 0.00000 0.00000 0.24285 + 14 8D 0 0.00000 0.00000 0.00000 0.00167 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00082 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.05518 0.05775 0.00116 0.00000 + 20 2S 0.00000 0.02540 0.02532 0.00013 0.00000 + 21 3PX 0.00495 0.00000 0.00000 0.00000 0.00018 + 22 3PY 0.00000 -0.00022 0.00213 0.00029 0.00000 + 23 3PZ 0.00000 0.00158 -0.00017 -0.00006 0.00000 + 24 3 H 1S 0.00000 0.05518 0.05775 0.00116 0.00000 + 25 2S 0.00000 0.02540 0.02532 0.00013 0.00000 + 26 3PX 0.00495 0.00000 0.00000 0.00000 0.00018 + 27 3PY 0.00000 -0.00022 0.00213 0.00029 0.00000 + 28 3PZ 0.00000 0.00158 -0.00017 -0.00006 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01494 + 17 8D+2 0.00000 0.00195 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.01736 0.00276 0.00000 0.35718 + 20 2S 0.00226 0.00030 0.00000 0.08995 0.05270 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00038 -0.00001 0.00000 0.00000 0.00000 + 23 3PZ 0.00063 0.00011 0.00000 0.00000 0.00000 + 24 3 H 1S 0.01736 0.00276 0.00000 -0.00130 -0.00654 + 25 2S 0.00226 0.00030 0.00000 -0.00654 -0.00793 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00038 -0.00001 0.00000 0.00037 0.00016 + 28 3PZ 0.00063 0.00011 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00082 + 22 3PY 0.00000 0.00164 + 23 3PZ 0.00000 0.00000 0.00147 + 24 3 H 1S 0.00000 0.00037 0.00000 0.35718 + 25 2S 0.00000 0.00016 0.00000 0.08995 0.05270 + 26 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00008 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 3PX 0.00082 + 27 3PY 0.00000 0.00164 + 28 3PZ 0.00000 0.00000 0.00147 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00009 1.00005 1.00005 0.00000 + 2 2S 2.00458 1.00229 1.00229 0.00000 + 3 3S 0.90134 0.45067 0.45067 0.00000 + 4 4S 0.88955 0.44478 0.44478 0.00000 + 5 5PX 1.99760 0.99880 0.99880 0.00000 + 6 5PY 1.99521 0.99760 0.99760 0.00000 + 7 5PZ 1.99612 0.99806 0.99806 0.00000 + 8 6PX 0.96983 0.48491 0.48491 0.00000 + 9 6PY 0.60412 0.30206 0.30206 0.00000 + 10 6PZ 0.73509 0.36755 0.36755 0.00000 + 11 7PX 1.01319 0.50659 0.50659 0.00000 + 12 7PY 0.37966 0.18983 0.18983 0.00000 + 13 7PZ 0.60289 0.30145 0.30145 0.00000 + 14 8D 0 0.00472 0.00236 0.00236 0.00000 + 15 8D+1 0.00118 0.00059 0.00059 0.00000 + 16 8D-1 0.05619 0.02810 0.02810 0.00000 + 17 8D+2 0.00827 0.00413 0.00413 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.70027 0.35014 0.35014 0.00000 + 20 2S 0.18485 0.09242 0.09242 0.00000 + 21 3PX 0.00911 0.00455 0.00455 0.00000 + 22 3PY 0.01327 0.00663 0.00663 0.00000 + 23 3PZ 0.01269 0.00634 0.00634 0.00000 + 24 3 H 1S 0.70027 0.35014 0.35014 0.00000 + 25 2S 0.18485 0.09242 0.09242 0.00000 + 26 3PX 0.00911 0.00455 0.00455 0.00000 + 27 3PY 0.01327 0.00663 0.00663 0.00000 + 28 3PZ 0.01269 0.00634 0.00634 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 S 15.464386 0.347622 0.347622 + 2 H 0.347622 0.593726 -0.021164 + 3 H 0.347622 -0.021164 0.593726 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 S 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 S -0.159630 0.000000 + 2 H 0.079815 0.000000 + 3 H 0.079815 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 0.000000 + Electronic spatial extent (au): = 43.5238 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.2984 Tot= 1.2984 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.4315 YY= -12.1694 ZZ= -13.4789 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.4049 YY= 1.8572 ZZ= 0.5477 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7039 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4676 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.1990 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -21.8062 YYYY= -21.6475 ZZZZ= -23.2180 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.6324 XXZZ= -7.7889 YYZZ= -6.2981 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.285956109908D+01 E-N=-9.751499944488D+02 KE= 3.986485064155D+02 + Symmetry A1 KE= 3.223252131909D+02 + Symmetry A2 KE= 9.278331336978D-35 + Symmetry B1 KE= 3.857771080251D+01 + Symmetry B2 KE= 3.774558242213D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -91.963525 121.177560 + 2 (A1)--O -8.965633 18.704704 + 3 (B2)--O -6.647695 17.578298 + 4 (A1)--O -6.646545 17.587543 + 5 (B1)--O -6.643912 17.604959 + 6 (A1)--O -0.977288 2.028279 + 7 (B2)--O -0.583535 1.294494 + 8 (A1)--O -0.495076 1.664521 + 9 (B1)--O -0.380168 1.683897 + 10 (A1)--V 0.160130 0.886916 + 11 (B2)--V 0.171302 0.971666 + 12 (B2)--V 0.459223 1.020253 + 13 (A1)--V 0.553410 1.305762 + 14 (A1)--V 0.692830 2.762673 + 15 (B1)--V 0.698579 2.839090 + 16 (A1)--V 0.737858 1.656783 + 17 (A2)--V 0.776132 1.589180 + 18 (B1)--V 0.787910 1.624024 + 19 (B2)--V 0.799544 2.953188 + 20 (A1)--V 0.866642 2.907453 + 21 (A1)--V 1.170167 2.142956 + 22 (B2)--V 1.259165 2.170842 + 23 (B2)--V 1.611593 2.044272 + 24 (A2)--V 1.645559 2.116193 + 25 (B1)--V 1.747534 2.220285 + 26 (A1)--V 1.824294 2.369134 + 27 (A1)--V 2.321255 3.807462 + 28 (B2)--V 2.400153 3.750242 + Total kinetic energy from orbitals= 3.986485064155D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2S1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1.3453182 + 2,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version=ES64L-G + 09RevD.01\State=1-A1\HF=-398.6945594\MP2=-398.8391981\MP3=-398.8592735 + \PUHF=-398.6945594\PMP2-0=-398.8391981\MP4SDQ=-398.8614156\CCSD=-398.8 + 617485\CCSD(T)=-398.8650923\RMSD=8.973e-09\PG=C02V [C2(S1),SGV(H2)]\\@ + + + READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE + MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. + -- DOMENICO SCARLATTI (1738) + Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:56:56 2019. diff --git a/G09/Molecules/VDZ/H2S.xyz b/G09/Molecules/VDZ/H2S.xyz new file mode 100644 index 0000000..efbb13f --- /dev/null +++ b/G09/Molecules/VDZ/H2S.xyz @@ -0,0 +1,8 @@ +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/G09/Molecules/VDZ/H3COH.inp b/G09/Molecules/VDZ/H3COH.inp new file mode 100644 index 0000000..645901b --- /dev/null +++ b/G09/Molecules/VDZ/H3COH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Molecules/VDZ/H3COH.out b/G09/Molecules/VDZ/H3COH.out new file mode 100644 index 0000000..baffdb5 --- /dev/null +++ b/G09/Molecules/VDZ/H3COH.out @@ -0,0 +1,2226 @@ + Entering Gaussian System, Link 0=g09 + Input=H3COH.inp + Output=H3COH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39910.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39911. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:56:56 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 -0.087909850439 1.245358447892 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 -0.087909850439 1.245358447892 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 -0.087909850439 1.245358447892 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 -0.087909850439 -1.429110438950 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 -0.087909850439 -1.429110438950 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 -0.087909850439 -1.429110438950 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 -0.087909850439 -1.429110438950 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 -2.064624975089 1.847465053989 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 -2.064624975089 1.847465053989 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 -2.064624975089 1.847465053989 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 1.641210976726 -1.985973206028 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 1.641210976726 -1.985973206028 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 1.641210976726 -1.985973206028 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 0.827075952253 2.049620488145 1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 0.827075952253 2.049620488145 1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 0.827075952253 2.049620488145 1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 0.827075952253 2.049620488145 -1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 0.827075952253 2.049620488145 -1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 0.827075952253 2.049620488145 -1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + There are 35 symmetry adapted cartesian basis functions of A' symmetry. + There are 15 symmetry adapted cartesian basis functions of A" symmetry. + There are 33 symmetry adapted basis functions of A' symmetry. + There are 15 symmetry adapted basis functions of A" symmetry. + 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 48 RedAO= T EigKep= 2.25D-02 NBF= 33 15 + NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 33 15 + Leave Link 302 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.211863490677 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1590936. + IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32814745 + LenX= 32814745 LenY= 32811804 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -114.944392314133 + DIIS: error= 4.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.944392314133 IErMin= 1 ErrMin= 4.33D-02 + ErrMax= 4.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01 + IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.605 Goal= None Shift= 0.000 + GapD= 0.605 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.94D-03 MaxDP=9.67D-02 OVMax= 9.87D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -115.029582071349 Delta-E= -0.085189757215 Rises=F Damp=F + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.029582071349 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-02 BMatP= 1.34D-01 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: 0.271D+00 0.729D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.221D+00 0.779D+00 + Gap= 0.646 Goal= None Shift= 0.000 + RMSDP=2.51D-03 MaxDP=3.94D-02 DE=-8.52D-02 OVMax= 3.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -115.048193797150 Delta-E= -0.018611725802 Rises=F Damp=F + DIIS: error= 3.52D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.048193797150 IErMin= 3 ErrMin= 3.52D-03 + ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 2.57D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 + Coeff-Com: -0.127D-01 0.139D+00 0.873D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.123D-01 0.134D+00 0.878D+00 + Gap= 0.625 Goal= None Shift= 0.000 + RMSDP=4.67D-04 MaxDP=9.08D-03 DE=-1.86D-02 OVMax= 8.05D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -115.049062664438 Delta-E= -0.000868867288 Rises=F Damp=F + DIIS: error= 7.53D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.049062664438 IErMin= 4 ErrMin= 7.53D-04 + ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 1.16D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03 + Coeff-Com: -0.962D-02 0.455D-02 0.195D+00 0.810D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.955D-02 0.452D-02 0.194D+00 0.811D+00 + Gap= 0.626 Goal= None Shift= 0.000 + RMSDP=1.23D-04 MaxDP=1.62D-03 DE=-8.69D-04 OVMax= 2.13D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -115.049112628722 Delta-E= -0.000049964284 Rises=F Damp=F + DIIS: error= 2.01D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.049112628722 IErMin= 5 ErrMin= 2.01D-04 + ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 5.21D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 + Coeff-Com: 0.104D-02-0.124D-01-0.732D-01-0.154D-02 0.109D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.103D-02-0.124D-01-0.731D-01-0.154D-02 0.109D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=4.48D-05 MaxDP=4.98D-04 DE=-5.00D-05 OVMax= 6.63D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -115.049116864103 Delta-E= -0.000004235381 Rises=F Damp=F + DIIS: error= 3.29D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.049116864103 IErMin= 6 ErrMin= 3.29D-05 + ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 2.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 + Coeff: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=1.17D-04 DE=-4.24D-06 OVMax= 1.89D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -115.049117041616 Delta-E= -0.000000177513 Rises=F Damp=F + DIIS: error= 7.64D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -115.049117041616 IErMin= 7 ErrMin= 7.64D-06 + ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 7.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 + Coeff-Com: 0.136D+01 + Coeff: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 + Coeff: 0.136D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=2.91D-06 MaxDP=4.16D-05 DE=-1.78D-07 OVMax= 6.29D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -115.049117051493 Delta-E= -0.000000009877 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -115.049117051493 IErMin= 8 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 + Coeff-Com: -0.565D+00 0.144D+01 + Coeff: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 + Coeff: -0.565D+00 0.144D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=5.90D-07 MaxDP=6.53D-06 DE=-9.88D-09 OVMax= 1.20D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -115.049117051808 Delta-E= -0.000000000315 Rises=F Damp=F + DIIS: error= 2.72D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -115.049117051808 IErMin= 9 ErrMin= 2.72D-07 + ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 + Coeff-Com: 0.114D+00-0.361D+00 0.127D+01 + Coeff: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 + Coeff: 0.114D+00-0.361D+00 0.127D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=5.50D-08 MaxDP=6.17D-07 DE=-3.15D-10 OVMax= 1.17D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -115.049117051813 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 5.95D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -115.049117051813 IErMin=10 ErrMin= 5.95D-08 + ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-14 BMatP= 1.84D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 + Coeff-Com: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 + Coeff: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 + Coeff: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.28D-08 MaxDP=1.36D-07 DE=-4.69D-12 OVMax= 2.64D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -115.049117051813 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.61D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -115.049117051813 IErMin=11 ErrMin= 9.61D-09 + ErrMax= 9.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 9.59D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 + Coeff-Com: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 + Coeff: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 + Coeff: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=2.68D-09 MaxDP=2.58D-08 DE=-2.27D-13 OVMax= 3.91D-08 + + SCF Done: E(ROHF) = -115.049117052 A.U. after 11 cycles + NFock= 11 Conv=0.27D-08 -V/T= 2.0011 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.149251374342D+02 PE=-3.518091593661D+02 EE= 8.152298689871D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Range of M.O.s used for correlation: 3 48 + NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.1365853016D-15 + Leave Link 801 at Mon Mar 25 23:56:58 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33334360 + LASXX= 151259 LTotXX= 151259 LenRXX= 317498 + LTotAB= 166239 MaxLAS= 355488 LenRXY= 0 + NonZer= 468757 LenScr= 1310720 LnRSAI= 355488 + LnScr1= 1048576 LExtra= 0 Total= 3032282 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33334360 + LASXX= 151259 LTotXX= 151259 LenRXX= 271093 + LTotAB= 119834 MaxLAS= 355488 LenRXY= 0 + NonZer= 422352 LenScr= 1179648 LnRSAI= 355488 + LnScr1= 1048576 LExtra= 0 Total= 2854805 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1135754418D-01 E2= -0.3996419094D-01 + alpha-beta T2 = 0.7409986582D-01 E2= -0.2587528790D+00 + beta-beta T2 = 0.1135754418D-01 E2= -0.3996419094D-01 + ANorm= 0.1047289336D+01 + E2 = -0.3386812609D+00 EUMP2 = -0.11538779831274D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11504911705D+03 E(PMP2)= -0.11538779831D+03 + Leave Link 804 at Mon Mar 25 23:56:58 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1534200. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.24183327D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.5103631D-02 conv= 1.00D-05. + RLE energy= -0.3341445252 + E3= -0.19584995D-01 EROMP3= -0.11540738331D+03 + E4(SDQ)= -0.49216684D-02 ROMP4(SDQ)= -0.11541230498D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33408293 E(Corr)= -115.38319998 + NORM(A)= 0.10458937D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1870225D-01 conv= 1.00D-05. + RLE energy= -0.3367859987 + DE(Corr)= -0.35321267 E(CORR)= -115.40232972 Delta=-1.91D-02 + NORM(A)= 0.10466459D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7417569D-01 conv= 1.00D-05. + RLE energy= -0.3522545957 + DE(Corr)= -0.35428671 E(CORR)= -115.40340376 Delta=-1.07D-03 + NORM(A)= 0.10522270D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6906473D-01 conv= 1.00D-05. + RLE energy= -0.3716627099 + DE(Corr)= -0.35938562 E(CORR)= -115.40850267 Delta=-5.10D-03 + NORM(A)= 0.10619034D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1615291D-01 conv= 1.00D-05. + RLE energy= -0.3627410226 + DE(Corr)= -0.36642734 E(CORR)= -115.41554439 Delta=-7.04D-03 + NORM(A)= 0.10572617D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2832112D-02 conv= 1.00D-05. + RLE energy= -0.3635935366 + DE(Corr)= -0.36327850 E(CORR)= -115.41239555 Delta= 3.15D-03 + NORM(A)= 0.10577100D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.0224633D-04 conv= 1.00D-05. + RLE energy= -0.3635893325 + DE(Corr)= -0.36359117 E(CORR)= -115.41270822 Delta=-3.13D-04 + NORM(A)= 0.10577110D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7352035D-04 conv= 1.00D-05. + RLE energy= -0.3635893013 + DE(Corr)= -0.36359030 E(CORR)= -115.41270736 Delta= 8.63D-07 + NORM(A)= 0.10577111D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.9429032D-05 conv= 1.00D-05. + RLE energy= -0.3635892485 + DE(Corr)= -0.36358894 E(CORR)= -115.41270599 Delta= 1.37D-06 + NORM(A)= 0.10577116D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3962029D-05 conv= 1.00D-05. + RLE energy= -0.3635892420 + DE(Corr)= -0.36358924 E(CORR)= -115.41270630 Delta=-3.09D-07 + NORM(A)= 0.10577117D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1999779D-05 conv= 1.00D-05. + RLE energy= -0.3635892613 + DE(Corr)= -0.36358922 E(CORR)= -115.41270627 Delta= 2.08D-08 + NORM(A)= 0.10577118D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4941848D-06 conv= 1.00D-05. + RLE energy= -0.3635892724 + DE(Corr)= -0.36358927 E(CORR)= -115.41270632 Delta=-4.47D-08 + NORM(A)= 0.10577118D+01 + CI/CC converged in 12 iterations to DelEn=-4.47D-08 Conv= 1.00D-07 ErrA1= 3.49D-06 Conv= 1.00D-05 + Largest amplitude= 2.63D-02 + Time for triples= 14.11 seconds. + T4(CCSD)= -0.80463731D-02 + T5(CCSD)= 0.29165169D-03 + CCSD(T)= -0.11542046104D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:57:39 2019, MaxMem= 33554432 cpu: 19.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386 + Alpha occ. eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 + Alpha virt. eigenvalues -- 0.18434 0.22346 0.26680 0.26742 0.36530 + Alpha virt. eigenvalues -- 0.62748 0.64360 0.72895 0.80368 0.85821 + Alpha virt. eigenvalues -- 0.89621 0.89880 1.11495 1.14936 1.16759 + Alpha virt. eigenvalues -- 1.27519 1.32914 1.45143 1.59358 1.65877 + Alpha virt. eigenvalues -- 1.67611 1.86375 1.90389 1.93416 1.94395 + Alpha virt. eigenvalues -- 2.01049 2.13269 2.28936 2.35992 2.39750 + Alpha virt. eigenvalues -- 2.50937 2.73916 2.74622 2.77059 3.30518 + Alpha virt. eigenvalues -- 3.39843 3.43792 3.60097 4.08832 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386 + 1 1 C 1S -0.00001 0.99733 -0.06789 -0.17043 -0.02019 + 2 2S 0.00003 0.01782 0.13289 0.35505 0.03762 + 3 3S 0.00245 -0.00720 0.03720 0.21449 0.03697 + 4 4PX 0.00002 0.00007 0.00562 -0.01625 0.19309 + 5 4PY -0.00030 -0.00057 -0.10353 0.05495 0.19687 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00003 -0.00004 0.00859 0.00233 0.09193 + 8 5PY -0.00107 -0.00055 -0.01466 0.02926 0.07441 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00010 -0.00001 -0.01515 -0.00109 0.01931 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00014 0.00000 -0.02561 0.00175 0.01983 + 14 6D-2 -0.00005 0.00000 -0.00582 0.00353 -0.01511 + 15 2 O 1S 0.99714 -0.00007 -0.20240 0.05721 0.03869 + 16 2S 0.01573 0.00042 0.42368 -0.13024 -0.08633 + 17 3S -0.00469 -0.00058 0.41549 -0.12626 -0.17755 + 18 4PX 0.00136 -0.00002 0.05795 -0.07818 0.37930 + 19 4PY 0.00090 0.00025 0.05330 0.17300 -0.17988 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00042 -0.00029 -0.00495 -0.01364 0.19300 + 22 5PY -0.00151 -0.00062 0.03390 0.09811 -0.07913 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00007 0.00021 -0.00643 -0.00394 -0.00400 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00022 0.00015 -0.00389 -0.01375 0.01849 + 28 6D-2 -0.00008 0.00001 -0.00020 0.00401 0.00327 + 29 3 H 1S -0.00032 0.00012 0.03698 0.19442 -0.06346 + 30 2S -0.00016 0.00125 0.00594 0.03099 -0.01112 + 31 3PX -0.00007 -0.00025 0.00614 0.02450 -0.00335 + 32 3PY 0.00010 0.00014 -0.00412 -0.00471 0.00359 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S -0.00002 0.00033 0.17380 -0.15317 0.30752 + 35 2S 0.00008 0.00021 0.00604 -0.02078 0.06913 + 36 3PX 0.00069 -0.00008 -0.03460 0.02364 -0.03436 + 37 3PY -0.00011 0.00031 0.01390 -0.00532 0.01449 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483 + 40 2S -0.00011 0.00132 0.00302 0.02570 0.03543 + 41 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160 + 42 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017 + 43 3PZ 0.00003 0.00022 -0.00610 -0.01958 -0.01316 + 44 6 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483 + 45 2S -0.00011 0.00132 0.00302 0.02570 0.03543 + 46 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160 + 47 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017 + 48 3PZ -0.00003 -0.00022 0.00610 0.01958 0.01316 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 0.18434 + 1 1 C 1S 0.00000 -0.00193 -0.00782 0.00000 -0.08454 + 2 2S 0.00000 0.00985 0.02451 0.00000 0.02427 + 3 3S 0.00000 -0.00652 -0.01543 0.00000 1.72890 + 4 4PX 0.00000 0.25138 -0.30690 0.00000 0.03370 + 5 4PY 0.00000 -0.28271 -0.11657 0.00000 0.14411 + 6 4PZ 0.36566 0.00000 0.00000 -0.23762 0.00000 + 7 5PX 0.00000 0.13189 -0.11533 0.00000 0.11294 + 8 5PY 0.00000 -0.10478 -0.00903 0.00000 0.34344 + 9 5PZ 0.15408 0.00000 0.00000 -0.08154 0.00000 + 10 6D 0 0.00000 -0.01077 -0.02113 0.00000 0.00157 + 11 6D+1 0.01797 0.00000 0.00000 -0.01418 0.00000 + 12 6D-1 -0.00506 0.00000 0.00000 -0.04073 0.00000 + 13 6D+2 0.00000 -0.03919 0.00337 0.00000 -0.00541 + 14 6D-2 0.00000 -0.00260 -0.03169 0.00000 0.00013 + 15 2 O 1S 0.00000 0.02706 0.04578 0.00000 -0.04572 + 16 2S 0.00000 -0.06051 -0.10059 0.00000 0.05649 + 17 3S 0.00000 -0.10928 -0.21488 0.00000 0.47787 + 18 4PX 0.00000 0.11404 0.34832 0.00000 0.12391 + 19 4PY 0.00000 0.39761 0.19034 0.00000 -0.04941 + 20 4PZ 0.34338 0.00000 0.00000 0.53538 0.00000 + 21 5PX 0.00000 0.09475 0.24038 0.00000 0.23844 + 22 5PY 0.00000 0.25675 0.16957 0.00000 -0.18127 + 23 5PZ 0.23539 0.00000 0.00000 0.43458 0.00000 + 24 6D 0 0.00000 -0.00761 -0.01114 0.00000 -0.00576 + 25 6D+1 0.00792 0.00000 0.00000 0.01117 0.00000 + 26 6D-1 0.01354 0.00000 0.00000 0.00430 0.00000 + 27 6D+2 0.00000 -0.01146 0.00528 0.00000 0.00592 + 28 6D-2 0.00000 0.01719 0.00105 0.00000 -0.00145 + 29 3 H 1S 0.00000 -0.26990 0.27753 0.00000 -0.01717 + 30 2S 0.00000 -0.08840 0.12768 0.00000 -0.55034 + 31 3PX 0.00000 -0.01842 0.01221 0.00000 -0.00640 + 32 3PY 0.00000 -0.00036 -0.00978 0.00000 0.00947 + 33 3PZ 0.01131 0.00000 0.00000 -0.00874 0.00000 + 34 4 H 1S 0.00000 -0.06274 0.20075 0.00000 -0.03809 + 35 2S 0.00000 -0.05011 0.05569 0.00000 -0.85500 + 36 3PX 0.00000 0.01206 -0.01196 0.00000 0.01741 + 37 3PY 0.00000 0.01647 0.01720 0.00000 -0.00476 + 38 3PZ 0.01605 0.00000 0.00000 0.02671 0.00000 + 39 5 H 1S 0.24180 0.00708 -0.16684 -0.22863 -0.01012 + 40 2S 0.08956 -0.00138 -0.09369 -0.13180 -0.84602 + 41 3PX -0.01091 0.00599 -0.00473 0.00732 0.00280 + 42 3PY -0.00743 -0.00662 0.00106 0.00615 0.01127 + 43 3PZ 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0.00000 + 29 3 H 1S 0.76111 0.38055 0.38055 0.00000 + 30 2S 0.16881 0.08440 0.08440 0.00000 + 31 3PX 0.02030 0.01015 0.01015 0.00000 + 32 3PY 0.00350 0.00175 0.00175 0.00000 + 33 3PZ 0.00573 0.00286 0.00286 0.00000 + 34 4 H 1S 0.69221 0.34610 0.34610 0.00000 + 35 2S 0.06449 0.03224 0.03224 0.00000 + 36 3PX 0.04283 0.02141 0.02141 0.00000 + 37 3PY 0.01752 0.00876 0.00876 0.00000 + 38 3PZ 0.02163 0.01082 0.01082 0.00000 + 39 5 H 1S 0.76575 0.38288 0.38288 0.00000 + 40 2S 0.18877 0.09439 0.09439 0.00000 + 41 3PX 0.00833 0.00417 0.00417 0.00000 + 42 3PY 0.00532 0.00266 0.00266 0.00000 + 43 3PZ 0.01605 0.00803 0.00803 0.00000 + 44 6 H 1S 0.76575 0.38288 0.38288 0.00000 + 45 2S 0.18877 0.09439 0.09439 0.00000 + 46 3PX 0.00833 0.00417 0.00417 0.00000 + 47 3PY 0.00532 0.00266 0.00266 0.00000 + 48 3PZ 0.01605 0.00803 0.00803 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.331411 0.318862 0.415928 -0.042796 0.412652 0.412652 + 2 O 0.318862 7.791465 -0.024318 0.358612 -0.029958 -0.029958 + 3 H 0.415928 -0.024318 0.621053 0.007685 -0.030451 -0.030451 + 4 H -0.042796 0.358612 0.007685 0.526119 -0.005468 -0.005468 + 5 H 0.412652 -0.029958 -0.030451 -0.005468 0.677156 -0.039702 + 6 H 0.412652 -0.029958 -0.030451 -0.005468 -0.039702 0.677156 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.151292 0.000000 + 2 O -0.384705 0.000000 + 3 H 0.040554 0.000000 + 4 H 0.161316 0.000000 + 5 H 0.015771 0.000000 + 6 H 0.015771 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.223389 0.000000 + 2 O -0.223389 0.000000 + Electronic spatial extent (au): = 83.8698 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4567 Y= 1.0380 Z= 0.0000 Tot= 1.7887 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.5305 YY= -13.0789 ZZ= -13.5276 + XY= -2.1115 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.1818 YY= -0.3665 ZZ= -0.8153 + XY= -2.1115 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2575 YYY= -3.7207 ZZZ= 0.0000 XYY= 2.2891 + XXY= -2.3845 XXZ= 0.0000 XZZ= 0.5847 YZZ= -0.5854 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.1985 YYYY= -60.4093 ZZZZ= -18.9035 XXXY= -1.1967 + XXXZ= 0.0000 YYYX= -1.1602 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.8522 XXZZ= -6.5983 YYZZ= -13.4933 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8647 + N-N= 4.031191798138D+01 E-N=-3.518091593770D+02 KE= 1.149251374342D+02 + Symmetry A' KE= 1.083673374090D+02 + Symmetry A" KE= 6.557800025167D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.550918 29.200392 + 2 O -11.276075 16.029751 + 3 O -1.351729 2.553103 + 4 O -0.919679 1.499531 + 5 O -0.683857 1.591826 + 6 O -0.612631 1.284463 + 7 O -0.586113 1.631982 + 8 O -0.495703 1.677083 + 9 O -0.442318 1.994437 + 10 V 0.184345 0.661494 + 11 V 0.223456 0.799064 + 12 V 0.266799 0.632320 + 13 V 0.267424 0.650586 + 14 V 0.365296 1.273612 + 15 V 0.627481 1.239129 + 16 V 0.643599 1.267797 + 17 V 0.728946 2.539585 + 18 V 0.803682 2.063072 + 19 V 0.858214 2.096077 + 20 V 0.896215 2.280432 + 21 V 0.898803 2.283660 + 22 V 1.114950 2.360692 + 23 V 1.149355 2.375083 + 24 V 1.167592 2.007929 + 25 V 1.275191 2.984651 + 26 V 1.329142 2.879216 + 27 V 1.451430 2.311788 + 28 V 1.593583 2.125727 + 29 V 1.658770 2.284695 + 30 V 1.676106 2.038959 + 31 V 1.863754 2.298460 + 32 V 1.903894 2.742633 + 33 V 1.934163 2.892413 + 34 V 1.943949 2.639876 + 35 V 2.010493 2.882292 + 36 V 2.132689 2.954453 + 37 V 2.289357 3.167519 + 38 V 2.359919 2.872378 + 39 V 2.397498 3.649208 + 40 V 2.509366 4.190303 + 41 V 2.739157 4.347006 + 42 V 2.746216 4.235878 + 43 V 2.770593 4.407246 + 44 V 3.305180 4.447509 + 45 V 3.398434 4.583406 + 46 V 3.437916 4.777743 + 47 V 3.600965 5.020995 + 48 V 4.088321 5.678321 + Total kinetic energy from orbitals= 1.149251374342D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:57:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4O1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1 + ,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1 + .,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.1 + 0037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF + =-115.0491171\MP2=-115.3877983\MP3=-115.4073833\PUHF=-115.0491171\PMP2 + -0=-115.3877983\MP4SDQ=-115.412305\CCSD=-115.4127063\CCSD(T)=-115.4204 + 61\RMSD=2.683e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ + + + The most important thing in communication is to hear what isn't being said. + -- Peter F. Drucker + Job cpu time: 0 days 0 hours 0 minutes 21.4 seconds. + File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:57:39 2019. diff --git a/G09/Molecules/VDZ/H3COH.xyz b/G09/Molecules/VDZ/H3COH.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Molecules/VDZ/H3COH.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Molecules/VDZ/H3CSH.inp b/G09/Molecules/VDZ/H3CSH.inp new file mode 100644 index 0000000..e0d5c85 --- /dev/null +++ b/G09/Molecules/VDZ/H3CSH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Molecules/VDZ/H3CSH.out b/G09/Molecules/VDZ/H3CSH.out new file mode 100644 index 0000000..c5d0ead --- /dev/null +++ b/G09/Molecules/VDZ/H3CSH.out @@ -0,0 +1,2480 @@ + Entering Gaussian System, Link 0=g09 + Input=H3CSH.inp + Output=H3CSH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39912.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39913. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:57:40 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 92 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 -0.090635670085 2.193060453655 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 -0.090635670085 2.193060453655 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 -0.090635670085 2.193060453655 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom S2 Shell 7 S 9 bf 15 - 15 -0.090635670085 -1.263985693276 0.000000000000 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 8 S 8 bf 16 - 16 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 9 S 8 bf 17 - 17 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 10 S 1 bf 18 - 18 -0.090635670085 -1.263985693276 0.000000000000 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 11 P 6 bf 19 - 21 -0.090635670085 -1.263985693276 0.000000000000 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 12 P 6 bf 22 - 24 -0.090635670085 -1.263985693276 0.000000000000 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 13 P 1 bf 25 - 27 -0.090635670085 -1.263985693276 0.000000000000 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 14 D 1 bf 28 - 32 -0.090635670085 -1.263985693276 0.000000000000 + 0.4790000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 2.433116402610 -1.578496271018 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 2.433116402610 -1.578496271018 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 P 1 bf 35 - 37 2.433116402610 -1.578496271018 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 18 S 3 bf 38 - 38 -2.072954395657 2.762352079608 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 19 S 1 bf 39 - 39 -2.072954395657 2.762352079608 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 20 P 1 bf 40 - 42 -2.072954395657 2.762352079608 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 21 S 3 bf 43 - 43 0.816911367463 2.940776280946 1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 22 S 1 bf 44 - 44 0.816911367463 2.940776280946 1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 23 P 1 bf 45 - 47 0.816911367463 2.940776280946 1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 24 S 3 bf 48 - 48 0.816911367463 2.940776280946 -1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 25 S 1 bf 49 - 49 0.816911367463 2.940776280946 -1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 26 P 1 bf 50 - 52 0.816911367463 2.940776280946 -1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + There are 38 symmetry adapted cartesian basis functions of A' symmetry. + There are 16 symmetry adapted cartesian basis functions of A" symmetry. + There are 36 symmetry adapted basis functions of A' symmetry. + There are 16 symmetry adapted basis functions of A" symmetry. + 52 basis functions, 132 primitive gaussians, 54 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 52 RedAO= T EigKep= 2.05D-02 NBF= 36 16 + NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 36 16 + Leave Link 302 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.479890162877 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1877412. + IVT= 28118 IEndB= 28118 NGot= 33554432 MDV= 32546585 + LenX= 32546585 LenY= 32543228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -437.628312923654 + DIIS: error= 3.64D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.628312923654 IErMin= 1 ErrMin= 3.64D-02 + ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 + IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.598 Goal= None Shift= 0.000 + GapD= 0.598 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.25D-03 MaxDP=1.10D-01 OVMax= 1.25D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -437.707158966163 Delta-E= -0.078846042509 Rises=F Damp=F + DIIS: error= 1.54D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.707158966163 IErMin= 2 ErrMin= 1.54D-02 + ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 1.20D-01 + IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 + Coeff-Com: 0.237D+00 0.763D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.200D+00 0.800D+00 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=2.15D-03 MaxDP=3.31D-02 DE=-7.88D-02 OVMax= 4.12D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -437.724599074304 Delta-E= -0.017440108141 Rises=F Damp=F + DIIS: error= 3.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.724599074304 IErMin= 3 ErrMin= 3.22D-03 + ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-04 BMatP= 1.79D-02 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 + Coeff-Com: -0.241D-01 0.124D+00 0.900D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.233D-01 0.120D+00 0.904D+00 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=4.86D-04 MaxDP=7.29D-03 DE=-1.74D-02 OVMax= 1.08D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -437.725507477847 Delta-E= -0.000908403543 Rises=F Damp=F + DIIS: error= 6.44D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.725507477847 IErMin= 4 ErrMin= 6.44D-04 + ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 7.49D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 + Coeff-Com: -0.190D-03-0.319D-01-0.867D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.189D-03-0.317D-01-0.861D-01 0.112D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=9.24D-05 MaxDP=8.50D-04 DE=-9.08D-04 OVMax= 1.87D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -437.725532506808 Delta-E= -0.000025028960 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.725532506808 IErMin= 5 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 1.25D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: 0.963D-03-0.677D-02-0.450D-01-0.717D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.962D-03-0.676D-02-0.449D-01-0.716D-01 0.112D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=3.45D-05 MaxDP=5.23D-04 DE=-2.50D-05 OVMax= 7.05D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -437.725534340546 Delta-E= -0.000001833738 Rises=F Damp=F + DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.725534340546 IErMin= 6 ErrMin= 1.76D-05 + ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 6.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 + Coeff: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=8.10D-06 MaxDP=6.86D-05 DE=-1.83D-06 OVMax= 1.57D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -437.725534422904 Delta-E= -0.000000082358 Rises=F Damp=F + DIIS: error= 6.91D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -437.725534422904 IErMin= 7 ErrMin= 6.91D-06 + ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 + Coeff-Com: 0.108D+01 + Coeff: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 + Coeff: 0.108D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=2.42D-05 DE=-8.24D-08 OVMax= 4.81D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -437.725534428988 Delta-E= -0.000000006084 Rises=F Damp=F + DIIS: error= 1.66D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -437.725534428988 IErMin= 8 ErrMin= 1.66D-06 + ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 + Coeff-Com: -0.178D+00 0.124D+01 + Coeff: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 + Coeff: -0.178D+00 0.124D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=6.81D-07 MaxDP=7.37D-06 DE=-6.08D-09 OVMax= 1.58D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -437.725534429473 Delta-E= -0.000000000485 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -437.725534429473 IErMin= 9 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-12 BMatP= 1.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 + Coeff-Com: -0.156D-01-0.275D+00 0.127D+01 + Coeff: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 + Coeff: -0.156D-01-0.275D+00 0.127D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=1.46D-06 DE=-4.85D-10 OVMax= 3.10D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -437.725534429488 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.66D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -437.725534429488 IErMin=10 ErrMin= 4.66D-08 + ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 5.68D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 + Coeff-Com: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 + Coeff: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 + Coeff: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.07D-08 MaxDP=2.24D-07 DE=-1.47D-11 OVMax= 4.43D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -437.725534429489 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.41D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -437.725534429489 IErMin=11 ErrMin= 1.41D-08 + ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 1.88D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 + Coeff-Com: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 + Coeff: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 + Coeff: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=6.12D-09 MaxDP=6.23D-08 DE=-1.82D-12 OVMax= 1.15D-07 + + SCF Done: E(ROHF) = -437.725534429 A.U. after 11 cycles + NFock= 11 Conv=0.61D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.376441995462D+02 PE=-1.152224314456D+03 EE= 2.208086560233D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:57:41 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.23D-04 + Largest core mixing into a valence orbital is 1.23D-04 + Largest valence mixing into a core orbital is 3.23D-04 + Largest core mixing into a valence orbital is 1.23D-04 + Range of M.O.s used for correlation: 7 52 + NBasis= 52 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.7145214981D-15 + Leave Link 801 at Mon Mar 25 23:57:42 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33315231 + LASXX= 151259 LTotXX= 151259 LenRXX= 317498 + LTotAB= 166239 MaxLAS= 417634 LenRXY= 0 + NonZer= 468757 LenScr= 1310720 LnRSAI= 417634 + LnScr1= 1179648 LExtra= 0 Total= 3225500 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33315231 + LASXX= 151259 LTotXX= 151259 LenRXX= 271093 + LTotAB= 119834 MaxLAS= 417634 LenRXY= 0 + NonZer= 422352 LenScr= 1179648 LnRSAI= 417634 + LnScr1= 1179648 LExtra= 0 Total= 3048023 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1272285609D-01 E2= -0.3178183908D-01 + alpha-beta T2 = 0.8443774832D-01 E2= -0.2224565155D+00 + beta-beta T2 = 0.1272285609D-01 E2= -0.3178183908D-01 + ANorm= 0.1053510067D+01 + E2 = -0.2860201936D+00 EUMP2 = -0.43801155462312D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43772553443D+03 E(PMP2)= -0.43801155462D+03 + Leave Link 804 at Mon Mar 25 23:57:42 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1801064. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.36916326D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9808426D-02 conv= 1.00D-05. + RLE energy= -0.2802724595 + E3= -0.31050719D-01 EROMP3= -0.43804260534D+03 + E4(SDQ)= -0.36977518D-02 ROMP4(SDQ)= -0.43804630309D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28015459 E(Corr)= -438.00568902 + NORM(A)= 0.10512090D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4704080D-01 conv= 1.00D-05. + RLE energy= -0.2859971183 + DE(Corr)= -0.31066281 E(CORR)= -438.03619724 Delta=-3.05D-02 + NORM(A)= 0.10532854D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8555279D-01 conv= 1.00D-05. + RLE energy= -0.3060553735 + DE(Corr)= -0.31208948 E(CORR)= -438.03762391 Delta=-1.43D-03 + NORM(A)= 0.10619098D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7369407D-01 conv= 1.00D-05. + RLE energy= -0.3208262754 + DE(Corr)= -0.31710189 E(CORR)= -438.04263632 Delta=-5.01D-03 + NORM(A)= 0.10696815D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.8041968D-03 conv= 1.00D-05. + RLE energy= -0.3212050962 + DE(Corr)= -0.32108717 E(CORR)= -438.04662160 Delta=-3.99D-03 + NORM(A)= 0.10699495D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1648076D-03 conv= 1.00D-05. + RLE energy= -0.3211899946 + DE(Corr)= -0.32118988 E(CORR)= -438.04672431 Delta=-1.03D-04 + NORM(A)= 0.10699532D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.6471746D-04 conv= 1.00D-05. + RLE energy= -0.3211906720 + DE(Corr)= -0.32118996 E(CORR)= -438.04672439 Delta=-8.26D-08 + NORM(A)= 0.10699551D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6415871D-04 conv= 1.00D-05. + RLE energy= -0.3211905325 + DE(Corr)= -0.32119089 E(CORR)= -438.04672532 Delta=-9.30D-07 + NORM(A)= 0.10699548D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.3016071D-05 conv= 1.00D-05. + RLE energy= -0.3211901760 + DE(Corr)= -0.32119024 E(CORR)= -438.04672467 Delta= 6.50D-07 + NORM(A)= 0.10699548D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0498506D-05 conv= 1.00D-05. + RLE energy= -0.3211903353 + DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta=-9.00D-08 + NORM(A)= 0.10699549D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9287768D-06 conv= 1.00D-05. + RLE energy= -0.3211903455 + DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta= 8.92D-10 + NORM(A)= 0.10699550D+01 + CI/CC converged in 11 iterations to DelEn= 8.92D-10 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05 + Largest amplitude= 3.81D-02 + Time for triples= 14.39 seconds. + T4(CCSD)= -0.83989251D-02 + T5(CCSD)= 0.17251635D-03 + CCSD(T)= -0.43805495117D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:58:23 2019, MaxMem= 33554432 cpu: 19.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148 + Alpha occ. eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908 + Alpha occ. eigenvalues -- -0.52369 -0.45423 -0.35386 + Alpha virt. eigenvalues -- 0.15719 0.19638 0.24414 0.25035 0.25064 + Alpha virt. eigenvalues -- 0.50753 0.57139 0.58444 0.61704 0.68996 + Alpha virt. eigenvalues -- 0.71777 0.78823 0.79279 0.83342 0.85250 + Alpha virt. eigenvalues -- 0.87135 0.88506 0.89647 0.91455 1.17668 + Alpha virt. eigenvalues -- 1.25269 1.30740 1.33786 1.42533 1.66133 + Alpha virt. eigenvalues -- 1.71197 1.72052 1.87116 1.87774 1.90798 + Alpha virt. eigenvalues -- 1.98686 2.00726 2.21037 2.36570 2.41124 + Alpha virt. eigenvalues -- 2.43056 2.73938 2.76920 2.78685 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148 + 1 1 C 1S 0.00000 0.99735 -0.00009 0.00007 -0.00011 + 2 2S -0.00002 0.01830 -0.00021 -0.00024 0.00014 + 3 3S 0.00017 -0.00882 0.00253 0.00082 -0.00013 + 4 4PX 0.00000 -0.00007 0.00002 0.00003 0.00005 + 5 4PY 0.00001 -0.00013 0.00011 0.00005 -0.00018 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00006 0.00008 -0.00010 -0.00026 + 8 5PY -0.00012 0.00070 -0.00215 -0.00033 -0.00008 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00002 0.00022 0.00033 -0.00003 -0.00006 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00002 0.00038 0.00044 -0.00007 -0.00007 + 14 6D-2 -0.00001 0.00003 -0.00009 0.00001 0.00008 + 15 2 S 1S 1.00126 -0.00001 -0.27496 0.00022 0.00208 + 16 2S -0.00443 -0.00007 1.03572 -0.00072 -0.00766 + 17 3S 0.00083 -0.00017 0.03593 0.00038 0.00143 + 18 4S -0.00068 0.00180 -0.01566 -0.00084 -0.00087 + 19 5PX 0.00005 -0.00001 0.00509 0.72721 0.68088 + 20 5PY 0.00004 -0.00004 0.00451 -0.68065 0.72739 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00003 0.00002 0.00172 0.00868 0.00736 + 23 6PY 0.00000 0.00031 0.00112 -0.00823 0.00805 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX -0.00006 0.00005 -0.00196 -0.00078 -0.00052 + 26 7PY -0.00014 0.00100 -0.00272 0.00029 -0.00047 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 -0.00002 -0.00015 0.00003 -0.00025 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00004 0.00005 0.00055 0.00075 -0.00009 + 32 8D-2 -0.00001 -0.00001 -0.00019 -0.00002 0.00042 + 33 3 H 1S -0.00003 -0.00018 -0.00041 0.00021 0.00035 + 34 2S 0.00011 0.00010 0.00269 0.00028 0.00028 + 35 3PX 0.00006 0.00003 0.00097 -0.00004 -0.00021 + 36 3PY 0.00000 0.00007 0.00002 -0.00002 -0.00005 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00002 0.00008 -0.00030 -0.00009 0.00000 + 39 2S 0.00002 0.00127 0.00049 -0.00028 -0.00012 + 40 3PX 0.00000 -0.00038 0.00002 -0.00001 0.00003 + 41 3PY 0.00000 0.00010 -0.00003 0.00008 0.00001 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008 + 44 2S 0.00003 0.00122 0.00064 -0.00001 0.00018 + 45 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001 + 46 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007 + 47 3PZ 0.00000 0.00030 -0.00006 0.00000 -0.00002 + 48 6 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008 + 49 2S 0.00003 0.00122 0.00064 -0.00001 0.00018 + 50 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001 + 51 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007 + 52 3PZ 0.00000 -0.00030 0.00006 0.00000 0.00002 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908 + 1 1 C 1S 0.00000 -0.14206 0.12069 -0.00627 0.00000 + 2 2S 0.00000 0.28204 -0.24630 0.01256 0.00000 + 3 3S 0.00000 0.18946 -0.18847 -0.00080 0.00000 + 4 4PX 0.00000 -0.00137 0.01331 0.35613 0.00000 + 5 4PY 0.00000 -0.05648 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0.00838 0.01871 0.13174 0.00000 + 26 7PY 0.00000 0.03351 -0.03587 -0.01996 0.00000 + 27 7PZ 0.00003 0.00000 0.00000 0.00000 0.08362 + 28 8D 0 0.00000 -0.01907 -0.00038 -0.00705 0.00000 + 29 8D+1 0.00024 0.00000 0.00000 0.00000 0.00471 + 30 8D-1 0.00028 0.00000 0.00000 0.00000 0.02668 + 31 8D+2 0.00000 -0.02335 0.02621 0.03582 0.00000 + 32 8D-2 0.00000 0.00040 -0.00282 0.01981 0.00000 + 33 3 H 1S 0.00000 0.10959 0.17755 0.17403 0.00000 + 34 2S 0.00000 0.00616 0.03372 0.06035 0.00000 + 35 3PX 0.00000 -0.01760 -0.02116 -0.01165 0.00000 + 36 3PY 0.00000 0.00214 0.00217 0.00045 0.00000 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00328 + 38 4 H 1S 0.00000 0.12676 -0.16092 -0.26094 0.00000 + 39 2S 0.00000 0.01206 -0.02393 -0.07600 0.00000 + 40 3PX 0.00000 0.01764 -0.01934 -0.01406 0.00000 + 41 3PY 0.00000 -0.00616 0.00270 0.00971 0.00000 + 42 3PZ 0.00002 0.00000 0.00000 0.00000 0.01291 + 43 5 H 1S 0.00007 0.12218 -0.15512 0.17642 0.30209 + 44 2S 0.00007 0.00900 -0.02398 0.05503 0.10413 + 45 3PX -0.00001 -0.00827 0.00887 0.00247 -0.01292 + 46 3PY -0.00001 -0.00740 0.00419 -0.00268 -0.00966 + 47 3PZ 0.00000 -0.01479 0.01619 -0.01464 -0.01241 + 48 6 H 1S -0.00007 0.12218 -0.15512 0.17642 -0.30209 + 49 2S -0.00007 0.00900 -0.02398 0.05503 -0.10413 + 50 3PX 0.00001 -0.00827 0.00887 0.00247 0.01292 + 51 3PY 0.00001 -0.00740 0.00419 -0.00268 0.00966 + 52 3PZ 0.00000 0.01479 -0.01619 0.01464 -0.01241 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.52369 -0.45423 -0.35386 0.15719 0.19638 + 1 1 C 1S 0.00501 -0.01417 0.00000 -0.09241 -0.09613 + 2 2S -0.01158 0.02942 0.00000 0.08624 0.08145 + 3 3S -0.05724 0.07677 0.00000 1.50359 1.56043 + 4 4PX -0.23087 -0.09718 0.00000 -0.00198 -0.00269 + 5 4PY 0.25962 -0.25093 0.00000 -0.02048 -0.12117 + 6 4PZ 0.00000 0.00000 -0.11009 0.00000 0.00000 + 7 5PX -0.11521 -0.04060 0.00000 -0.06645 0.00024 + 8 5PY 0.14570 -0.13962 0.00000 0.10583 -0.39179 + 9 5PZ 0.00000 0.00000 -0.06091 0.00000 0.00000 + 10 6D 0 0.00031 -0.01719 0.00000 0.00366 0.00002 + 11 6D+1 0.00000 0.00000 -0.00914 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.02822 0.00000 0.00000 + 13 6D+2 0.02822 -0.01213 0.00000 0.00512 0.00999 + 14 6D-2 -0.01099 -0.01276 0.00000 -0.00943 0.00863 + 15 2 S 1S -0.00661 -0.02394 0.00000 0.00963 -0.02233 + 16 2S 0.02566 0.09829 0.00000 -0.05874 0.15497 + 17 3S -0.04385 -0.14973 0.00000 0.03243 -0.04655 + 18 4S -0.06814 -0.33941 0.00000 0.52842 -1.29659 + 19 5PX -0.10573 -0.13416 0.00000 -0.08643 0.07809 + 20 5PY 0.11648 -0.15068 0.00000 0.06024 0.05625 + 21 5PZ 0.00000 0.00000 -0.24248 0.00000 0.00000 + 22 6PX 0.23257 0.29978 0.00000 0.17773 -0.16850 + 23 6PY -0.26197 0.34128 0.00000 -0.12591 -0.11611 + 24 6PZ 0.00000 0.00000 0.56025 0.00000 0.00000 + 25 7PX 0.13531 0.23977 0.00000 0.70963 -0.71331 + 26 7PY -0.13910 0.25402 0.00000 -0.39336 -0.57455 + 27 7PZ 0.00000 0.00000 0.56677 0.00000 0.00000 + 28 8D 0 -0.00203 -0.04301 0.00000 -0.01062 -0.03689 + 29 8D+1 0.00000 0.00000 0.01285 0.00000 0.00000 + 30 8D-1 0.00000 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0.00000 + 48 6 H 1S 0.74790 0.37395 0.37395 0.00000 + 49 2S 0.15022 0.07511 0.07511 0.00000 + 50 3PX 0.00843 0.00422 0.00422 0.00000 + 51 3PY 0.00613 0.00307 0.00307 0.00000 + 52 3PZ 0.01670 0.00835 0.00835 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.662395 0.293132 -0.026929 0.410214 0.410806 0.410806 + 2 S 0.293132 15.602054 0.340160 -0.034415 -0.037441 -0.037441 + 3 H -0.026929 0.340160 0.619593 0.003862 -0.003692 -0.003692 + 4 H 0.410214 -0.034415 0.003862 0.584309 -0.019251 -0.019251 + 5 H 0.410806 -0.037441 -0.003692 -0.019251 0.602414 -0.023456 + 6 H 0.410806 -0.037441 -0.003692 -0.019251 -0.023456 0.602414 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.160425 0.000000 + 2 S -0.126049 0.000000 + 3 H 0.070699 0.000000 + 4 H 0.074533 0.000000 + 5 H 0.070621 0.000000 + 6 H 0.070621 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.055350 0.000000 + 2 S -0.055350 0.000000 + Electronic spatial extent (au): = 145.4729 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.8536 Y= 1.4293 Z= 0.0000 Tot= 1.6648 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.1807 YY= -20.4228 ZZ= -22.4982 + XY= -1.3745 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5199 YY= 0.2777 ZZ= -1.7976 + XY= -1.3745 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.9683 YYY= -0.4044 ZZZ= 0.0000 XYY= 1.4885 + XXY= -0.2086 XXZ= 0.0000 XZZ= 0.9061 YZZ= 2.3832 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -33.6639 YYYY= -134.3217 ZZZZ= -34.2713 XXXY= -0.7294 + XXXZ= 0.0000 YYYX= 0.6136 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.3446 XXZZ= -12.0844 YYZZ= -28.3481 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5361 + N-N= 5.604592445669D+01 E-N=-1.152224314399D+03 KE= 4.376441995462D+02 + Symmetry A' KE= 3.970722362093D+02 + Symmetry A" KE= 4.057196333688D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.948367 121.177531 + 2 O -11.265311 16.028898 + 3 O -8.950861 18.704756 + 4 O -6.632955 17.577100 + 5 O -6.631478 17.587485 + 6 O -6.629104 17.604826 + 7 O -1.033035 1.650217 + 8 O -0.865329 1.733519 + 9 O -0.604110 1.062641 + 10 O -0.589077 0.968833 + 11 O -0.523688 1.335552 + 12 O -0.454228 1.678419 + 13 O -0.353856 1.712323 + 14 V 0.157188 0.832453 + 15 V 0.196379 1.089962 + 16 V 0.244143 1.048351 + 17 V 0.250345 0.662289 + 18 V 0.250636 0.577748 + 19 V 0.507533 1.267792 + 20 V 0.571388 1.321623 + 21 V 0.584442 1.252308 + 22 V 0.617042 1.375775 + 23 V 0.689956 2.819277 + 24 V 0.717768 2.747752 + 25 V 0.788226 1.649231 + 26 V 0.792788 2.770808 + 27 V 0.833417 2.314164 + 28 V 0.852498 1.881887 + 29 V 0.871355 2.004731 + 30 V 0.885058 2.425071 + 31 V 0.896471 1.749952 + 32 V 0.914547 2.221113 + 33 V 1.176677 2.365026 + 34 V 1.252687 2.249127 + 35 V 1.307401 1.897036 + 36 V 1.337865 2.019485 + 37 V 1.425332 2.231208 + 38 V 1.661333 2.036954 + 39 V 1.711971 2.167839 + 40 V 1.720522 2.249349 + 41 V 1.871158 2.373609 + 42 V 1.877739 2.399854 + 43 V 1.907984 2.896948 + 44 V 1.986863 2.611151 + 45 V 2.007262 2.603227 + 46 V 2.210365 2.715574 + 47 V 2.365701 3.684504 + 48 V 2.411238 2.896679 + 49 V 2.430565 3.021880 + 50 V 2.739383 4.142917 + 51 V 2.769205 4.445990 + 52 V 2.786853 4.432293 + Total kinetic energy from orbitals= 4.376441995462D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:58:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4S1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939003\H,2 + ,1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0\X,1,1. + ,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1,1.0906 + 9821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=-4 + 37.7255344\MP2=-438.0115546\MP3=-438.0426053\PUHF=-437.7255344\PMP2-0= + -438.0115546\MP4SDQ=-438.0463031\CCSD=-438.0467248\CCSD(T)=-438.054951 + 2\RMSD=6.123e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. + WE ARE ALWAYS AT THE BRINK OF THE KNOWN, + WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. + EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. + SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. + + -- J. BRONOWSKI + Job cpu time: 0 days 0 hours 0 minutes 22.2 seconds. + File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:58:23 2019. diff --git a/G09/Molecules/VDZ/H3CSH.xyz b/G09/Molecules/VDZ/H3CSH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Molecules/VDZ/H3CSH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Molecules/VDZ/HCN.inp b/G09/Molecules/VDZ/HCN.inp new file mode 100644 index 0000000..c52fd4a --- /dev/null +++ b/G09/Molecules/VDZ/HCN.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/G09/Molecules/VDZ/HCN.out b/G09/Molecules/VDZ/HCN.out new file mode 100644 index 0000000..975c26b --- /dev/null +++ b/G09/Molecules/VDZ/HCN.out @@ -0,0 +1,1453 @@ + Entering Gaussian System, Link 0=g09 + Input=HCN.inp + Output=HCN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39916.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39917. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:58:24 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + N 1 AB + X 1 1. 2 90. + H 1 AH 3 90. 2 180. 0 + Variables: + AB 1.15174 + AH 1.06659 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 14 1 + AtmWgt= 12.0000000 14.0030740 1.0078250 + NucSpn= 0 2 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.4037610 2.7928460 + AtZNuc= 6.0000000 7.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.151742 + 3 1 0 0.000000 0.000000 -1.066588 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 N 1.151742 0.000000 + 3 H 1.066588 2.218330 0.000000 + Stoichiometry CHN + Framework group C*V[C*(HCN)] + Deg. of freedom 2 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.499686 + 2 7 0 0.000000 0.000000 0.652056 + 3 1 0 0.000000 0.000000 -1.566274 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070 + Leave Link 202 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 49 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -0.944269888159 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -0.944269888159 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -0.944269888159 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -0.944269888159 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -0.944269888159 + 0.5500000000D+00 0.1000000000D+01 + Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.232206897508 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.232206897508 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.232206897508 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.232206897508 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.232206897508 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.232206897508 + 0.8170000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -2.959828953603 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.959828953603 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.959828953603 + 0.7270000000D+00 0.1000000000D+01 + There are 19 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 17 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 33 basis functions, 73 primitive gaussians, 35 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.9439169600 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 33 RedAO= T EigKep= 1.53D-02 NBF= 17 2 7 7 + NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 + Leave Link 302 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.9198778393254 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1021694. + IVT= 22756 IEndB= 22756 NGot= 33554432 MDV= 33441628 + LenX= 33441628 LenY= 33439962 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.8270905732821 + DIIS: error= 4.05D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.8270905732821 IErMin= 1 ErrMin= 4.05D-02 + ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-02 BMatP= 7.15D-02 + IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.617 Goal= None Shift= 0.000 + GapD= 0.617 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.17D-03 MaxDP=7.65D-02 OVMax= 1.06D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.8708595791217 Delta-E= -0.043769005840 Rises=F Damp=F + DIIS: error= 2.06D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.8708595791217 IErMin= 2 ErrMin= 2.06D-02 + ErrMax= 2.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 7.15D-02 + IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 + Coeff-Com: 0.255D+00 0.745D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.203D+00 0.797D+00 + Gap= 0.685 Goal= None Shift= 0.000 + RMSDP=3.31D-03 MaxDP=3.22D-02 DE=-4.38D-02 OVMax= 5.19D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -92.8804628744993 Delta-E= -0.009603295378 Rises=F Damp=F + DIIS: error= 8.92D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.8804628744993 IErMin= 3 ErrMin= 8.92D-03 + ErrMax= 8.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 1.48D-02 + IDIUse=3 WtCom= 9.11D-01 WtEn= 8.92D-02 + Coeff-Com: -0.368D-02 0.310D+00 0.694D+00 + Coeff-En: 0.000D+00 0.869D-01 0.913D+00 + Coeff: -0.335D-02 0.290D+00 0.713D+00 + Gap= 0.675 Goal= None Shift= 0.000 + RMSDP=1.13D-03 MaxDP=1.29D-02 DE=-9.60D-03 OVMax= 2.15D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.8833055832509 Delta-E= -0.002842708752 Rises=F Damp=F + DIIS: error= 1.59D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.8833055832509 IErMin= 4 ErrMin= 1.59D-03 + ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 3.36D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 + Coeff-Com: -0.113D-01 0.427D-02 0.156D+00 0.851D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.111D-01 0.420D-02 0.154D+00 0.853D+00 + Gap= 0.673 Goal= None Shift= 0.000 + RMSDP=2.58D-04 MaxDP=1.95D-03 DE=-2.84D-03 OVMax= 2.66D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -92.8833922144910 Delta-E= -0.000086631240 Rises=F Damp=F + DIIS: error= 3.00D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.8833922144910 IErMin= 5 ErrMin= 3.00D-04 + ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 9.26D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 + Coeff-Com: 0.286D-02-0.134D-01-0.614D-01-0.205D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.285D-02-0.134D-01-0.612D-01-0.204D+00 0.128D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=1.03D-04 MaxDP=8.96D-04 DE=-8.66D-05 OVMax= 7.99D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -92.8833943246618 Delta-E= -0.000002110171 Rises=F Damp=F + DIIS: error= 3.44D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.8833943246618 IErMin= 6 ErrMin= 3.44D-05 + ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 1.15D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.453D-03 0.227D-02 0.113D-01 0.288D-01-0.252D+00 0.121D+01 + Coeff: -0.453D-03 0.227D-02 0.113D-01 0.288D-01-0.252D+00 0.121D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=1.20D-04 DE=-2.11D-06 OVMax= 8.54D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -92.8833943522157 Delta-E= -0.000000027554 Rises=F Damp=F + DIIS: error= 5.47D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.8833943522157 IErMin= 7 ErrMin= 5.47D-06 + ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-10 BMatP= 1.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.648D-04-0.293D-03-0.143D-02-0.449D-02 0.417D-01-0.351D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.648D-04-0.293D-03-0.143D-02-0.449D-02 0.417D-01-0.351D+00 + Coeff: 0.132D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=1.38D-06 MaxDP=1.45D-05 DE=-2.76D-08 OVMax= 1.55D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -92.8833943534437 Delta-E= -0.000000001228 Rises=F Damp=F + DIIS: error= 1.28D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.8833943534437 IErMin= 8 ErrMin= 1.28D-06 + ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 8.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.850D-05 0.140D-04 0.174D-03 0.432D-03-0.608D-02 0.911D-01 + Coeff-Com: -0.509D+00 0.142D+01 + Coeff: -0.850D-05 0.140D-04 0.174D-03 0.432D-03-0.608D-02 0.911D-01 + Coeff: -0.509D+00 0.142D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=3.92D-07 MaxDP=3.82D-06 DE=-1.23D-09 OVMax= 4.16D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -92.8833943534927 Delta-E= -0.000000000049 Rises=F Damp=F + DIIS: error= 6.19D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.8833943534927 IErMin= 9 ErrMin= 6.19D-08 + ErrMax= 6.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 3.33D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-05 0.514D-06-0.240D-04-0.437D-04 0.100D-02-0.189D-01 + Coeff-Com: 0.113D+00-0.358D+00 0.126D+01 + Coeff: 0.135D-05 0.514D-06-0.240D-04-0.437D-04 0.100D-02-0.189D-01 + Coeff: 0.113D+00-0.358D+00 0.126D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=4.61D-08 MaxDP=4.53D-07 DE=-4.90D-11 OVMax= 3.27D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -92.8833943534927 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.11D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -92.8833943534927 IErMin=10 ErrMin= 9.11D-09 + ErrMax= 9.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-15 BMatP= 1.09D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-06-0.415D-06 0.213D-05 0.149D-05-0.123D-03 0.291D-02 + Coeff-Com: -0.184D-01 0.636D-01-0.313D+00 0.126D+01 + Coeff: -0.164D-06-0.415D-06 0.213D-05 0.149D-05-0.123D-03 0.291D-02 + Coeff: -0.184D-01 0.636D-01-0.313D+00 0.126D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=3.77D-09 MaxDP=4.39D-08 DE= 5.68D-14 OVMax= 3.11D-08 + + SCF Done: E(ROHF) = -92.8833943535 A.U. after 10 cycles + NFock= 10 Conv=0.38D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.267901561722D+01 PE=-2.653195264847D+02 EE= 5.581319955394D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:58:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.09D-04 + Largest core mixing into a valence orbital is 4.04D-05 + Largest valence mixing into a core orbital is 1.09D-04 + Largest core mixing into a valence orbital is 4.04D-05 + Range of M.O.s used for correlation: 3 33 + NBasis= 33 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 31 NOA= 5 NOB= 5 NVA= 26 NVB= 26 + Singles contribution to E2= -0.2579353024D-16 + Leave Link 801 at Mon Mar 25 23:58:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33363819 + LASXX= 17016 LTotXX= 17016 LenRXX= 17016 + LTotAB= 19855 MaxLAS= 97650 LenRXY= 97650 + NonZer= 104625 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 835562 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33363819 + LASXX= 17016 LTotXX= 17016 LenRXX= 97650 + LTotAB= 13908 MaxLAS= 97650 LenRXY= 13908 + NonZer= 104625 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 832454 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1405093316D-01 E2= -0.3632423032D-01 + alpha-beta T2 = 0.8080673814D-01 E2= -0.2112018414D+00 + beta-beta T2 = 0.1405093316D-01 E2= -0.3632423032D-01 + ANorm= 0.1053047295D+01 + E2 = -0.2838503020D+00 EUMP2 = -0.93167244655491D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.92883394353D+02 E(PMP2)= -0.93167244655D+02 + Leave Link 804 at Mon Mar 25 23:58:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=981222. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.85450307D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.4345612D-02 conv= 1.00D-05. + RLE energy= -0.2778692790 + E3= -0.24352686D-02 EROMP3= -0.93169679924D+02 + E4(SDQ)= -0.68902032D-02 ROMP4(SDQ)= -0.93176570127D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27774054 E(Corr)= -93.161134893 + NORM(A)= 0.10503889D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.5761692D-01 conv= 1.00D-05. + RLE energy= -0.2783123281 + DE(Corr)= -0.27994350 E(CORR)= -93.163337851 Delta=-2.20D-03 + NORM(A)= 0.10503358D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.9620269D-01 conv= 1.00D-05. + RLE energy= -0.2871334383 + DE(Corr)= -0.28204525 E(CORR)= -93.165439601 Delta=-2.10D-03 + NORM(A)= 0.10550112D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3317117D-01 conv= 1.00D-05. + RLE energy= -0.2941440409 + DE(Corr)= -0.28793728 E(CORR)= -93.171331633 Delta=-5.89D-03 + NORM(A)= 0.10618395D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7306870D-02 conv= 1.00D-05. + RLE energy= -0.2923979781 + DE(Corr)= -0.29415393 E(CORR)= -93.177548286 Delta=-6.22D-03 + NORM(A)= 0.10601390D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6111568D-02 conv= 1.00D-05. + RLE energy= -0.2929519250 + DE(Corr)= -0.29238063 E(CORR)= -93.175774988 Delta= 1.77D-03 + NORM(A)= 0.10607901D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0761581D-03 conv= 1.00D-05. + RLE energy= -0.2929472211 + DE(Corr)= -0.29295515 E(CORR)= -93.176349503 Delta=-5.75D-04 + NORM(A)= 0.10607912D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6624157D-04 conv= 1.00D-05. + RLE energy= -0.2929557993 + DE(Corr)= -0.29295670 E(CORR)= -93.176351057 Delta=-1.55D-06 + NORM(A)= 0.10607941D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.7244901D-05 conv= 1.00D-05. + RLE energy= -0.2929548690 + DE(Corr)= -0.29295450 E(CORR)= -93.176348857 Delta= 2.20D-06 + NORM(A)= 0.10607937D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1104379D-05 conv= 1.00D-05. + RLE energy= -0.2929549033 + DE(Corr)= -0.29295486 E(CORR)= -93.176349217 Delta=-3.59D-07 + NORM(A)= 0.10607938D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.0457246D-06 conv= 1.00D-05. + RLE energy= -0.2929549482 + DE(Corr)= -0.29295491 E(CORR)= -93.176349267 Delta=-5.00D-08 + NORM(A)= 0.10607938D+01 + CI/CC converged in 11 iterations to DelEn=-5.00D-08 Conv= 1.00D-07 ErrA1= 8.05D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 6 6 10 10 -0.101355D+00 + ABAB 7 7 9 9 -0.101355D+00 + Largest amplitude= 1.01D-01 + Time for triples= 12.39 seconds. + T4(CCSD)= -0.12493249D-01 + T5(CCSD)= 0.67489801D-03 + CCSD(T)= -0.93188167617D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 15.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -15.60307 -11.29776 -1.23668 -0.80737 -0.57732 + Alpha occ. eigenvalues -- -0.49243 -0.49243 + Alpha virt. eigenvalues -- 0.18138 0.18978 0.18978 0.34318 0.67129 + Alpha virt. eigenvalues -- 0.67129 0.74660 0.87440 0.93259 1.05108 + Alpha virt. eigenvalues -- 1.05108 1.30410 1.32960 1.32960 1.33060 + Alpha virt. eigenvalues -- 1.33060 1.68704 2.00565 2.00565 2.18817 + Alpha virt. eigenvalues -- 2.18817 2.39249 2.89471 2.89471 3.17573 + Alpha virt. eigenvalues -- 3.43586 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.60307 -11.29776 -1.23668 -0.80737 -0.57732 + 1 1 C 1S 0.00016 0.99710 -0.14547 -0.12341 0.05768 + 2 2S -0.00059 0.01804 0.27570 0.25507 -0.12994 + 3 3S 0.00234 -0.00116 0.13326 0.23491 0.02272 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00068 -0.00066 0.21157 -0.32505 -0.26175 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00403 0.00297 -0.00426 -0.08683 0.04713 + 10 6D 0 -0.00157 0.00333 0.02510 0.00776 0.01127 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 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Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 N 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.013939 0.000000 + 2 N -0.149410 0.000000 + 3 H 0.135472 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.149410 0.000000 + 2 N -0.149410 0.000000 + Electronic spatial extent (au): = 49.2070 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -3.1414 Tot= 3.1414 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.7142 YY= -11.7142 ZZ= -9.4822 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7440 YY= -0.7440 ZZ= 1.4880 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -7.3871 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2220 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.2220 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.1508 YYYY= -11.1508 ZZZZ= -34.1002 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.7169 XXZZ= -8.7086 YYZZ= -8.7086 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.394391696004D+01 E-N=-2.653195264496D+02 KE= 9.267901561722D+01 + Symmetry A1 KE= 8.730403922720D+01 + Symmetry A2 KE= 9.458904349830D-52 + Symmetry B1 KE= 2.687488195009D+00 + Symmetry B2 KE= 2.687488195009D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.603067 22.132262 + 2 O -11.297761 16.022421 + 3 O -1.236677 2.258124 + 4 O -0.807365 1.280815 + 5 O -0.577317 1.958398 + 6 O -0.492434 1.343744 + 7 O -0.492434 1.343744 + 8 V 0.181383 0.672607 + 9 V 0.189782 1.295802 + 10 V 0.189782 1.295802 + 11 V 0.343185 1.029544 + 12 V 0.671286 1.964216 + 13 V 0.671286 1.964216 + 14 V 0.746604 1.768888 + 15 V 0.874401 1.803576 + 16 V 0.932589 2.043602 + 17 V 1.051079 2.781572 + 18 V 1.051079 2.781572 + 19 V 1.304105 3.553804 + 20 V 1.329601 2.070401 + 21 V 1.329601 2.070401 + 22 V 1.330601 1.915010 + 23 V 1.330601 1.915010 + 24 V 1.687045 3.000374 + 25 V 2.005648 2.820718 + 26 V 2.005648 2.820718 + 27 V 2.188167 2.959404 + 28 V 2.188167 2.959404 + 29 V 2.392491 3.917291 + 30 V 2.894713 3.804969 + 31 V 2.894713 3.804969 + 32 V 3.175727 5.036042 + 33 V 3.435863 5.766018 + Total kinetic energy from orbitals= 9.267901561722D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1N1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\N,1,1.15174191\X,1 + ,1.,2,90.\H,1,1.06658792,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\Stat + e=1-SG\HF=-92.8833944\MP2=-93.1672447\MP3=-93.1696799\PUHF=-92.8833944 + \PMP2-0=-93.1672447\MP4SDQ=-93.1765701\CCSD=-93.1763493\CCSD(T)=-93.18 + 81676\RMSD=3.773e-09\PG=C*V [C*(H1C1N1)]\\@ + + + IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE + ON A SUBJECT UNTIL HE WRITES UPON IT. + + -- CICERO + Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:59:08 2019. diff --git a/G09/Molecules/VDZ/HCN.xyz b/G09/Molecules/VDZ/HCN.xyz new file mode 100644 index 0000000..8517cd0 --- /dev/null +++ b/G09/Molecules/VDZ/HCN.xyz @@ -0,0 +1,8 @@ +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/G09/Molecules/VDZ/HCO.inp b/G09/Molecules/VDZ/HCO.inp new file mode 100644 index 0000000..04d0104 --- /dev/null +++ b/G09/Molecules/VDZ/HCO.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/G09/Molecules/VDZ/HCO.out b/G09/Molecules/VDZ/HCO.out new file mode 100644 index 0000000..f4d6c8e --- /dev/null +++ b/G09/Molecules/VDZ/HCO.out @@ -0,0 +1,1535 @@ + Entering Gaussian System, Link 0=g09 + Input=HCO.inp + Output=HCO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39918.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39919. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:59:08 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + O 1 CO + H 1 CH 2 HCO + Variables: + CO 1.17621 + CH 1.1286 + HCO 124.03532 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 + NucSpn= 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.176211 + 3 1 0 0.935259 0.000000 -0.631679 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.176211 0.000000 + 3 H 1.128595 2.035479 0.000000 + Stoichiometry CHO(2) + Framework group CS[SG(CHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.062351 0.585200 0.000000 + 2 8 0 0.062351 -0.591010 0.000000 + 3 1 0 -0.872908 1.216880 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252 + Leave Link 202 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 49 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.117825528522 1.105868501355 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.117825528522 1.105868501355 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.117825528522 1.105868501355 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.117825528522 -1.116847539523 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.117825528522 -1.116847539523 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.117825528522 -1.116847539523 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.117825528522 -1.116847539523 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.117825528522 -1.116847539523 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.117825528522 -1.116847539523 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 -1.649557399306 2.299569308049 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 -1.649557399306 2.299569308049 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 -1.649557399306 2.299569308049 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of A' symmetry. + There are 9 symmetry adapted cartesian basis functions of A" symmetry. + There are 24 symmetry adapted basis functions of A' symmetry. + There are 9 symmetry adapted basis functions of A" symmetry. + 33 basis functions, 73 primitive gaussians, 35 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 26.4883024281 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 33 RedAO= T EigKep= 2.92D-02 NBF= 24 9 + NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 24 9 + Leave Link 302 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.252127979507 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') + The electronic state of the initial guess is 2-A'. + Leave Link 401 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1029517. + IVT= 22718 IEndB= 22718 NGot= 33554432 MDV= 33363922 + LenX= 33363922 LenY= 33362256 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.215262820041 + DIIS: error= 3.68D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.215262820041 IErMin= 1 ErrMin= 3.68D-02 + ErrMax= 3.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-02 BMatP= 6.71D-02 + IDIUse=3 WtCom= 6.32D-01 WtEn= 3.68D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.261 Goal= None Shift= 0.000 + GapD= 0.261 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.33D-03 MaxDP=8.40D-02 OVMax= 7.57D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -113.233144041199 Delta-E= -0.017881221158 Rises=F Damp=T + DIIS: error= 1.42D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.233144041199 IErMin= 2 ErrMin= 1.42D-02 + ErrMax= 1.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 6.71D-02 + IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01 + Coeff-Com: -0.428D+00 0.143D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.367D+00 0.137D+01 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=4.29D-03 MaxDP=5.19D-02 DE=-1.79D-02 OVMax= 6.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.249996705604 Delta-E= -0.016852664405 Rises=F Damp=F + DIIS: error= 9.14D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.249996705604 IErMin= 3 ErrMin= 9.14D-03 + ErrMax= 9.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-03 BMatP= 1.27D-02 + IDIUse=3 WtCom= 9.09D-01 WtEn= 9.14D-02 + Coeff-Com: -0.333D+00 0.630D+00 0.703D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.302D+00 0.572D+00 0.730D+00 + Gap= 0.224 Goal= None Shift= 0.000 + RMSDP=2.01D-03 MaxDP=2.35D-02 DE=-1.69D-02 OVMax= 2.61D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.253107677686 Delta-E= -0.003110972081 Rises=F Damp=F + DIIS: error= 9.23D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.253107677686 IErMin= 4 ErrMin= 9.23D-04 + ErrMax= 9.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-05 BMatP= 4.24D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.23D-03 + Coeff-Com: -0.539D-01 0.878D-01 0.806D-01 0.885D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.534D-01 0.870D-01 0.799D-01 0.886D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=7.80D-04 MaxDP=1.01D-02 DE=-3.11D-03 OVMax= 1.01D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -113.253338310199 Delta-E= -0.000230632513 Rises=F Damp=F + DIIS: error= 1.31D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.253338310199 IErMin= 4 ErrMin= 9.23D-04 + ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 7.48D-05 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 + Coeff-Com: 0.246D-01-0.384D-01-0.177D+00 0.520D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.243D-01-0.379D-01-0.175D+00 0.513D-01 0.114D+01 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=3.42D-04 MaxDP=3.41D-03 DE=-2.31D-04 OVMax= 4.17D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -113.253462317950 Delta-E= -0.000124007752 Rises=F Damp=F + DIIS: error= 6.18D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.253462317950 IErMin= 6 ErrMin= 6.18D-04 + ErrMax= 6.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.48D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03 + Coeff-Com: 0.101D-02 0.131D-03-0.352D-01 0.630D-01-0.187D+00 0.116D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.100D-02 0.130D-03-0.349D-01 0.626D-01-0.186D+00 0.116D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.69D-04 MaxDP=2.27D-03 DE=-1.24D-04 OVMax= 1.94D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -113.253499620895 Delta-E= -0.000037302945 Rises=F Damp=F + DIIS: error= 4.23D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.253499620895 IErMin= 7 ErrMin= 4.23D-04 + ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 1.05D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03 + Coeff-Com: 0.274D-02-0.436D-02-0.129D-01-0.342D-02 0.265D-01-0.109D+01 + Coeff-Com: 0.208D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.273D-02-0.435D-02-0.128D-01-0.340D-02 0.264D-01-0.108D+01 + Coeff: 0.208D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.16D-04 MaxDP=3.04D-03 DE=-3.73D-05 OVMax= 2.84D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -113.253523667092 Delta-E= -0.000024046197 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.253523667092 IErMin= 8 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 3.79D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 + Coeff-Com: 0.116D-02-0.218D-02-0.180D-02-0.231D-02 0.111D+00 0.345D+00 + Coeff-Com: -0.124D+01 0.179D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.116D-02-0.218D-02-0.180D-02-0.231D-02 0.110D+00 0.345D+00 + Coeff: -0.124D+01 0.179D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=7.02D-05 MaxDP=1.11D-03 DE=-2.40D-05 OVMax= 1.20D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -113.253525857920 Delta-E= -0.000002190829 Rises=F Damp=F + DIIS: error= 1.83D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.253525857920 IErMin= 9 ErrMin= 1.83D-05 + ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.90D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.399D-03 0.588D-03 0.234D-02 0.819D-03-0.329D-01 0.206D-01 + Coeff-Com: 0.118D+00-0.482D+00 0.137D+01 + Coeff: -0.399D-03 0.588D-03 0.234D-02 0.819D-03-0.329D-01 0.206D-01 + Coeff: 0.118D+00-0.482D+00 0.137D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.29D-05 MaxDP=1.75D-04 DE=-2.19D-06 OVMax= 2.32D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -113.253525916057 Delta-E= -0.000000058137 Rises=F Damp=F + DIIS: error= 3.62D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.253525916057 IErMin=10 ErrMin= 3.62D-06 + ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 1.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-05 0.121D-04-0.999D-04-0.818D-03-0.274D-02-0.167D-01 + Coeff-Com: 0.548D-01-0.460D-01-0.137D+00 0.115D+01 + Coeff: 0.577D-05 0.121D-04-0.999D-04-0.818D-03-0.274D-02-0.167D-01 + Coeff: 0.548D-01-0.460D-01-0.137D+00 0.115D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=1.52D-05 DE=-5.81D-08 OVMax= 1.57D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -113.253525916922 Delta-E= -0.000000000864 Rises=F Damp=F + DIIS: error= 8.02D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -113.253525916922 IErMin=11 ErrMin= 8.02D-07 + ErrMax= 8.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 5.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-04 0.181D-04 0.136D-03-0.134D-04 0.910D-03 0.121D-02 + Coeff-Com: -0.111D-01 0.216D-01-0.180D-01-0.248D+00 0.125D+01 + Coeff: -0.122D-04 0.181D-04 0.136D-03-0.134D-04 0.910D-03 0.121D-02 + Coeff: -0.111D-01 0.216D-01-0.180D-01-0.248D+00 0.125D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=2.57D-06 DE=-8.64D-10 OVMax= 3.48D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -113.253525916950 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 4.14D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -113.253525916950 IErMin=12 ErrMin= 4.14D-07 + ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-12 BMatP= 3.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.471D-06 0.400D-06 0.100D-05-0.300D-04-0.154D-03-0.641D-04 + Coeff-Com: 0.265D-02-0.518D-02 0.100D-01 0.149D-01-0.290D+00 0.127D+01 + Coeff: -0.471D-06 0.400D-06 0.100D-05-0.300D-04-0.154D-03-0.641D-04 + Coeff: 0.265D-02-0.518D-02 0.100D-01 0.149D-01-0.290D+00 0.127D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.80D-07 MaxDP=3.92D-06 DE=-2.86D-11 OVMax= 3.38D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -113.253525916977 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 2.61D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -113.253525916977 IErMin=13 ErrMin= 2.61D-08 + ErrMax= 2.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-14 BMatP= 7.40D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.876D-06-0.158D-05-0.176D-05-0.121D-05 0.264D-04-0.152D-03 + Coeff-Com: -0.206D-03 0.700D-03-0.182D-02 0.453D-02 0.241D-01-0.308D+00 + Coeff-Com: 0.128D+01 + Coeff: 0.876D-06-0.158D-05-0.176D-05-0.121D-05 0.264D-04-0.152D-03 + Coeff: -0.206D-03 0.700D-03-0.182D-02 0.453D-02 0.241D-01-0.308D+00 + Coeff: 0.128D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.17D-08 MaxDP=1.13D-07 DE=-2.69D-11 OVMax= 1.29D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -113.253525916977 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.44D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=13 EnMin= -113.253525916977 IErMin=14 ErrMin= 1.44D-08 + ErrMax= 1.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-15 BMatP= 3.27D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.848D-07 0.936D-07 0.139D-05 0.193D-05 0.192D-05-0.122D-05 + Coeff-Com: 0.105D-04 0.176D-05-0.189D-04-0.110D-02 0.682D-02 0.206D-02 + Coeff-Com: -0.176D+00 0.117D+01 + Coeff: -0.848D-07 0.936D-07 0.139D-05 0.193D-05 0.192D-05-0.122D-05 + Coeff: 0.105D-04 0.176D-05-0.189D-04-0.110D-02 0.682D-02 0.206D-02 + Coeff: -0.176D+00 0.117D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=8.97D-09 MaxDP=9.76D-08 DE= 5.68D-14 OVMax= 9.21D-08 + + SCF Done: E(ROHF) = -113.253525917 A.U. after 14 cycles + NFock= 14 Conv=0.90D-08 -V/T= 2.0013 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.131060699424D+02 PE=-3.200885248379D+02 EE= 6.724062655046D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Largest valence mixing into a core orbital is 1.23D-04 + Largest core mixing into a valence orbital is 4.51D-05 + Range of M.O.s used for correlation: 3 33 + NBasis= 33 NAE= 8 NBE= 7 NFC= 2 NFV= 0 + NROrb= 31 NOA= 6 NOB= 5 NVA= 25 NVB= 26 + Singles contribution to E2= -0.3100377967D-02 + Leave Link 801 at Mon Mar 25 23:59:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 6 LenV= 33364571 + LASXX= 38507 LTotXX= 38507 LenRXX= 38507 + LTotAB= 44758 MaxLAS= 117180 LenRXY= 117180 + NonZer= 125550 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 876583 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33364571 + LASXX= 32953 LTotXX= 32953 LenRXX= 97650 + LTotAB= 24543 MaxLAS= 97650 LenRXY= 24543 + NonZer= 104625 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 843089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1152309347D-01 E2= -0.3940194589D-01 + alpha-beta T2 = 0.6974058216D-01 E2= -0.2196479340D+00 + beta-beta T2 = 0.1375846278D-01 E2= -0.3983840307D-01 + ANorm= 0.1047304257D+01 + E2 = -0.3019886609D+00 EUMP2 = -0.11355551457789D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.11325352592D+03 E(PMP2)= -0.11355551458D+03 + Leave Link 804 at Mon Mar 25 23:59:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=989067. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + MP4(R+Q)= 0.49523886D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.8895534D-02 conv= 1.00D-05. + RLE energy= -0.2974804871 + E3= -0.42354590D-03 EROMP3= -0.11355593812D+03 + E4(SDQ)= -0.10601514D-01 ROMP4(SDQ)= -0.11356653964D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29740995 E(Corr)= -113.55093587 + NORM(A)= 0.10454692D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.8791825D-01 conv= 1.00D-05. + RLE energy= -0.2974693123 + DE(Corr)= -0.29697341 E(CORR)= -113.55049933 Delta= 4.37D-04 + NORM(A)= 0.10453996D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.2161880D-01 conv= 1.00D-05. + RLE energy= -0.3027972474 + DE(Corr)= -0.29922798 E(CORR)= -113.55275389 Delta=-2.25D-03 + NORM(A)= 0.10483524D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.2983723D-01 conv= 1.00D-05. + RLE energy= -0.3194768741 + DE(Corr)= -0.30260555 E(CORR)= -113.55613147 Delta=-3.38D-03 + NORM(A)= 0.10752401D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.3897109D-01 conv= 1.00D-05. + RLE energy= -0.3110293106 + DE(Corr)= -0.32052732 E(CORR)= -113.57405324 Delta=-1.79D-02 + NORM(A)= 0.10587470D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.4432779D-02 conv= 1.00D-05. + RLE energy= -0.3117873222 + DE(Corr)= -0.31080185 E(CORR)= -113.56432777 Delta= 9.73D-03 + NORM(A)= 0.10605767D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.6993872D-03 conv= 1.00D-05. + RLE energy= -0.3117687253 + DE(Corr)= -0.31178832 E(CORR)= -113.56531424 Delta=-9.86D-04 + NORM(A)= 0.10606912D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.8690132D-03 conv= 1.00D-05. + RLE energy= -0.3117814278 + DE(Corr)= -0.31179470 E(CORR)= -113.56532062 Delta=-6.38D-06 + NORM(A)= 0.10606885D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 8.1982803D-04 conv= 1.00D-05. + RLE energy= -0.3117818551 + DE(Corr)= -0.31177517 E(CORR)= -113.56530109 Delta= 1.95D-05 + NORM(A)= 0.10607027D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.5907151D-04 conv= 1.00D-05. + RLE energy= -0.3117810501 + DE(Corr)= -0.31178259 E(CORR)= -113.56530851 Delta=-7.42D-06 + NORM(A)= 0.10606970D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.0895113D-04 conv= 1.00D-05. + RLE energy= -0.3117808711 + DE(Corr)= -0.31178046 E(CORR)= -113.56530638 Delta= 2.13D-06 + NORM(A)= 0.10606981D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 5.5256093D-05 conv= 1.00D-05. + RLE energy= -0.3117819715 + DE(Corr)= -0.31178170 E(CORR)= -113.56530762 Delta=-1.24D-06 + NORM(A)= 0.10606987D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.7219677D-05 conv= 1.00D-05. + RLE energy= -0.3117817131 + DE(Corr)= -0.31178147 E(CORR)= -113.56530739 Delta= 2.28D-07 + NORM(A)= 0.10606996D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.3842051D-05 conv= 1.00D-05. + RLE energy= -0.3117818217 + DE(Corr)= -0.31178182 E(CORR)= -113.56530773 Delta=-3.45D-07 + NORM(A)= 0.10607000D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 6.5523708D-06 conv= 1.00D-05. + RLE energy= -0.3117818789 + DE(Corr)= -0.31178184 E(CORR)= -113.56530776 Delta=-2.49D-08 + NORM(A)= 0.10607002D+01 + CI/CC converged in 15 iterations to DelEn=-2.49D-08 Conv= 1.00D-07 ErrA1= 6.55D-06 Conv= 1.00D-05 + Largest amplitude= 9.87D-02 + Time for triples= 4.85 seconds. + T4(CCSD)= -0.12368822D-01 + T5(CCSD)= 0.17254231D-02 + CCSD(T)= -0.11357595116D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:59:28 2019, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A') (A") (A') (A') + The electronic state is 2-A'. + Alpha occ. eigenvalues -- -20.61659 -11.36113 -1.45801 -0.85129 -0.70353 + Alpha occ. eigenvalues -- -0.63971 -0.57461 -0.37463 + Alpha virt. eigenvalues -- 0.12866 0.20341 0.36333 0.63082 0.66553 + Alpha virt. eigenvalues -- 0.69478 0.87768 0.95349 1.08006 1.20196 + Alpha virt. eigenvalues -- 1.24553 1.26847 1.32454 1.47412 1.73880 + Alpha virt. eigenvalues -- 1.83411 1.94180 1.96197 2.42861 2.58607 + Alpha virt. eigenvalues -- 2.98600 3.03347 3.42200 3.55612 3.84488 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.61659 -11.36113 -1.45801 -0.85129 -0.70353 + 1 1 C 1S 0.00010 0.99740 -0.10627 -0.14445 -0.00848 + 2 2S 0.00008 0.01655 0.21049 0.33262 0.04230 + 3 3S 0.00206 -0.00346 0.07897 0.21694 -0.07809 + 4 4PX -0.00006 -0.00115 -0.00426 -0.15017 0.19641 + 5 4PY 0.00019 -0.00147 -0.19807 0.07166 -0.33407 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00014 0.00086 0.00172 -0.04996 0.06359 + 8 5PY -0.00119 -0.00115 -0.01412 0.06642 -0.03485 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00022 -0.00093 -0.01667 -0.00581 -0.00512 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00058 -0.00081 -0.03797 0.00381 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4PX 0.00000 0.00000 0.72550 + 19 4PY 0.00000 0.00000 0.00000 0.61225 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.53546 + 21 5PX 0.00000 0.00000 0.25929 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.16899 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18265 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00016 -0.00064 -0.00037 -0.00056 0.00000 + 30 2S 0.00075 0.00571 -0.00286 -0.00286 0.00000 + 31 3PX 0.00000 -0.00003 0.00001 -0.00002 0.00000 + 32 3PY 0.00002 0.00000 0.00001 0.00010 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 21 22 23 24 25 + 21 5PX 0.37830 + 22 5PY 0.00000 0.19120 + 23 5PZ 0.00000 0.00000 0.24795 + 24 6D 0 0.00000 0.00000 0.00000 0.00051 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00638 -0.00379 0.00000 -0.00001 0.00000 + 30 2S -0.01309 -0.00669 0.00000 -0.00002 0.00000 + 31 3PX 0.00004 -0.00019 0.00000 0.00000 0.00000 + 32 3PY -0.00010 0.00065 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00024 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00185 + 27 6D+2 0.00000 0.00168 + 28 6D-2 0.00000 0.00000 0.00133 + 29 3 H 1S 0.00000 -0.00001 0.00007 0.37000 + 30 2S 0.00000 -0.00004 0.00001 0.09280 0.07174 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00208 + 32 3PY 0.00000 0.00095 + 33 3PZ 0.00000 0.00000 0.00015 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99878 0.99950 0.99928 0.00022 + 2 2S 0.73975 0.39899 0.34075 0.05824 + 3 3S 0.58595 0.36121 0.22474 0.13647 + 4 4PX 0.63488 0.44509 0.18979 0.25530 + 5 4PY 0.74999 0.40807 0.34192 0.06616 + 6 4PZ 0.35830 0.17915 0.17915 0.00000 + 7 5PX 0.31475 0.23376 0.08098 0.15278 + 8 5PY 0.13533 0.07983 0.05550 0.02433 + 9 5PZ 0.21657 0.10829 0.10829 0.00000 + 10 6D 0 0.00608 0.00335 0.00273 0.00061 + 11 6D+1 0.00008 0.00004 0.00004 0.00000 + 12 6D-1 0.03991 0.01996 0.01996 0.00000 + 13 6D+2 0.02651 0.01325 0.01326 -0.00001 + 14 6D-2 0.06220 0.04044 0.02176 0.01868 + 15 2 O 1S 1.99899 0.99950 0.99949 0.00001 + 16 2S 0.86430 0.43275 0.43155 0.00121 + 17 3S 0.89800 0.44838 0.44962 -0.00124 + 18 4PX 1.02222 0.57770 0.44453 0.13317 + 19 4PY 0.94544 0.47732 0.46812 0.00920 + 20 4PZ 0.79475 0.39737 0.39737 0.00000 + 21 5PX 0.64843 0.34968 0.29875 0.05093 + 22 5PY 0.44184 0.21845 0.22338 -0.00493 + 23 5PZ 0.58092 0.29046 0.29046 0.00000 + 24 6D 0 0.00243 0.00122 0.00121 0.00001 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00733 0.00367 0.00367 0.00000 + 27 6D+2 0.00791 0.00395 0.00396 0.00000 + 28 6D-2 0.00571 0.00301 0.00270 0.00031 + 29 3 H 1S 0.71933 0.39999 0.31934 0.08065 + 30 2S 0.16385 0.09004 0.07381 0.01623 + 31 3PX 0.01859 0.00958 0.00901 0.00058 + 32 3PY 0.00876 0.00493 0.00383 0.00110 + 33 3PZ 0.00213 0.00107 0.00107 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.933399 0.623304 0.312384 + 2 O 0.623304 7.625184 -0.030235 + 3 H 0.312384 -0.030235 0.630511 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.934238 -0.143411 -0.078052 + 2 O -0.143411 0.339398 -0.007323 + 3 H -0.078052 -0.007323 0.183936 + Mulliken charges and spin densities: + 1 2 + 1 C 0.130914 0.712775 + 2 O -0.218253 0.188664 + 3 H 0.087339 0.098561 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.218253 0.811336 + 2 O -0.218253 0.188664 + Electronic spatial extent (au): = 50.1414 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.8754 Y= 1.9327 Z= 0.0000 Tot= 2.1217 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.1465 YY= -11.2112 ZZ= -10.7590 + XY= -0.9619 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1076 YY= -0.1723 ZZ= 0.2799 + XY= -0.9619 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -1.1125 YYY= -1.7396 ZZZ= 0.0000 XYY= -1.5288 + XXY= -0.4635 XXZ= 0.0000 XZZ= -0.1183 YZZ= -0.7225 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -13.6203 YYYY= -37.7737 ZZZZ= -8.8837 XXXY= 1.0907 + XXXZ= 0.0000 YYYX= 0.3355 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.1657 XXZZ= -3.8863 YYZZ= -7.7238 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6976 + N-N= 2.648830242808D+01 E-N=-3.200885250085D+02 KE= 1.131060699424D+02 + Symmetry A' KE= 1.094061927242D+02 + Symmetry A" KE= 3.699877218225D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.616591 29.203545 + 2 O -11.361128 16.036120 + 3 O -1.458012 2.786709 + 4 O -0.851293 1.830194 + 5 O -0.703531 1.986848 + 6 O -0.639706 1.849939 + 7 O -0.574613 2.009614 + 8 O -0.374632 1.700132 + 9 V 0.128658 1.468463 + 10 V 0.203414 0.698988 + 11 V 0.363331 0.992642 + 12 V 0.630823 1.737816 + 13 V 0.665532 2.065216 + 14 V 0.694782 1.762526 + 15 V 0.877676 2.142792 + 16 V 0.953491 3.182460 + 17 V 1.080059 2.435149 + 18 V 1.201961 1.950972 + 19 V 1.245530 3.184610 + 20 V 1.268474 3.357486 + 21 V 1.324542 2.067558 + 22 V 1.474125 2.352267 + 23 V 1.738801 2.737074 + 24 V 1.834109 2.990351 + 25 V 1.941796 2.545781 + 26 V 1.961972 3.867538 + 27 V 2.428609 4.586401 + 28 V 2.586066 4.161207 + 29 V 2.986004 4.211269 + 30 V 3.033475 4.328210 + 31 V 3.422002 4.729417 + 32 V 3.556123 4.837868 + 33 V 3.844883 5.709290 + Total kinetic energy from orbitals= 1.148062021824D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.38165 429.04211 153.09289 143.11304 + 2 O(17) 0.02372 -14.37931 -5.13090 -4.79642 + 3 H(1) 0.05168 231.02005 82.43370 77.05999 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.473122 -0.113961 -0.359161 + 2 Atom 0.807861 -0.326839 -0.481022 + 3 Atom 0.027086 0.007677 -0.034763 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.430570 0.000000 0.000000 + 2 Atom 0.349791 0.000000 0.000000 + 3 Atom -0.033137 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3592 -48.196 -17.198 -16.076 0.0000 0.0000 1.0000 + 1 C(13) Bbb -0.3415 -45.830 -16.353 -15.287 -0.4673 0.8841 0.0000 + Bcc 0.7007 94.026 33.551 31.364 0.8841 0.4673 0.0000 + + Baa -0.4810 34.806 12.420 11.610 0.0000 0.0000 1.0000 + 2 O(17) Bbb -0.4260 30.825 10.999 10.282 -0.2727 0.9621 0.0000 + Bcc 0.9070 -65.632 -23.419 -21.892 0.9621 0.2727 0.0000 + + Baa -0.0348 -18.548 -6.618 -6.187 0.0000 0.0000 1.0000 + 3 H(1) Bbb -0.0171 -9.149 -3.265 -3.052 0.5996 0.8003 0.0000 + Bcc 0.0519 27.697 9.883 9.239 0.8003 -0.5996 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:59:28 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1O1(2)\LOOS\25-Mar-20 + 19\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\O,1,1.17621067\ + H,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2-A'\HF= + -113.2535259\MP2=-113.5555146\MP3=-113.5559381\PUHF=-113.2535259\PMP2- + 0=-113.5555146\MP4SDQ=-113.5665396\CCSD=-113.5653078\CCSD(T)=-113.5759 + 512\RMSD=8.970e-09\PG=CS [SG(C1H1O1)]\\@ + + + I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN + THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. + I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. + -- ALBERT EINSTEIN + Job cpu time: 0 days 0 hours 0 minutes 9.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:59:28 2019. diff --git a/G09/Molecules/VDZ/HCO.xyz b/G09/Molecules/VDZ/HCO.xyz new file mode 100644 index 0000000..d2b7124 --- /dev/null +++ b/G09/Molecules/VDZ/HCO.xyz @@ -0,0 +1,8 @@ +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/G09/Molecules/VDZ/HCl.inp b/G09/Molecules/VDZ/HCl.inp new file mode 100644 index 0000000..bbda653 --- /dev/null +++ b/G09/Molecules/VDZ/HCl.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/G09/Molecules/VDZ/HCl.out b/G09/Molecules/VDZ/HCl.out new file mode 100644 index 0000000..afdcb51 --- /dev/null +++ b/G09/Molecules/VDZ/HCl.out @@ -0,0 +1,1054 @@ + Entering Gaussian System, Link 0=g09 + Input=HCl.inp + Output=HCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39920.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39921. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:59:29 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + H 1 R + Variables: + R 1.28367 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 1 + AtmWgt= 34.9688527 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 2.7928460 + AtZNuc= 17.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.283673 + --------------------------------------------------------------------- + Stoichiometry ClH + Framework group C*V[C*(HCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.071315 + 2 1 0 0.000000 0.000000 -1.212358 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522 + Leave Link 202 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 55 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.134766159317 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.134766159317 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.134766159317 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.134766159317 + 0.6000000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.291024708397 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.291024708397 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.291024708397 + 0.7270000000D+00 0.1000000000D+01 + There are 13 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 5 symmetry adapted cartesian basis functions of B2 symmetry. + There are 12 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 5 symmetry adapted basis functions of B2 symmetry. + 23 basis functions, 78 primitive gaussians, 24 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 7.0080237444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 23 RedAO= T EigKep= 1.01D-01 NBF= 12 1 5 5 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5 + Leave Link 302 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -459.639854014877 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=902790. + IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451 + LenX= 33510451 LenY= 33509434 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -460.078333243988 + DIIS: error= 4.58D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.078333243988 IErMin= 1 ErrMin= 4.58D-02 + ErrMax= 4.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-02 BMatP= 3.93D-02 + IDIUse=3 WtCom= 5.42D-01 WtEn= 4.58D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.610 Goal= None Shift= 0.000 + GapD= 0.610 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.53D-03 MaxDP=3.29D-02 OVMax= 2.44D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -460.089140326478 Delta-E= -0.010807082490 Rises=F Damp=F + DIIS: error= 2.52D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.089140326478 IErMin= 2 ErrMin= 2.52D-03 + ErrMax= 2.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 3.93D-02 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 + Coeff-Com: -0.323D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.314D-01 0.103D+01 + Gap= 0.621 Goal= None Shift= 0.000 + RMSDP=8.73D-04 MaxDP=7.49D-03 DE=-1.08D-02 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -460.089394965952 Delta-E= -0.000254639474 Rises=F Damp=F + DIIS: error= 7.60D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.089394965952 IErMin= 3 ErrMin= 7.60D-04 + ErrMax= 7.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.65D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.60D-03 + Coeff-Com: -0.487D-02 0.156D+00 0.849D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.483D-02 0.155D+00 0.850D+00 + Gap= 0.617 Goal= None Shift= 0.000 + RMSDP=2.11D-04 MaxDP=1.96D-03 DE=-2.55D-04 OVMax= 2.18D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -460.089420372044 Delta-E= -0.000025406092 Rises=F Damp=F + DIIS: error= 2.21D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -460.089420372044 IErMin= 4 ErrMin= 2.21D-04 + ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 2.06D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 + Coeff-Com: 0.224D-02-0.961D-01-0.175D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.223D-02-0.958D-01-0.175D+00 0.127D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=6.85D-05 MaxDP=4.50D-04 DE=-2.54D-05 OVMax= 7.44D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -460.089423360582 Delta-E= -0.000002988538 Rises=F Damp=F + DIIS: error= 3.28D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.089423360582 IErMin= 5 ErrMin= 3.28D-05 + ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 1.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-03 0.148D-01 0.254D-01-0.263D+00 0.122D+01 + Coeff: -0.253D-03 0.148D-01 0.254D-01-0.263D+00 0.122D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=1.31D-05 MaxDP=8.06D-05 DE=-2.99D-06 OVMax= 1.55D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -460.089423418923 Delta-E= -0.000000058341 Rises=F Damp=F + DIIS: error= 6.17D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.089423418923 IErMin= 6 ErrMin= 6.17D-06 + ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-10 BMatP= 2.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.331D-04 0.182D-02 0.524D-02-0.241D-01-0.114D+00 0.113D+01 + Coeff: -0.331D-04 0.182D-02 0.524D-02-0.241D-01-0.114D+00 0.113D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=2.61D-06 MaxDP=1.65D-05 DE=-5.83D-08 OVMax= 2.38D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -460.089423420815 Delta-E= -0.000000001892 Rises=F Damp=F + DIIS: error= 7.78D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.089423420815 IErMin= 7 ErrMin= 7.78D-07 + ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 8.61D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.729D-05-0.512D-03-0.661D-03 0.908D-02-0.512D-01 0.404D-01 + Coeff-Com: 0.100D+01 + Coeff: 0.729D-05-0.512D-03-0.661D-03 0.908D-02-0.512D-01 0.404D-01 + Coeff: 0.100D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=3.74D-07 MaxDP=2.34D-06 DE=-1.89D-09 OVMax= 3.51D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -460.089423420852 Delta-E= -0.000000000037 Rises=F Damp=F + DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -460.089423420852 IErMin= 8 ErrMin= 1.35D-07 + ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 1.95D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.942D-06 0.826D-04 0.386D-04-0.155D-02 0.133D-01-0.281D-01 + Coeff-Com: -0.211D+00 0.123D+01 + Coeff: -0.942D-06 0.826D-04 0.386D-04-0.155D-02 0.133D-01-0.281D-01 + Coeff: -0.211D+00 0.123D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=4.59D-08 MaxDP=5.34D-07 DE=-3.71D-11 OVMax= 4.49D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -460.089423420853 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.73D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.089423420853 IErMin= 9 ErrMin= 1.73D-08 + ErrMax= 1.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-15 BMatP= 3.71D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-06-0.103D-04 0.368D-05 0.200D-03-0.220D-02 0.588D-02 + Coeff-Com: 0.302D-01-0.277D+00 0.124D+01 + Coeff: 0.120D-06-0.103D-04 0.368D-05 0.200D-03-0.220D-02 0.588D-02 + Coeff: 0.302D-01-0.277D+00 0.124D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=6.40D-09 MaxDP=5.13D-08 DE=-7.96D-13 OVMax= 6.05D-08 + + SCF Done: E(ROHF) = -460.089423421 A.U. after 9 cycles + NFock= 9 Conv=0.64D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.600745047357D+02 PE=-1.109891671946D+03 EE= 1.827197200450D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.81D-04 + Largest core mixing into a valence orbital is 1.42D-04 + Largest valence mixing into a core orbital is 2.81D-04 + Largest core mixing into a valence orbital is 1.42D-04 + Range of M.O.s used for correlation: 6 23 + NBasis= 23 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 + Singles contribution to E2= -0.6804843195D-16 + Leave Link 801 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33370499 + LASXX= 2427 LTotXX= 2427 LenRXX= 2427 + LTotAB= 3155 MaxLAS= 21600 LenRXY= 21600 + NonZer= 23544 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744923 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33370499 + LASXX= 2427 LTotXX= 2427 LenRXX= 21600 + LTotAB= 1937 MaxLAS= 21600 LenRXY= 1937 + NonZer= 23544 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744433 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6618785958D-02 E2= -0.1824441651D-01 + alpha-beta T2 = 0.3926965415D-01 E2= -0.1099121420D+00 + beta-beta T2 = 0.6618785958D-02 E2= -0.1824441651D-01 + ANorm= 0.1025917748D+01 + E2 = -0.1464009751D+00 EUMP2 = -0.46023582439591D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.46008942342D+03 E(PMP2)= -0.46023582440D+03 + Leave Link 804 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=860851. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.18171873D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0367041D-02 conv= 1.00D-05. + RLE energy= -0.1438541981 + E3= -0.15580008D-01 EROMP3= -0.46025140440D+03 + E4(SDQ)= -0.73435535D-03 ROMP4(SDQ)= -0.46025213876D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14380911 E(Corr)= -460.23323253 + NORM(A)= 0.10249813D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3678833D-01 conv= 1.00D-05. + RLE energy= -0.1464892728 + DE(Corr)= -0.15917737 E(CORR)= -460.24860079 Delta=-1.54D-02 + NORM(A)= 0.10259108D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1874540D-01 conv= 1.00D-05. + RLE energy= -0.1522241882 + DE(Corr)= -0.15963145 E(CORR)= -460.24905487 Delta=-4.54D-04 + NORM(A)= 0.10281473D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.7159094D-02 conv= 1.00D-05. + RLE energy= -0.1605821410 + DE(Corr)= -0.16076702 E(CORR)= -460.25019045 Delta=-1.14D-03 + NORM(A)= 0.10318176D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6272069D-02 conv= 1.00D-05. + RLE energy= -0.1628808135 + DE(Corr)= -0.16240095 E(CORR)= -460.25182437 Delta=-1.63D-03 + NORM(A)= 0.10329141D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.4537883D-04 conv= 1.00D-05. + RLE energy= -0.1628284422 + DE(Corr)= -0.16283975 E(CORR)= -460.25226317 Delta=-4.39D-04 + NORM(A)= 0.10328900D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.7209305D-05 conv= 1.00D-05. + RLE energy= -0.1628307459 + DE(Corr)= -0.16283007 E(CORR)= -460.25225349 Delta= 9.68D-06 + NORM(A)= 0.10328914D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.5416275D-06 conv= 1.00D-05. + RLE energy= -0.1628306476 + DE(Corr)= -0.16283065 E(CORR)= -460.25225407 Delta=-5.79D-07 + NORM(A)= 0.10328913D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3976633D-06 conv= 1.00D-05. + RLE energy= -0.1628305843 + DE(Corr)= -0.16283060 E(CORR)= -460.25225402 Delta= 5.00D-08 + NORM(A)= 0.10328913D+01 + CI/CC converged in 9 iterations to DelEn= 5.00D-08 Conv= 1.00D-07 ErrA1= 2.40D-06 Conv= 1.00D-05 + Largest amplitude= 4.77D-02 + Time for triples= 1.37 seconds. + T4(CCSD)= -0.23799385D-02 + T5(CCSD)= 0.21960677D-04 + CCSD(T)= -0.46025461199D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:59:38 2019, MaxMem= 33554432 cpu: 3.7 + (Enter 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0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 -0.00612 0.00000 0.00000 0.13163 + 20 2S 0.00000 -0.00132 0.00000 0.00000 0.02566 + 21 3PX 0.00000 0.00000 0.00443 0.00000 0.00000 + 22 3PY -0.00016 0.00000 0.00000 0.00443 0.00000 + 23 3PZ 0.00000 -0.00114 0.00000 0.00000 0.01493 + 11 12 13 14 15 + 11 7PX 0.49537 + 12 7PY 0.00000 0.49537 + 13 7PZ 0.00000 0.00000 0.15604 + 14 8D 0 0.00000 0.00000 0.00000 0.00669 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00051 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.11735 0.01520 0.00000 + 20 2S 0.00000 0.00000 0.03267 0.00103 0.00000 + 21 3PX 0.00561 0.00000 0.00000 0.00000 0.00022 + 22 3PY 0.00000 0.00561 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00258 0.00145 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00051 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.00000 0.34482 + 20 2S 0.00000 0.00000 0.00000 0.05838 0.02306 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00022 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 3PX 0.00110 + 22 3PY 0.00000 0.00110 + 23 3PZ 0.00000 0.00000 0.00400 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00010 1.00005 1.00005 0.00000 + 2 2S 2.00547 1.00274 1.00274 0.00000 + 3 3S 0.93465 0.46733 0.46733 0.00000 + 4 4S 0.97096 0.48548 0.48548 0.00000 + 5 5PX 2.00028 1.00014 1.00014 0.00000 + 6 5PY 2.00028 1.00014 1.00014 0.00000 + 7 5PZ 1.99945 0.99973 0.99973 0.00000 + 8 6PX 1.11349 0.55674 0.55674 0.00000 + 9 6PY 1.11349 0.55674 0.55674 0.00000 + 10 6PZ 0.78910 0.39455 0.39455 0.00000 + 11 7PX 0.87429 0.43715 0.43715 0.00000 + 12 7PY 0.87429 0.43715 0.43715 0.00000 + 13 7PZ 0.47302 0.23651 0.23651 0.00000 + 14 8D 0 0.02437 0.01218 0.01218 0.00000 + 15 8D+1 0.00073 0.00036 0.00036 0.00000 + 16 8D-1 0.00073 0.00036 0.00036 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.66451 0.33226 0.33226 0.00000 + 20 2S 0.10881 0.05440 0.05440 0.00000 + 21 3PX 0.01121 0.00560 0.00560 0.00000 + 22 3PY 0.01121 0.00560 0.00560 0.00000 + 23 3PZ 0.02956 0.01478 0.01478 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.840226 0.334472 + 2 H 0.334472 0.490830 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl -0.174698 0.000000 + 2 H 0.174698 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 0.000000 + Electronic spatial extent (au): = 33.7252 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.4245 Tot= 1.4245 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.8468 YY= -13.8468 ZZ= -10.1929 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.2180 YY= -1.2180 ZZ= 2.4359 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9597 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2649 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.2649 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.0090 YYYY= -15.0090 ZZZZ= -12.9665 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0030 XXZZ= -5.4275 YYZZ= -5.4275 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.008023744446D+00 E-N=-1.109891672081D+03 KE= 4.600745047357D+02 + Symmetry A1 KE= 3.685721041834D+02 + Symmetry A2 KE=-4.127521898108D-51 + Symmetry B1 KE= 4.575120027617D+01 + Symmetry B2 KE= 4.575120027617D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.843658 137.133329 + 2 O -10.568884 21.787401 + 3 O -8.036820 20.627576 + 4 O -8.033117 20.649780 + 5 O -8.033117 20.649780 + 6 O -1.111923 2.801726 + 7 O -0.618853 1.936021 + 8 O -0.471245 2.225820 + 9 O -0.471245 2.225820 + 10 V 0.146727 1.036881 + 11 V 0.495375 1.277884 + 12 V 0.751136 3.198125 + 13 V 0.751136 3.198125 + 14 V 0.755721 3.301898 + 15 V 0.880158 1.913148 + 16 V 0.880158 1.913148 + 17 V 0.968019 3.531209 + 18 V 0.981284 2.100000 + 19 V 0.981284 2.100000 + 20 V 1.343754 2.605530 + 21 V 1.702368 2.294414 + 22 V 1.702368 2.294414 + 23 V 2.409410 4.072350 + Total kinetic energy from orbitals= 4.600745047357D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:59:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1H1\LOOS\25-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367324\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-460.0894234\MP2=-460.2358244\MP3 + =-460.2514044\PUHF=-460.0894234\PMP2-0=-460.2358244\MP4SDQ=-460.252138 + 8\CCSD=-460.252254\CCSD(T)=-460.254612\RMSD=6.398e-09\PG=C*V [C*(H1Cl1 + )]\\@ + + + SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. + Job cpu time: 0 days 0 hours 0 minutes 5.1 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:59:38 2019. diff --git a/G09/Molecules/VDZ/HCl.xyz b/G09/Molecules/VDZ/HCl.xyz new file mode 100644 index 0000000..3fd1528 --- /dev/null +++ b/G09/Molecules/VDZ/HCl.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/G09/Molecules/VDZ/HF.inp b/G09/Molecules/VDZ/HF.inp new file mode 100644 index 0000000..6de097a --- /dev/null +++ b/G09/Molecules/VDZ/HF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +F +H,1,R + +R=0.91945793 diff --git a/G09/Molecules/VDZ/HF.out b/G09/Molecules/VDZ/HF.out new file mode 100644 index 0000000..b0d2857 --- /dev/null +++ b/G09/Molecules/VDZ/HF.out @@ -0,0 +1,926 @@ + Entering Gaussian System, Link 0=g09 + Input=HF.inp + Output=HF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39922.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39923. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:59:38 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + H 1 R + Variables: + R 0.91946 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 1 + AtmWgt= 18.9984033 1.0078250 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.7928460 + AtZNuc= 9.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.919458 + --------------------------------------------------------------------- + Stoichiometry FH + Framework group C*V[C*(HF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.091946 + 2 1 0 0.000000 0.000000 -0.827512 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053 + Leave Link 202 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.173752367841 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.173752367841 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.173752367841 + 0.1640000000D+01 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.563771310569 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.563771310569 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.563771310569 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 5.1797855257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 1.00D-01 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -100.010653721365 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868752. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -99.9892018526272 + DIIS: error= 4.60D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.9892018526272 IErMin= 1 ErrMin= 4.60D-02 + ErrMax= 4.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-02 BMatP= 5.88D-02 + IDIUse=3 WtCom= 5.40D-01 WtEn= 4.60D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.737 Goal= None Shift= 0.000 + GapD= 0.737 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=8.34D-03 MaxDP=7.55D-02 OVMax= 7.12D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -100.011245736168 Delta-E= -0.022043883541 Rises=F Damp=F + DIIS: error= 2.04D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -100.011245736168 IErMin= 2 ErrMin= 2.04D-02 + ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 5.88D-02 + IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01 + Coeff-Com: 0.304D+00 0.696D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.242D+00 0.758D+00 + Gap= 0.822 Goal= None Shift= 0.000 + RMSDP=3.53D-03 MaxDP=2.74D-02 DE=-2.20D-02 OVMax= 2.25D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -100.018998202636 Delta-E= -0.007752466468 Rises=F Damp=F + DIIS: error= 4.27D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -100.018998202636 IErMin= 3 ErrMin= 4.27D-03 + ErrMax= 4.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-04 BMatP= 1.44D-02 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02 + Coeff-Com: -0.242D-01 0.114D+00 0.910D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.232D-01 0.109D+00 0.914D+00 + Gap= 0.810 Goal= None Shift= 0.000 + RMSDP=5.88D-04 MaxDP=6.20D-03 DE=-7.75D-03 OVMax= 6.35D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -100.019304303508 Delta-E= -0.000306100873 Rises=F Damp=F + DIIS: error= 4.06D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -100.019304303508 IErMin= 4 ErrMin= 4.06D-04 + ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 4.46D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 + Coeff-Com: 0.427D-02-0.516D-01-0.264D+00 0.131D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.426D-02-0.514D-01-0.263D+00 0.131D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=1.22D-04 MaxDP=9.11D-04 DE=-3.06D-04 OVMax= 1.41D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -100.019312221159 Delta-E= -0.000007917650 Rises=F Damp=F + DIIS: error= 9.24D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -100.019312221159 IErMin= 5 ErrMin= 9.24D-05 + ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01 + Coeff: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=2.56D-05 MaxDP=1.94D-04 DE=-7.92D-06 OVMax= 3.32D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -100.019312509591 Delta-E= -0.000000288433 Rises=F Damp=F + DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -100.019312509591 IErMin= 6 ErrMin= 1.57D-05 + ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 1.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01 + Coeff: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=5.55D-06 MaxDP=3.50D-05 DE=-2.88D-07 OVMax= 6.44D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -100.019312517928 Delta-E= -0.000000008337 Rises=F Damp=F + DIIS: error= 8.77D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -100.019312517928 IErMin= 7 ErrMin= 8.77D-07 + ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-12 BMatP= 4.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00 + Coeff-Com: 0.121D+01 + Coeff: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00 + Coeff: 0.121D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=1.52D-07 MaxDP=9.41D-07 DE=-8.34D-09 OVMax= 1.33D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -100.019312517938 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 5.55D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -100.019312517938 IErMin= 8 ErrMin= 5.55D-08 + ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-14 BMatP= 9.38D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01 + Coeff-Com: -0.191D+00 0.117D+01 + Coeff: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01 + Coeff: -0.191D+00 0.117D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=1.86D-08 MaxDP=1.10D-07 DE=-9.24D-12 OVMax= 1.39D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -100.019312517938 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.08D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -100.019312517938 IErMin= 9 ErrMin= 4.08D-09 + ErrMax= 4.08D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-16 BMatP= 4.57D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02 + Coeff-Com: 0.226D-01-0.181D+00 0.116D+01 + Coeff: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02 + Coeff: 0.226D-01-0.181D+00 0.116D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=1.61D-09 MaxDP=1.12D-08 DE=-8.53D-14 OVMax= 1.31D-08 + + SCF Done: E(ROHF) = -100.019312518 A.U. after 9 cycles + NFock= 9 Conv=0.16D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.000206182568D+02 PE=-2.506902900701D+02 EE= 4.547057376965D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:59:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.88D-05 + Largest core mixing into a valence orbital is 1.62D-05 + Largest valence mixing into a core orbital is 4.88D-05 + Largest core mixing into a valence orbital is 1.62D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 + Singles contribution to E2= -0.2871143662D-17 + Leave Link 801 at Mon Mar 25 23:59:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33384276 + LASXX= 2427 LTotXX= 2427 LenRXX= 2427 + LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120 + NonZer= 16848 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 738443 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33384276 + LASXX= 2427 LTotXX= 2427 LenRXX= 15120 + LTotAB= 1937 MaxLAS= 15120 LenRXY= 1937 + NonZer= 16848 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737953 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5237088800D-02 E2= -0.2675430997D-01 + alpha-beta T2 = 0.2933578049D-01 E2= -0.1482255077D+00 + beta-beta T2 = 0.5237088800D-02 E2= -0.2675430997D-01 + ANorm= 0.1019710723D+01 + E2 = -0.2017341277D+00 EUMP2 = -0.10022104664560D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10001931252D+03 E(PMP2)= -0.10022104665D+03 + Leave Link 804 at Mon Mar 25 23:59:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.38783306D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0837147D-02 conv= 1.00D-05. + RLE energy= -0.2007517593 + E3= -0.28911551D-02 EROMP3= -0.10022393780D+03 + E4(SDQ)= -0.21853067D-02 ROMP4(SDQ)= -0.10022612311D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20074695 E(Corr)= -100.22005947 + NORM(A)= 0.10195159D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2038797D-01 conv= 1.00D-05. + RLE energy= -0.2010669722 + DE(Corr)= -0.20348077 E(CORR)= -100.22279329 Delta=-2.73D-03 + NORM(A)= 0.10195336D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0939843D-01 conv= 1.00D-05. + RLE energy= -0.2045974358 + DE(Corr)= -0.20377924 E(CORR)= -100.22309175 Delta=-2.98D-04 + NORM(A)= 0.10203810D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.5413089D-02 conv= 1.00D-05. + RLE energy= -0.2091856915 + DE(Corr)= -0.20559985 E(CORR)= -100.22491237 Delta=-1.82D-03 + NORM(A)= 0.10222947D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.4459279D-02 conv= 1.00D-05. + RLE energy= -0.2064011553 + DE(Corr)= -0.20820067 E(CORR)= -100.22751319 Delta=-2.60D-03 + NORM(A)= 0.10210737D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0349109D-02 conv= 1.00D-05. + RLE energy= -0.2069130797 + DE(Corr)= -0.20661898 E(CORR)= -100.22593150 Delta= 1.58D-03 + NORM(A)= 0.10212861D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1698185D-04 conv= 1.00D-05. + RLE energy= -0.2069176658 + DE(Corr)= -0.20691885 E(CORR)= -100.22623137 Delta=-3.00D-04 + NORM(A)= 0.10212879D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3277128D-05 conv= 1.00D-05. + RLE energy= -0.2069179605 + DE(Corr)= -0.20691797 E(CORR)= -100.22623049 Delta= 8.83D-07 + NORM(A)= 0.10212882D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.6466752D-06 conv= 1.00D-05. + RLE energy= -0.2069179565 + DE(Corr)= -0.20691797 E(CORR)= -100.22623049 Delta=-1.65D-10 + NORM(A)= 0.10212882D+01 + CI/CC converged in 9 iterations to DelEn=-1.65D-10 Conv= 1.00D-07 ErrA1= 5.65D-06 Conv= 1.00D-05 + Largest amplitude= 4.71D-02 + Time for triples= 1.35 seconds. + T4(CCSD)= -0.20467045D-02 + T5(CCSD)= 0.12111088D-03 + CCSD(T)= -0.10022815608D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864 + Alpha virt. eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645 + Alpha virt. eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460 + Alpha virt. eigenvalues -- 4.00460 4.27795 4.27795 5.05277 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864 + 1 1 F 1S 0.99707 -0.22407 -0.05535 0.00000 0.00000 + 2 2S 0.01455 0.48196 0.11343 0.00000 0.00000 + 3 3S -0.00277 0.48170 0.28840 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.66441 + 5 4PY 0.00000 0.00000 0.00000 0.66441 0.00000 + 6 4PZ -0.00109 -0.06219 0.55564 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.47536 + 8 5PY 0.00000 0.00000 0.00000 0.47536 0.00000 + 9 5PZ 0.00055 0.00680 0.30031 0.00000 0.00000 + 10 6D 0 -0.00005 0.00541 -0.01804 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01226 + 12 6D-1 0.00000 0.00000 0.00000 -0.01226 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00017 0.17336 -0.38685 0.00000 0.00000 + 16 2S 0.00059 0.00561 -0.04046 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.03393 + 18 3PY 0.00000 0.00000 0.00000 0.03393 0.00000 + 19 3PZ -0.00036 0.04502 -0.05722 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645 + 1 1 F 1S 0.06410 0.02784 0.00000 0.00000 0.05460 + 2 2S -0.06448 -0.12137 0.00000 0.00000 -0.22912 + 3 3S -0.66826 0.13956 0.00000 0.00000 -0.58570 + 4 4PX 0.00000 0.00000 0.00000 0.84793 0.00000 + 5 4PY 0.00000 0.00000 0.84793 0.00000 0.00000 + 6 4PZ 0.21891 0.37028 0.00000 0.00000 -0.64595 + 7 5PX 0.00000 0.00000 0.00000 -0.74900 0.00000 + 8 5PY 0.00000 0.00000 -0.74900 0.00000 0.00000 + 9 5PZ 0.33707 0.19447 0.00000 0.00000 1.61563 + 10 6D 0 -0.00825 0.07368 0.00000 0.00000 0.02034 + 11 6D+1 0.00000 0.00000 0.00000 0.02227 0.00000 + 12 6D-1 0.00000 0.00000 0.02227 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.08868 1.27665 0.00000 0.00000 1.07857 + 16 2S 1.26330 -0.90961 0.00000 0.00000 0.11601 + 17 3PX 0.00000 0.00000 0.00000 -0.44066 0.00000 + 18 3PY 0.00000 0.00000 -0.44066 0.00000 0.00000 + 19 3PZ 0.01807 -0.32487 0.00000 0.00000 0.51442 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460 + 1 1 F 1S 0.00000 0.00000 0.04715 0.04492 0.00000 + 2 2S 0.00000 0.00000 -1.67755 -0.24014 0.00000 + 3 3S 0.00000 0.00000 2.39683 -0.97195 0.00000 + 4 4PX 0.39619 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.39619 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.02237 0.75669 0.00000 + 7 5PX -0.86283 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.86283 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.71459 0.28860 0.00000 + 10 6D 0 0.00000 0.00000 -0.07626 0.07829 0.00000 + 11 6D+1 -0.07885 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.07885 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 1.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.70236 0.76956 0.00000 + 16 2S 0.00000 0.00000 -0.54110 0.27734 0.00000 + 17 3PX 0.97782 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.97782 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 -0.34576 1.40390 0.00000 + 16 17 18 19 + V V V V + Eigenvalues -- 4.00460 4.27795 4.27795 5.05277 + 1 1 F 1S 0.00000 0.00000 0.00000 -0.03230 + 2 2S 0.00000 0.00000 0.00000 -0.29933 + 3 3S 0.00000 0.00000 0.00000 1.45839 + 4 4PX 0.00000 0.00000 0.03127 0.00000 + 5 4PY 0.00000 0.03127 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 -0.20973 + 7 5PX 0.00000 0.00000 -0.17788 0.00000 + 8 5PY 0.00000 -0.17788 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -0.96799 + 10 6D 0 0.00000 0.00000 0.00000 1.16564 + 11 6D+1 0.00000 0.00000 1.03490 0.00000 + 12 6D-1 0.00000 1.03490 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 1.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 -1.41246 + 16 2S 0.00000 0.00000 0.00000 -0.14760 + 17 3PX 0.00000 0.00000 0.39251 0.00000 + 18 3PY 0.00000 0.39251 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 -0.93949 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04741 + 2 2S -0.09976 0.24536 + 3 3S -0.12666 0.26483 0.31521 + 4 4PX 0.00000 0.00000 0.00000 0.44144 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144 + 6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583 + 9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000 + 10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.01727 0.03968 -0.02806 0.00000 0.00000 + 16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254 + 19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.31260 + 7 5PX 0.00000 0.22596 + 8 5PY 0.00000 0.00000 0.22596 + 9 5PZ 0.16644 0.00000 0.00000 0.09023 + 10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035 + 11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00583 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.22573 0.00000 0.00000 -0.11499 0.00792 + 16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076 + 17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000 + 19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128 + 11 12 13 14 15 + 11 6D+1 0.00015 + 12 6D-1 0.00000 0.00015 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17971 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.01663 + 17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994 + 16 17 18 19 + 16 2S 0.00167 + 17 3PX 0.00000 0.00115 + 18 3PY 0.00000 0.00000 0.00115 + 19 3PZ 0.00257 0.00000 0.00000 0.00530 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04741 + 2 2S -0.09976 0.24536 + 3 3S -0.12666 0.26483 0.31521 + 4 4PX 0.00000 0.00000 0.00000 0.44144 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144 + 6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583 + 9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000 + 10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.01727 0.03968 -0.02806 0.00000 0.00000 + 16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254 + 19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.31260 + 7 5PX 0.00000 0.22596 + 8 5PY 0.00000 0.00000 0.22596 + 9 5PZ 0.16644 0.00000 0.00000 0.09023 + 10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035 + 11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00583 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.22573 0.00000 0.00000 -0.11499 0.00792 + 16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076 + 17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000 + 19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128 + 11 12 13 14 15 + 11 6D+1 0.00015 + 12 6D-1 0.00000 0.00015 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17971 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.01663 + 17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994 + 16 17 18 19 + 16 2S 0.00167 + 17 3PX 0.00000 0.00115 + 18 3PY 0.00000 0.00000 0.00115 + 19 3PZ 0.00257 0.00000 0.00000 0.00530 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09483 + 2 2S -0.04617 0.49072 + 3 3S -0.04687 0.41818 0.63042 + 4 4PX 0.00000 0.00000 0.00000 0.88288 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.88288 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.30973 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.30973 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00160 0.02180 -0.02760 0.00000 0.00000 + 16 2S 0.00018 -0.00116 -0.01066 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00793 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00793 + 19 3PZ -0.00146 0.01360 0.00464 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.62520 + 7 5PX 0.00000 0.45193 + 8 5PY 0.00000 0.00000 0.45193 + 9 5PZ 0.16322 0.00000 0.00000 0.18046 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00071 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.10649 0.00000 0.00000 0.14239 0.00260 + 16 2S 0.00364 0.00000 0.00000 0.00807 0.00002 + 17 3PX 0.00000 0.01343 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01343 0.00000 0.00000 + 19 3PZ 0.02381 0.00000 0.00000 0.00588 0.00037 + 11 12 13 14 15 + 11 6D+1 0.00030 + 12 6D-1 0.00000 0.00030 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.35941 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.02277 + 17 3PX 0.00020 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00020 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.00334 + 17 3PX 0.00000 0.00230 + 18 3PY 0.00000 0.00000 0.00230 + 19 3PZ 0.00000 0.00000 0.00000 0.01060 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99890 0.99945 0.99945 0.00000 + 2 2S 0.89698 0.44849 0.44849 0.00000 + 3 3S 0.96811 0.48406 0.48406 0.00000 + 4 4PX 1.20054 0.60027 0.60027 0.00000 + 5 4PY 1.20054 0.60027 0.60027 0.00000 + 6 4PZ 0.92236 0.46118 0.46118 0.00000 + 7 5PX 0.77509 0.38755 0.38755 0.00000 + 8 5PY 0.77509 0.38755 0.38755 0.00000 + 9 5PZ 0.50002 0.25001 0.25001 0.00000 + 10 6D 0 0.00371 0.00185 0.00185 0.00000 + 11 6D+1 0.00050 0.00025 0.00025 0.00000 + 12 6D-1 0.00050 0.00025 0.00025 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.62626 0.31313 0.31313 0.00000 + 16 2S 0.02620 0.01310 0.01310 0.00000 + 17 3PX 0.02386 0.01193 0.01193 0.00000 + 18 3PY 0.02386 0.01193 0.01193 0.00000 + 19 3PZ 0.05745 0.02873 0.02873 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 8.908223 0.334135 + 2 H 0.334135 0.423506 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F -0.242358 0.000000 + 2 H 0.242358 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 0.000000 + Electronic spatial extent (au): = 13.2230 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9545 Tot= 1.9545 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.3923 YY= -5.3923 ZZ= -3.3463 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.6820 YY= -0.6820 ZZ= 1.3640 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9233 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1519 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1519 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2.8972 YYYY= -2.8972 ZZZZ= -2.5358 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.9657 XXZZ= -1.1828 YYZZ= -1.1828 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.179785525706D+00 E-N=-2.506902900343D+02 KE= 1.000206182568D+02 + Symmetry A1 KE= 8.740340598163D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 6.308606137561D+00 + Symmetry B2 KE= 6.308606137561D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.278172 37.249749 + 2 O -1.582585 3.752887 + 3 O -0.746217 2.699067 + 4 O -0.628644 3.154303 + 5 O -0.628644 3.154303 + 6 V 0.183316 0.859974 + 7 V 0.807627 2.428379 + 8 V 1.411045 4.145891 + 9 V 1.411045 4.145891 + 10 V 1.416455 3.353221 + 11 V 1.604438 2.453603 + 12 V 1.604438 2.453603 + 13 V 2.134336 5.090780 + 14 V 2.492095 4.882785 + 15 V 4.004602 5.740000 + 16 V 4.004602 5.740000 + 17 V 4.277949 6.012654 + 18 V 4.277949 6.012654 + 19 V 5.052770 7.001679 + Total kinetic energy from orbitals= 1.000206182568D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1H1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\H,1,0.91945793\\Vers + ion=ES64L-G09RevD.01\State=1-SG\HF=-100.0193125\MP2=-100.2210466\MP3=- + 100.2239378\PUHF=-100.0193125\PMP2-0=-100.2210466\MP4SDQ=-100.2261231\ + CCSD=-100.2262305\CCSD(T)=-100.2281561\RMSD=1.611e-09\PG=C*V [C*(H1F1) + ]\\@ + + + LEARN FROM YESTERDAY, + LIVE FOR TODAY, + LOOK TO TOMORROW, + REST THIS AFTERNOON. + + -- SNOOPY + Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:59:48 2019. diff --git a/G09/Molecules/VDZ/HF.xyz b/G09/Molecules/VDZ/HF.xyz new file mode 100644 index 0000000..9881cf2 --- /dev/null +++ b/G09/Molecules/VDZ/HF.xyz @@ -0,0 +1,5 @@ +0,1 +F +H,1,R + +R=0.91945793 diff --git a/G09/Molecules/VDZ/HOCl.inp b/G09/Molecules/VDZ/HOCl.inp new file mode 100644 index 0000000..c950354 --- /dev/null +++ b/G09/Molecules/VDZ/HOCl.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/G09/Molecules/VDZ/HOCl.out b/G09/Molecules/VDZ/HOCl.out new file mode 100644 index 0000000..bef5cd6 --- /dev/null +++ b/G09/Molecules/VDZ/HOCl.out @@ -0,0 +1,1676 @@ + Entering Gaussian System, Link 0=g09 + Input=HOCl.inp + Output=HOCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39924.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39925. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:59:48 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + Cl 1 OCl 2 HOCl + Variables: + OH 0.96805 + OCl 1.70746 + HOCl 102.46612 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 35 + AtmWgt= 15.9949146 1.0078250 34.9688527 + NucSpn= 0 1 3 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 -8.1650000 + NMagM= 0.0000000 2.7928460 0.8218740 + AtZNuc= 8.0000000 1.0000000 17.0000000 + Leave Link 101 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.968046 + 3 17 0 1.667202 0.000000 -0.368576 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.968046 0.000000 + 3 Cl 1.707457 2.136849 0.000000 + Stoichiometry ClHO + Framework group CS[SG(ClHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.036355 1.108377 0.000000 + 2 1 0 -0.908869 1.317342 0.000000 + 3 17 0 0.036355 -0.599080 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580 + Leave Link 202 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 77 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.068700529445 2.094529639633 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.068700529445 2.094529639633 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.068700529445 2.094529639633 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 -1.717513236135 2.489415791853 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 -1.717513236135 2.489415791853 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 -1.717513236135 2.489415791853 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom Cl3 Shell 10 S 9 bf 20 - 20 0.068700529445 -1.132097229936 0.000000000000 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl3 Shell 11 S 8 bf 21 - 21 0.068700529445 -1.132097229936 0.000000000000 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl3 Shell 12 S 8 bf 22 - 22 0.068700529445 -1.132097229936 0.000000000000 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl3 Shell 13 S 1 bf 23 - 23 0.068700529445 -1.132097229936 0.000000000000 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl3 Shell 14 P 6 bf 24 - 26 0.068700529445 -1.132097229936 0.000000000000 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl3 Shell 15 P 6 bf 27 - 29 0.068700529445 -1.132097229936 0.000000000000 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl3 Shell 16 P 1 bf 30 - 32 0.068700529445 -1.132097229936 0.000000000000 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl3 Shell 17 D 1 bf 33 - 37 0.068700529445 -1.132097229936 0.000000000000 + 0.6000000000D+00 0.1000000000D+01 + There are 29 symmetry adapted cartesian basis functions of A' symmetry. + There are 10 symmetry adapted cartesian basis functions of A" symmetry. + There are 27 symmetry adapted basis functions of A' symmetry. + There are 10 symmetry adapted basis functions of A" symmetry. + 37 basis functions, 111 primitive gaussians, 39 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.7323796550 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 37 RedAO= T EigKep= 5.34D-02 NBF= 27 10 + NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 27 10 + Leave Link 302 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -534.466034451771 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') + (A") (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1140183. + IVT= 23662 IEndB= 23662 NGot= 33554432 MDV= 33267792 + LenX= 33267792 LenY= 33265830 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.815622675028 + DIIS: error= 3.84D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.815622675028 IErMin= 1 ErrMin= 3.84D-02 + ErrMax= 3.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01 + IDIUse=3 WtCom= 6.16D-01 WtEn= 3.84D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.570 Goal= None Shift= 0.000 + GapD= 0.570 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.65D-03 MaxDP=1.02D-01 OVMax= 9.60D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -534.851661300836 Delta-E= -0.036038625808 Rises=F Damp=F + DIIS: error= 2.01D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.851661300836 IErMin= 2 ErrMin= 2.01D-02 + ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-02 BMatP= 1.15D-01 + IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 + Coeff-Com: 0.292D+00 0.708D+00 + Coeff-En: 0.107D+00 0.893D+00 + Coeff: 0.255D+00 0.745D+00 + Gap= 0.590 Goal= None Shift= 0.000 + RMSDP=3.58D-03 MaxDP=4.65D-02 DE=-3.60D-02 OVMax= 5.11D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -534.870726664574 Delta-E= -0.019065363739 Rises=F Damp=F + DIIS: error= 5.37D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.870726664574 IErMin= 3 ErrMin= 5.37D-03 + ErrMax= 5.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 2.86D-02 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02 + Coeff-Com: -0.231D-01 0.195D+00 0.828D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.219D-01 0.185D+00 0.837D+00 + Gap= 0.548 Goal= None Shift= 0.000 + RMSDP=8.81D-04 MaxDP=1.40D-02 DE=-1.91D-02 OVMax= 1.77D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -534.872647726664 Delta-E= -0.001921062090 Rises=F Damp=F + DIIS: error= 7.64D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.872647726664 IErMin= 4 ErrMin= 7.64D-04 + ErrMax= 7.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 2.28D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03 + Coeff-Com: -0.219D-02-0.527D-01-0.679D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.217D-02-0.523D-01-0.674D-01 0.112D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=1.61D-04 MaxDP=2.45D-03 DE=-1.92D-03 OVMax= 2.12D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -534.872699548939 Delta-E= -0.000051822275 Rises=F Damp=F + DIIS: error= 2.20D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.872699548939 IErMin= 5 ErrMin= 2.20D-04 + ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 4.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 + Coeff-Com: 0.240D-02-0.163D-01-0.584D-01-0.608D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.240D-02-0.162D-01-0.583D-01-0.607D-01 0.113D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=7.43D-05 MaxDP=7.84D-04 DE=-5.18D-05 OVMax= 1.29D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -534.872706120199 Delta-E= -0.000006571260 Rises=F Damp=F + DIIS: error= 6.00D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.872706120199 IErMin= 6 ErrMin= 6.00D-05 + ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 2.84D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.727D-03 0.828D-02 0.274D-01-0.732D-01-0.389D+00 0.143D+01 + Coeff: -0.727D-03 0.828D-02 0.274D-01-0.732D-01-0.389D+00 0.143D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=3.26D-05 MaxDP=3.41D-04 DE=-6.57D-06 OVMax= 5.92D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -534.872706999890 Delta-E= -0.000000879691 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.872706999890 IErMin= 7 ErrMin= 1.38D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 2.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.394D-04 0.201D-03 0.146D-02 0.103D-01-0.508D-01-0.852D-01 + Coeff-Com: 0.112D+01 + Coeff: -0.394D-04 0.201D-03 0.146D-02 0.103D-01-0.508D-01-0.852D-01 + Coeff: 0.112D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=7.23D-06 MaxDP=4.63D-05 DE=-8.80D-07 OVMax= 1.39D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -534.872707046327 Delta-E= -0.000000046438 Rises=F Damp=F + DIIS: error= 6.13D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.872707046327 IErMin= 8 ErrMin= 6.13D-06 + ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.599D-04-0.818D-03-0.280D-02 0.474D-02 0.479D-01-0.952D-01 + Coeff-Com: -0.389D+00 0.144D+01 + Coeff: 0.599D-04-0.818D-03-0.280D-02 0.474D-02 0.479D-01-0.952D-01 + Coeff: -0.389D+00 0.144D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=3.57D-06 MaxDP=2.92D-05 DE=-4.64D-08 OVMax= 8.02D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -534.872707055183 Delta-E= -0.000000008856 Rises=F Damp=F + DIIS: error= 2.32D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -534.872707055183 IErMin= 9 ErrMin= 2.32D-06 + ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-04 0.295D-03 0.863D-03-0.368D-02-0.110D-01 0.498D-01 + Coeff-Com: -0.256D-01-0.485D+00 0.147D+01 + Coeff: -0.164D-04 0.295D-03 0.863D-03-0.368D-02-0.110D-01 0.498D-01 + Coeff: -0.256D-01-0.485D+00 0.147D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=1.38D-05 DE=-8.86D-09 OVMax= 3.62D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -534.872707056375 Delta-E= -0.000000001192 Rises=F Damp=F + DIIS: error= 6.35D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -534.872707056375 IErMin=10 ErrMin= 6.35D-07 + ErrMax= 6.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.578D-06-0.259D-04-0.535D-04 0.788D-03-0.280D-03-0.762D-02 + Coeff-Com: 0.387D-01 0.317D-01-0.429D+00 0.137D+01 + Coeff: 0.578D-06-0.259D-04-0.535D-04 0.788D-03-0.280D-03-0.762D-02 + Coeff: 0.387D-01 0.317D-01-0.429D+00 0.137D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=3.55D-07 MaxDP=3.05D-06 DE=-1.19D-09 OVMax= 7.91D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -534.872707056435 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 1.20D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.872707056435 IErMin=11 ErrMin= 1.20D-07 + ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-13 BMatP= 1.11D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-05-0.130D-04-0.444D-04-0.263D-04 0.966D-03-0.117D-02 + Coeff-Com: -0.114D-01 0.240D-01 0.303D-01-0.424D+00 0.138D+01 + Coeff: 0.101D-05-0.130D-04-0.444D-04-0.263D-04 0.966D-03-0.117D-02 + Coeff: -0.114D-01 0.240D-01 0.303D-01-0.424D+00 0.138D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=8.60D-08 MaxDP=7.72D-07 DE=-6.01D-11 OVMax= 1.91D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -534.872707056438 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.70D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.872707056438 IErMin=12 ErrMin= 1.70D-08 + ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-14 BMatP= 6.76D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D-06 0.322D-05 0.980D-05-0.258D-04-0.157D-03 0.501D-03 + Coeff-Com: 0.848D-03-0.586D-02 0.984D-02 0.462D-01-0.323D+00 0.127D+01 + Coeff: -0.170D-06 0.322D-05 0.980D-05-0.258D-04-0.157D-03 0.501D-03 + Coeff: 0.848D-03-0.586D-02 0.984D-02 0.462D-01-0.323D+00 0.127D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=9.09D-09 MaxDP=7.99D-08 DE=-3.18D-12 OVMax= 1.60D-07 + + SCF Done: E(ROHF) = -534.872707056 A.U. after 12 cycles + NFock= 12 Conv=0.91D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.348404096605D+02 PE=-1.374806527428D+03 EE= 2.543610310556D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.86D-04 + Largest core mixing into a valence orbital is 1.63D-04 + Largest valence mixing into a core orbital is 2.86D-04 + Largest core mixing into a valence orbital is 1.63D-04 + Range of M.O.s used for correlation: 7 37 + NBasis= 37 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 31 NOA= 7 NOB= 7 NVA= 24 NVB= 24 + Singles contribution to E2= -0.2684549782D-14 + Leave Link 801 at Mon Mar 25 23:59:50 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33349893 + LASXX= 43133 LTotXX= 43133 LenRXX= 43133 + LTotAB= 50508 MaxLAS= 169260 LenRXY= 169260 + NonZer= 179459 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 933289 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33349893 + LASXX= 43133 LTotXX= 43133 LenRXX= 169260 + LTotAB= 30578 MaxLAS= 169260 LenRXY= 30578 + NonZer= 179459 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 920734 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1316832906D-01 E2= -0.4262007042D-01 + alpha-beta T2 = 0.7743149098D-01 E2= -0.2441789169D+00 + beta-beta T2 = 0.1316832906D-01 E2= -0.4262007042D-01 + ANorm= 0.1050603707D+01 + E2 = -0.3294190577D+00 EUMP2 = -0.53520212611418D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.53487270706D+03 E(PMP2)= -0.53520212611D+03 + Leave Link 804 at Mon Mar 25 23:59:50 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1084265. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.20390024D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.0260092D-02 conv= 1.00D-05. + RLE energy= -0.3238426007 + E3= -0.14717542D-01 EROMP3= -0.53521684366D+03 + E4(SDQ)= -0.42589298D-02 ROMP4(SDQ)= -0.53522110259D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32374658 E(Corr)= -535.19645363 + NORM(A)= 0.10485046D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2522097D-01 conv= 1.00D-05. + RLE energy= -0.3267462891 + DE(Corr)= -0.33812447 E(CORR)= -535.21083152 Delta=-1.44D-02 + NORM(A)= 0.10494328D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5455098D-01 conv= 1.00D-05. + RLE energy= -0.3366972858 + DE(Corr)= -0.33972308 E(CORR)= -535.21243014 Delta=-1.60D-03 + NORM(A)= 0.10535434D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0703381D-01 conv= 1.00D-05. + RLE energy= -0.3498016142 + DE(Corr)= -0.34329227 E(CORR)= -535.21599932 Delta=-3.57D-03 + NORM(A)= 0.10610529D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9511512D-02 conv= 1.00D-05. + RLE energy= -0.3469318828 + DE(Corr)= -0.34899097 E(CORR)= -535.22169802 Delta=-5.70D-03 + NORM(A)= 0.10594007D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.5612803D-02 conv= 1.00D-05. + RLE energy= -0.3483746620 + DE(Corr)= -0.34775285 E(CORR)= -535.22045990 Delta= 1.24D-03 + NORM(A)= 0.10603464D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.4405674D-03 conv= 1.00D-05. + RLE energy= -0.3483748912 + DE(Corr)= -0.34837951 E(CORR)= -535.22108656 Delta=-6.27D-04 + NORM(A)= 0.10603559D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.5935751D-04 conv= 1.00D-05. + RLE energy= -0.3483761744 + DE(Corr)= -0.34837558 E(CORR)= -535.22108264 Delta= 3.92D-06 + NORM(A)= 0.10603585D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1309013D-04 conv= 1.00D-05. + RLE energy= -0.3483758467 + DE(Corr)= -0.34837539 E(CORR)= -535.22108245 Delta= 1.90D-07 + NORM(A)= 0.10603593D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.3519353D-05 conv= 1.00D-05. + RLE energy= -0.3483762609 + DE(Corr)= -0.34837579 E(CORR)= -535.22108285 Delta=-3.96D-07 + NORM(A)= 0.10603595D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4888955D-05 conv= 1.00D-05. + RLE energy= -0.3483758825 + DE(Corr)= -0.34837602 E(CORR)= -535.22108308 Delta=-2.34D-07 + NORM(A)= 0.10603597D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3282416D-05 conv= 1.00D-05. + RLE energy= -0.3483761151 + DE(Corr)= -0.34837610 E(CORR)= -535.22108315 Delta=-7.25D-08 + NORM(A)= 0.10603598D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.0594033D-06 conv= 1.00D-05. + RLE energy= -0.3483760926 + DE(Corr)= -0.34837609 E(CORR)= -535.22108315 Delta= 1.98D-09 + NORM(A)= 0.10603598D+01 + CI/CC converged in 13 iterations to DelEn= 1.98D-09 Conv= 1.00D-07 ErrA1= 5.06D-06 Conv= 1.00D-05 + Largest amplitude= 8.32D-02 + Time for triples= 3.51 seconds. + T4(CCSD)= -0.81754124D-02 + T5(CCSD)= 0.26955752D-03 + CCSD(T)= -0.53522898901D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:00:05 2019, MaxMem= 33554432 cpu: 7.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -104.88197 -20.64291 -10.60445 -8.07268 -8.06752 + Alpha occ. eigenvalues -- -8.06730 -1.40559 -1.06017 -0.71330 -0.60568 + Alpha occ. eigenvalues -- -0.59203 -0.46608 -0.44235 + Alpha virt. eigenvalues -- 0.10482 0.20551 0.69967 0.74699 0.74758 + Alpha virt. eigenvalues -- 0.77091 0.82131 0.91777 0.91932 0.95633 + Alpha virt. eigenvalues -- 0.95864 1.20923 1.24542 1.31557 1.33211 + Alpha virt. eigenvalues -- 1.54188 1.63721 2.02187 2.38979 2.95231 + Alpha virt. eigenvalues -- 3.21758 3.24223 3.27467 3.97949 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.88197 -20.64291 -10.60445 -8.07268 -8.06752 + 1 1 O 1S 0.00000 0.99718 0.00000 -0.00009 0.00000 + 2 2S 0.00000 0.01526 0.00033 0.00016 0.00006 + 3 3S 0.00002 -0.00396 -0.00025 -0.00005 -0.00014 + 4 4PX 0.00000 -0.00142 0.00001 0.00001 0.00007 + 5 4PY 0.00000 -0.00098 -0.00017 -0.00033 0.00001 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00003 0.00053 0.00076 0.00001 -0.00011 + 8 5PY -0.00004 0.00127 -0.00017 -0.00004 -0.00002 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00001 0.00018 0.00033 -0.00009 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00001 0.00039 0.00024 -0.00018 -0.00003 + 14 6D-2 0.00000 -0.00006 -0.00002 0.00001 -0.00005 + 15 2 H 1S 0.00001 0.00001 0.00037 0.00002 -0.00002 + 16 2S 0.00007 0.00033 0.00128 -0.00001 0.00023 + 17 3PX 0.00002 -0.00068 0.00033 0.00004 0.00001 + 18 3PY -0.00002 0.00003 -0.00047 -0.00001 -0.00009 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 Cl 1S 1.00143 -0.00001 -0.27927 0.00189 -0.00003 + 21 2S -0.00499 -0.00014 1.03652 -0.00694 0.00014 + 22 3S 0.00079 -0.00026 0.03476 0.00085 0.00001 + 23 4S -0.00048 0.00124 -0.01022 -0.00032 -0.00009 + 24 5PX 0.00000 0.00000 -0.00024 -0.02443 0.99955 + 25 5PY 0.00006 -0.00006 0.00628 0.99861 0.02444 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00000 -0.00002 -0.00015 -0.00006 0.00004 + 28 6PY -0.00001 0.00033 0.00114 0.00300 0.00004 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00001 -0.00002 0.00016 -0.00002 0.00157 + 31 7PY -0.00006 0.00087 -0.00116 0.00048 -0.00004 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 0.00000 -0.00016 -0.00009 -0.00023 0.00002 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 -0.00029 -0.00017 -0.00038 -0.00003 + 37 8D-2 0.00000 -0.00005 -0.00005 -0.00004 0.00034 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -8.06730 -1.40559 -1.06017 -0.71330 -0.60568 + 1 1 O 1S 0.00000 -0.19863 0.07672 -0.04971 0.00000 + 2 2S 0.00000 0.42106 -0.17085 0.10505 0.00000 + 3 3S 0.00000 0.42299 -0.18942 0.25171 0.00000 + 4 4PX 0.00000 -0.06118 0.06484 0.46968 0.00000 + 5 4PY 0.00000 -0.04647 -0.12979 -0.12477 0.00000 + 6 4PZ 0.00009 0.00000 0.00000 0.00000 0.54455 + 7 5PX 0.00000 -0.00392 0.00787 0.25140 0.00000 + 8 5PY 0.00000 -0.03658 -0.05922 -0.07025 0.00000 + 9 5PZ -0.00018 0.00000 0.00000 0.00000 0.39021 + 10 6D 0 0.00000 -0.00813 -0.00363 0.00499 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01286 + 12 6D-1 -0.00004 0.00000 0.00000 0.00000 -0.01545 + 13 6D+2 0.00000 -0.00458 -0.01303 -0.02357 0.00000 + 14 6D-2 0.00000 0.00065 0.00320 -0.00593 0.00000 + 15 2 H 1S 0.00000 0.16752 -0.13239 -0.34598 0.00000 + 16 2S 0.00000 -0.00061 -0.01362 -0.06508 0.00000 + 17 3PX 0.00000 0.03475 -0.02349 -0.04072 0.00000 + 18 3PY 0.00000 -0.00885 0.00248 0.01541 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02488 + 20 3 Cl 1S 0.00000 0.02729 0.07731 -0.01253 0.00000 + 21 2S 0.00000 -0.09691 -0.27752 0.04763 0.00000 + 22 3S 0.00000 0.16198 0.47201 -0.07566 0.00000 + 23 4S 0.00000 0.13364 0.51065 -0.12469 0.00000 + 24 5PX 0.00000 0.00260 -0.00101 -0.06260 0.00000 + 25 5PY 0.00000 -0.04441 0.00676 -0.07255 0.00000 + 26 5PZ 0.99986 0.00000 0.00000 0.00000 -0.13209 + 27 6PX 0.00000 -0.00565 0.00282 0.14775 0.00000 + 28 6PY 0.00000 0.09219 -0.01597 0.16816 0.00000 + 29 6PZ -0.00001 0.00000 0.00000 0.00000 0.31643 + 30 7PX 0.00000 -0.00517 -0.00194 0.09209 0.00000 + 31 7PY 0.00000 0.01679 -0.01261 0.07870 0.00000 + 32 7PZ 0.00155 0.00000 0.00000 0.00000 0.21137 + 33 8D 0 0.00000 -0.01679 -0.00217 -0.01414 0.00000 + 34 8D+1 -0.00002 0.00000 0.00000 0.00000 -0.00249 + 35 8D-1 0.00034 0.00000 0.00000 0.00000 0.03518 + 36 8D+2 0.00000 -0.02778 -0.00201 -0.03026 0.00000 + 37 8D-2 0.00000 -0.00474 0.00127 0.02828 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.59203 -0.46608 -0.44235 0.10482 0.20551 + 1 1 O 1S -0.04081 0.02357 0.00000 -0.07599 0.03128 + 2 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0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 36 8D+2 -0.00030 -0.00004 0.00005 0.00000 0.00000 + 37 8D-2 0.00016 0.00004 0.00009 0.00000 0.00000 + 21 22 23 24 25 + 21 2S 2.33217 + 22 3S -0.03929 0.52569 + 23 4S -0.11146 0.48316 0.65705 + 24 5PX 0.00000 0.00000 0.00000 2.14709 + 25 5PY 0.00000 0.00000 0.00000 0.00000 2.06876 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00000 0.00000 0.00000 -0.12331 0.00000 + 28 6PY 0.00000 0.00000 0.00000 0.00000 -0.05605 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00000 0.00000 0.00000 -0.02373 0.00000 + 31 7PY 0.00000 0.00000 0.00000 0.00000 -0.00741 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PZ 2.14799 + 27 6PX 0.00000 0.89001 + 28 6PY 0.00000 0.00000 0.39952 + 29 6PZ -0.12429 0.00000 0.00000 0.89872 + 30 7PX 0.00000 0.40784 0.00000 0.00000 0.48784 + 31 7PY 0.00000 0.00000 0.12177 0.00000 0.00000 + 32 7PZ -0.02374 0.00000 0.00000 0.40897 0.00000 + 33 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PY 0.09874 + 32 7PZ 0.00000 0.48628 + 33 8D 0 0.00000 0.00000 0.00307 + 34 8D+1 0.00000 0.00000 0.00000 0.00002 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00330 + 36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 + 36 8D+2 0.00895 + 37 8D-2 0.00000 0.00238 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99890 0.99945 0.99945 0.00000 + 2 2S 0.86405 0.43202 0.43202 0.00000 + 3 3S 0.94405 0.47203 0.47203 0.00000 + 4 4PX 0.90622 0.45311 0.45311 0.00000 + 5 4PY 0.64160 0.32080 0.32080 0.00000 + 6 4PZ 1.18090 0.59045 0.59045 0.00000 + 7 5PX 0.50983 0.25491 0.25491 0.00000 + 8 5PY 0.49610 0.24805 0.24805 0.00000 + 9 5PZ 0.78072 0.39036 0.39036 0.00000 + 10 6D 0 0.00272 0.00136 0.00136 0.00000 + 11 6D+1 0.00076 0.00038 0.00038 0.00000 + 12 6D-1 0.00146 0.00073 0.00073 0.00000 + 13 6D+2 0.00910 0.00455 0.00455 0.00000 + 14 6D-2 0.00180 0.00090 0.00090 0.00000 + 15 2 H 1S 0.66263 0.33132 0.33132 0.00000 + 16 2S 0.03837 0.01919 0.01919 0.00000 + 17 3PX 0.04642 0.02321 0.02321 0.00000 + 18 3PY 0.01255 0.00627 0.00627 0.00000 + 19 3PZ 0.02095 0.01048 0.01048 0.00000 + 20 3 Cl 1S 2.00009 1.00005 1.00005 0.00000 + 21 2S 2.00543 1.00271 1.00271 0.00000 + 22 3S 0.96295 0.48147 0.48147 0.00000 + 23 4S 0.97626 0.48813 0.48813 0.00000 + 24 5PX 2.00042 1.00021 1.00021 0.00000 + 25 5PY 1.99885 0.99942 0.99942 0.00000 + 26 5PZ 2.00043 1.00021 1.00021 0.00000 + 27 6PX 1.16335 0.58168 0.58168 0.00000 + 28 6PY 0.60603 0.30301 0.30301 0.00000 + 29 6PZ 1.16934 0.58467 0.58467 0.00000 + 30 7PX 0.83806 0.41903 0.41903 0.00000 + 31 7PY 0.26763 0.13381 0.13381 0.00000 + 32 7PZ 0.83244 0.41622 0.41622 0.00000 + 33 8D 0 0.00938 0.00469 0.00469 0.00000 + 34 8D+1 0.00002 0.00001 0.00001 0.00000 + 35 8D-1 0.01298 0.00649 0.00649 0.00000 + 36 8D+2 0.02813 0.01406 0.01406 0.00000 + 37 8D-2 0.00906 0.00453 0.00453 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.876858 0.350093 0.111261 + 2 H 0.350093 0.468116 -0.037280 + 3 Cl 0.111261 -0.037280 16.806879 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 Cl 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.338212 0.000000 + 2 H 0.219071 0.000000 + 3 Cl 0.119141 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.119141 0.000000 + 3 Cl 0.119141 0.000000 + Electronic spatial extent (au): = 105.0138 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.7660 Y= 0.1286 Z= 0.0000 Tot= 1.7707 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.7742 YY= -16.4970 ZZ= -19.0028 + XY= -2.6627 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6505 YY= 0.9277 ZZ= -1.5782 + XY= -2.6627 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.5488 YYY= 0.8112 ZZZ= 0.0000 XYY= -3.7508 + XXY= 3.7491 XXZ= 0.0000 XZZ= -0.2865 YZZ= 0.9406 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.7334 YYYY= -77.5006 ZZZZ= -18.1216 XXXY= -0.7806 + XXXZ= 0.0000 YYYX= -3.5006 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.8172 XXZZ= -6.3060 YYZZ= -18.2276 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4993 + N-N= 5.073237965498D+01 E-N=-1.374806527339D+03 KE= 5.348404096605D+02 + Symmetry A' KE= 4.840578069955D+02 + Symmetry A" KE= 5.078260266505D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.881969 137.133824 + 2 O -20.642911 29.205608 + 3 O -10.604449 21.793562 + 4 O -8.072683 20.619878 + 5 O -8.067517 20.654428 + 6 O -8.067298 20.655010 + 7 O -1.405594 2.674882 + 8 O -1.060175 3.109998 + 9 O -0.713298 2.043174 + 10 O -0.605678 2.195140 + 11 O -0.592029 2.361467 + 12 O -0.466081 2.432084 + 13 O -0.442345 2.541151 + 14 V 0.104823 2.233535 + 15 V 0.205514 1.219362 + 16 V 0.699670 3.036979 + 17 V 0.746987 3.104418 + 18 V 0.747578 3.042006 + 19 V 0.770906 2.373614 + 20 V 0.821310 3.176852 + 21 V 0.917773 2.433686 + 22 V 0.919318 2.599585 + 23 V 0.956328 2.105136 + 24 V 0.958641 2.097179 + 25 V 1.209226 2.960647 + 26 V 1.245419 3.346319 + 27 V 1.315569 2.958593 + 28 V 1.332114 3.696493 + 29 V 1.541882 2.079381 + 30 V 1.637208 2.379838 + 31 V 2.021872 3.917594 + 32 V 2.389791 4.325121 + 33 V 2.952310 4.240802 + 34 V 3.217578 4.632308 + 35 V 3.242230 4.447518 + 36 V 3.274672 4.727599 + 37 V 3.979487 5.618534 + Total kinetic energy from orbitals= 5.348404096605D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1H1O1\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.96804646\Cl + ,1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A'\HF=-5 + 34.8727071\MP2=-535.2021261\MP3=-535.2168437\PUHF=-534.8727071\PMP2-0= + -535.2021261\MP4SDQ=-535.2211026\CCSD=-535.2210832\CCSD(T)=-535.228989 + \RMSD=9.092e-09\PG=CS [SG(Cl1H1O1)]\\@ + + + Democracy is the recurrent suspicion that more than half of the people + are right more than half of the time. + -- E. B. White + Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:00:06 2019. diff --git a/G09/Molecules/VDZ/HOCl.xyz b/G09/Molecules/VDZ/HOCl.xyz new file mode 100644 index 0000000..f5571d8 --- /dev/null +++ b/G09/Molecules/VDZ/HOCl.xyz @@ -0,0 +1,8 @@ +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/G09/Molecules/VDZ/Li2.inp b/G09/Molecules/VDZ/Li2.inp new file mode 100644 index 0000000..3bd31d2 --- /dev/null +++ b/G09/Molecules/VDZ/Li2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Molecules/VDZ/Li2.out b/G09/Molecules/VDZ/Li2.out new file mode 100644 index 0000000..b4c56d6 --- /dev/null +++ b/G09/Molecules/VDZ/Li2.out @@ -0,0 +1,1273 @@ + Entering Gaussian System, Link 0=g09 + Input=Li2.inp + Output=Li2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39960.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39961. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:00:06 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + Li 1 R + Variables: + R 2.72128 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 7 + AtmWgt= 7.0160045 7.0160045 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 -4.0100000 + NMagM= 3.2564240 3.2564240 + AtZNuc= 3.0000000 3.0000000 + Leave Link 101 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 3 0 0.000000 0.000000 2.721280 + --------------------------------------------------------------------- + Stoichiometry Li2 + Framework group D*H[C*(Li.Li)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 1.360640 + 2 3 0 0.000000 0.000000 -1.360640 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897 + Leave Link 202 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 2.571236842617 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 2.571236842617 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 2.571236842617 + 0.1239000000D+00 0.1000000000D+01 + Atom Li2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -2.571236842617 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li2 Shell 8 S 6 bf 16 - 16 0.000000000000 0.000000000000 -2.571236842617 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -2.571236842617 + 0.2805000000D-01 0.1000000000D+01 + Atom Li2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -2.571236842617 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.571236842617 + 0.2403000000D-01 0.1000000000D+01 + Atom Li2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -2.571236842617 + 0.1239000000D+00 0.1000000000D+01 + There are 8 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 7 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 28 basis functions, 64 primitive gaussians, 30 cartesian basis functions + 3 alpha electrons 3 beta electrons + nuclear repulsion energy 1.7501304918 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 6.19D-03 NBF= 7 1 3 3 1 7 3 3 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 + Leave Link 302 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.8376167032455 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941503. + IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 + LenX= 33507269 LenY= 33505928 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.8598426286236 + DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.8598426286236 IErMin= 1 ErrMin= 1.16D-02 + ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 3.60D-03 + IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.195 Goal= None Shift= 0.000 + GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.19D-03 MaxDP=3.34D-02 OVMax= 9.64D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.8639956660584 Delta-E= -0.004153037435 Rises=F Damp=T + DIIS: error= 6.88D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.8639956660584 IErMin= 2 ErrMin= 6.88D-03 + ErrMax= 6.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 3.60D-03 + IDIUse=3 WtCom= 9.31D-01 WtEn= 6.88D-02 + Coeff-Com: -0.124D+01 0.224D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.116D+01 0.216D+01 + Gap= 0.185 Goal= None Shift= 0.000 + RMSDP=3.69D-03 MaxDP=2.55D-02 DE=-4.15D-03 OVMax= 3.17D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -14.8697453696822 Delta-E= -0.005749703624 Rises=F Damp=F + DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.8697453696822 IErMin= 3 ErrMin= 1.02D-03 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-06 BMatP= 1.15D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 + Coeff-Com: 0.677D+00-0.123D+01 0.155D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.670D+00-0.122D+01 0.155D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=4.66D-04 MaxDP=3.08D-03 DE=-5.75D-03 OVMax= 1.35D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -14.8698191067335 Delta-E= -0.000073737051 Rises=F Damp=F + DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.8698191067335 IErMin= 4 ErrMin= 1.25D-04 + ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 9.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 + Coeff-Com: -0.349D+00 0.637D+00-0.876D+00 0.159D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.349D+00 0.636D+00-0.874D+00 0.159D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=8.97D-05 MaxDP=7.51D-04 DE=-7.37D-05 OVMax= 2.27D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -14.8698209642900 Delta-E= -0.000001857557 Rises=F Damp=F + DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.8698209642900 IErMin= 5 ErrMin= 1.39D-05 + ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 1.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.835D-02-0.155D-01 0.322D-01-0.149D+00 0.112D+01 + Coeff: 0.835D-02-0.155D-01 0.322D-01-0.149D+00 0.112D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=1.20D-05 MaxDP=9.87D-05 DE=-1.86D-06 OVMax= 2.00D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -14.8698209822306 Delta-E= -0.000000017941 Rises=F Damp=F + DIIS: error= 3.01D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.8698209822306 IErMin= 6 ErrMin= 3.01D-06 + ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 1.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-02-0.321D-02 0.573D-03 0.242D-01-0.362D+00 0.134D+01 + Coeff: 0.181D-02-0.321D-02 0.573D-03 0.242D-01-0.362D+00 0.134D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=2.32D-06 MaxDP=1.35D-05 DE=-1.79D-08 OVMax= 4.18D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -14.8698209828652 Delta-E= -0.000000000635 Rises=F Damp=F + DIIS: error= 3.92D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.8698209828652 IErMin= 7 ErrMin= 3.92D-07 + ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-13 BMatP= 5.70D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-02-0.203D-02 0.382D-02-0.129D-01 0.101D+00-0.388D+00 + Coeff-Com: 0.130D+01 + Coeff: 0.110D-02-0.203D-02 0.382D-02-0.129D-01 0.101D+00-0.388D+00 + Coeff: 0.130D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=2.92D-07 MaxDP=1.55D-06 DE=-6.35D-10 OVMax= 4.63D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -14.8698209828747 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 5.40D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -14.8698209828747 IErMin= 8 ErrMin= 5.40D-08 + ErrMax= 5.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-14 BMatP= 9.20D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.878D-05-0.115D-04-0.207D-03 0.138D-02-0.178D-01 0.847D-01 + Coeff-Com: -0.412D+00 0.134D+01 + Coeff: 0.878D-05-0.115D-04-0.207D-03 0.138D-02-0.178D-01 0.847D-01 + Coeff: -0.412D+00 0.134D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=4.94D-08 MaxDP=4.01D-07 DE=-9.44D-12 OVMax= 8.98D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -14.8698209828750 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.68D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -14.8698209828750 IErMin= 9 ErrMin= 2.68D-09 + ErrMax= 2.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-17 BMatP= 3.20D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.315D-05-0.614D-05 0.282D-04-0.139D-03 0.167D-02-0.811D-02 + Coeff-Com: 0.412D-01-0.163D+00 0.113D+01 + Coeff: 0.315D-05-0.614D-05 0.282D-04-0.139D-03 0.167D-02-0.811D-02 + Coeff: 0.412D-01-0.163D+00 0.113D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=2.31D-09 MaxDP=2.10D-08 DE=-2.95D-13 OVMax= 4.14D-08 + + SCF Done: E(ROHF) = -14.8698209829 A.U. after 9 cycles + NFock= 9 Conv=0.23D-08 -V/T= 1.9964 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.492427837502D+01 PE=-3.801060538843D+01 EE= 6.466375538696D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.93D-04 + Largest core mixing into a valence orbital is 2.72D-04 + Largest valence mixing into a core orbital is 3.93D-04 + Largest core mixing into a valence orbital is 2.72D-04 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 3 NBE= 3 NFC= 2 NFV= 0 + NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25 + Singles contribution to E2= -0.1511278006D-17 + Leave Link 801 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33371148 + LASXX= 1104 LTotXX= 1104 LenRXX= 2406 + LTotAB= 1302 MaxLAS= 7332 LenRXY= 0 + NonZer= 3510 LenScr= 720896 LnRSAI= 7332 + LnScr1= 720896 LExtra= 0 Total= 1451530 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 1 LenV= 33371148 + LASXX= 1104 LTotXX= 1104 LenRXX= 2296 + LTotAB= 1192 MaxLAS= 7332 LenRXY= 0 + NonZer= 3400 LenScr= 720896 LnRSAI= 7332 + LnScr1= 720896 LExtra= 0 Total= 1451420 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3216344543D-01 E2= -0.1911424679D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1015954450D+01 + E2 = -0.1911424679D-01 EUMP2 = -0.14888935229670D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14888935230D+02 + Leave Link 804 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.71491439D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.6080396D-03 conv= 1.00D-05. + RLE energy= -0.0185186240 + E3= -0.65343638D-02 EROMP3= -0.14895469593D+02 + E4(SDQ)= -0.27975903D-02 ROMP4(SDQ)= -0.14898267184D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18499467E-01 E(Corr)= -14.888320450 + NORM(A)= 0.10148852D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.7986649D-02 conv= 1.00D-05. + RLE energy= -0.0190412261 + DE(Corr)= -0.24845938E-01 E(CORR)= -14.894666921 Delta=-6.35D-03 + NORM(A)= 0.10158296D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4940795D-02 conv= 1.00D-05. + RLE energy= -0.0206087892 + DE(Corr)= -0.25085560E-01 E(CORR)= -14.894906542 Delta=-2.40D-04 + NORM(A)= 0.10190752D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.5354868D-02 conv= 1.00D-05. + RLE energy= 0.0353304174 + DE(Corr)= -0.25867596E-01 E(CORR)= -14.895688579 Delta=-7.82D-04 + NORM(A)= 0.11688686D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2671571D-01 conv= 1.00D-05. + RLE energy= -0.0206672004 + DE(Corr)= 0.81961391E-02 E(CORR)= -14.861624844 Delta= 3.41D-02 + NORM(A)= 0.10195397D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.4514909D-02 conv= 1.00D-05. + RLE energy= -0.0339787783 + DE(Corr)= -0.25961526E-01 E(CORR)= -14.895782509 Delta=-3.42D-02 + NORM(A)= 0.10664931D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4264942D-02 conv= 1.00D-05. + RLE energy= -0.0316900423 + DE(Corr)= -0.32336152E-01 E(CORR)= -14.902157135 Delta=-6.37D-03 + NORM(A)= 0.10551464D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.6803223D-03 conv= 1.00D-05. + RLE energy= -0.0308306948 + DE(Corr)= -0.31232490E-01 E(CORR)= -14.901053473 Delta= 1.10D-03 + NORM(A)= 0.10512816D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6422387D-04 conv= 1.00D-05. + RLE energy= -0.0309035270 + DE(Corr)= -0.30822954E-01 E(CORR)= -14.900643937 Delta= 4.10D-04 + NORM(A)= 0.10515708D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.8772988D-04 conv= 1.00D-05. + RLE energy= -0.0308123817 + DE(Corr)= -0.30856842E-01 E(CORR)= -14.900677824 Delta=-3.39D-05 + NORM(A)= 0.10511576D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4965628D-05 conv= 1.00D-05. + RLE energy= -0.0308119395 + DE(Corr)= -0.30812557E-01 E(CORR)= -14.900633540 Delta= 4.43D-05 + NORM(A)= 0.10511541D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2169422D-05 conv= 1.00D-05. + RLE energy= -0.0308123011 + DE(Corr)= -0.30812118E-01 E(CORR)= -14.900633101 Delta= 4.39D-07 + NORM(A)= 0.10511563D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9935930D-06 conv= 1.00D-05. + RLE energy= -0.0308124134 + DE(Corr)= -0.30812354E-01 E(CORR)= -14.900633337 Delta=-2.36D-07 + NORM(A)= 0.10511567D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9231237D-07 conv= 1.00D-05. + RLE energy= -0.0308123485 + DE(Corr)= -0.30812395E-01 E(CORR)= -14.900633378 Delta=-4.09D-08 + NORM(A)= 0.10511564D+01 + CI/CC converged in 14 iterations to DelEn=-4.09D-08 Conv= 1.00D-07 ErrA1= 9.92D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 3 3 6 6 -0.117612D+00 + ABAB 3 3 5 5 -0.117612D+00 + Largest amplitude= 1.18D-01 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.14900633378D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) + (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -2.44881 -2.44853 -0.17944 + Alpha virt. eigenvalues -- 0.00778 0.03237 0.03237 0.04457 0.06668 + Alpha virt. eigenvalues -- 0.06668 0.08454 0.14299 0.16330 0.16330 + Alpha virt. eigenvalues -- 0.17604 0.21560 0.21560 0.25449 0.32769 + Alpha virt. eigenvalues -- 0.34455 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0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.01602 + 2 2S -0.03013 0.07691 + 3 3S -0.05106 0.07733 0.07824 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.02020 -0.02844 -0.02881 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00272 -0.00051 -0.00059 0.00000 0.00000 + 10 6D 0 -0.00278 0.00191 0.00198 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.01779 -0.03439 -0.02719 0.00000 0.00000 + 16 2S -0.03439 0.07689 0.07743 0.00000 0.00000 + 17 3S -0.02719 0.07743 0.07767 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00921 0.02849 0.02855 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00342 0.00053 0.00044 0.00000 0.00000 + 24 6D 0 0.00138 0.00193 0.00188 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.01061 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00022 0.00000 0.00000 0.00002 + 10 6D 0 -0.00073 0.00000 0.00000 -0.00003 0.00006 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00921 0.00000 0.00000 -0.00342 0.00138 + 16 2S -0.02849 0.00000 0.00000 -0.00053 0.00193 + 17 3S -0.02855 0.00000 0.00000 -0.00044 0.00188 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.01049 0.00000 0.00000 -0.00015 0.00069 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ -0.00015 0.00000 0.00000 0.00001 0.00000 + 24 6D 0 -0.00069 0.00000 0.00000 0.00000 0.00004 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 1.01602 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03013 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05106 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02020 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00272 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00278 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.07691 + 17 3S 0.07733 0.07824 + 18 4PX 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.02844 0.02881 0.00000 0.00000 0.01061 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00051 0.00059 0.00000 0.00000 0.00022 + 24 6D 0 0.00191 0.00198 0.00000 0.00000 0.00073 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.00000 + 22 5PY 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00002 + 24 6D 0 0.00000 0.00000 0.00003 0.00006 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00000 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 2.03203 + 2 2S -0.00786 0.15382 + 3 3S -0.01613 0.13320 0.15649 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 -0.00374 -0.00418 0.00000 0.00000 + 16 2S -0.00374 0.06233 0.07877 0.00000 0.00000 + 17 3S -0.00418 0.07877 0.10721 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00203 0.02760 0.01964 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00081 0.00064 0.00053 0.00000 0.00000 + 24 6D 0 0.00037 0.00105 0.00036 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.02122 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00028 0.00000 0.00000 0.00005 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00011 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S -0.00203 0.00000 0.00000 0.00081 0.00037 + 16 2S 0.02760 0.00000 0.00000 0.00064 0.00105 + 17 3S 0.01964 0.00000 0.00000 0.00053 0.00036 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00766 0.00000 0.00000 0.00000 0.00021 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 24 6D 0 0.00021 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 2.03203 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.00786 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.01613 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.15382 + 17 3S 0.13320 0.15649 + 18 4PX 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02122 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00028 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.00000 + 22 5PY 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00005 + 24 6D 0 0.00000 0.00000 0.00000 0.00011 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00000 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99928 0.99964 0.99964 0.00000 + 2 2S 0.44581 0.22291 0.22291 0.00000 + 3 3S 0.47589 0.23795 0.23795 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.07459 0.03730 0.03730 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00232 0.00116 0.00116 0.00000 + 10 6D 0 0.00211 0.00106 0.00106 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 1.99928 0.99964 0.99964 0.00000 + 16 2S 0.44581 0.22291 0.22291 0.00000 + 17 3S 0.47589 0.23795 0.23795 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.07459 0.03730 0.03730 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00232 0.00116 0.00116 0.00000 + 24 6D 0 0.00211 0.00106 0.00106 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.582701 0.417299 + 2 Li 0.417299 2.582701 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Electronic spatial extent (au): = 65.7038 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.3032 YY= -16.3032 ZZ= -2.4132 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.6300 YY= -4.6300 ZZ= 9.2600 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -82.2995 YYYY= -82.2995 ZZZZ= -117.7102 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.4332 XXZZ= -38.7077 YYZZ= -38.7077 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.750130491837D+00 E-N=-3.801060534651D+01 KE= 1.492427837502D+01 + Symmetry AG KE= 7.698108450038D+00 + Symmetry B1G KE=-1.469424006434D-53 + Symmetry B2G KE= 4.865770321790D-34 + Symmetry B3G KE= 4.865770321790D-34 + Symmetry AU KE= 1.194117468439D-53 + Symmetry B1U KE= 7.226169924986D+00 + Symmetry B2U KE= 2.763197646647D-35 + Symmetry B3U KE= 2.763197646647D-35 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -2.448813 3.609786 + 2 (SGU)--O -2.448532 3.613085 + 3 (SGG)--O -0.179443 0.239268 + 4 (SGU)--V 0.007776 0.100589 + 5 (PIU)--V 0.032371 0.068150 + 6 (PIU)--V 0.032371 0.068150 + 7 (SGG)--V 0.044574 0.088993 + 8 (PIG)--V 0.066681 0.081398 + 9 (PIG)--V 0.066681 0.081398 + 10 (SGU)--V 0.084541 0.221283 + 11 (SGG)--V 0.142993 0.231096 + 12 (PIU)--V 0.163295 0.288465 + 13 (PIU)--V 0.163295 0.288465 + 14 (SGG)--V 0.176038 0.301260 + 15 (PIG)--V 0.215600 0.368475 + 16 (PIG)--V 0.215600 0.368475 + 17 (SGU)--V 0.254492 0.374110 + 18 (SGU)--V 0.327687 0.434137 + 19 (DLTG)--V 0.344546 0.400625 + 20 (DLTG)--V 0.344546 0.400625 + 21 (PIU)--V 0.371633 0.448023 + 22 (PIU)--V 0.371633 0.448023 + 23 (DLTU)--V 0.421687 0.482605 + 24 (DLTU)--V 0.421687 0.482605 + 25 (SGG)--V 0.477952 0.591360 + 26 (PIG)--V 0.543484 0.638073 + 27 (PIG)--V 0.543484 0.638073 + 28 (SGU)--V 0.878655 1.266375 + Total kinetic energy from orbitals= 1.492427837502D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 Li(7) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Li2\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Ver + sion=ES64L-G09RevD.01\State=1-SGG\HF=-14.869821\MP2=-14.8889352\MP3=-1 + 4.8954696\PUHF=-14.869821\PMP2-0=-14.8889352\MP4SDQ=-14.8982672\CCSD=- + 14.9006334\CCSD(T)=-14.9006334\RMSD=2.309e-09\PG=D*H [C*(Li1.Li1)]\\@ + + + FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, + WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... + AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, + KNOW NOT WHICH WAY TO CLEERE THEMSELVES... + BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... + AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, + FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, + FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... + LEVIATHAN + Job cpu time: 0 days 0 hours 0 minutes 3.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:00:12 2019. diff --git a/G09/Molecules/VDZ/Li2.xyz b/G09/Molecules/VDZ/Li2.xyz new file mode 100644 index 0000000..b5c5ead --- /dev/null +++ b/G09/Molecules/VDZ/Li2.xyz @@ -0,0 +1,5 @@ +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Molecules/VDZ/LiF.inp b/G09/Molecules/VDZ/LiF.inp new file mode 100644 index 0000000..bd03267 --- /dev/null +++ b/G09/Molecules/VDZ/LiF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/G09/Molecules/VDZ/LiF.out b/G09/Molecules/VDZ/LiF.out new file mode 100644 index 0000000..9050ecd --- /dev/null +++ b/G09/Molecules/VDZ/LiF.out @@ -0,0 +1,1278 @@ + Entering Gaussian System, Link 0=g09 + Input=LiF.inp + Output=LiF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39962.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39963. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:00:12 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + F 1 LiF + Variables: + LiF 1.5636 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 19 + AtmWgt= 7.0160045 18.9984033 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.6288670 + AtZNuc= 3.0000000 9.0000000 + Leave Link 101 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.563596 + --------------------------------------------------------------------- + Stoichiometry FLi + Framework group C*V[C*(LiF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 -1.172697 + 2 9 0 0.000000 0.000000 0.390899 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 + Leave Link 202 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 5 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.216075670803 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.216075670803 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.216075670803 + 0.1239000000D+00 0.1000000000D+01 + Atom F2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 0.738691890268 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 0.738691890268 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 0.738691890268 + 0.3897000000D+00 0.1000000000D+01 + Atom F2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 0.738691890268 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 0.738691890268 + 0.3471000000D+00 0.1000000000D+01 + Atom F2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 0.738691890268 + 0.1640000000D+01 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 6 symmetry adapted cartesian basis functions of B1 symmetry. + There are 6 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 6 symmetry adapted basis functions of B1 symmetry. + There are 6 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 65 primitive gaussians, 30 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 9.1377746107 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 28 RedAO= T EigKep= 1.11D-01 NBF= 14 2 6 6 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 + Leave Link 302 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -106.975901729187 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941515. + IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 + LenX= 33485505 LenY= 33484164 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -106.869585580642 + DIIS: error= 5.71D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -106.869585580642 IErMin= 1 ErrMin= 5.71D-02 + ErrMax= 5.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 + IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.314 Goal= None Shift= 0.000 + GapD= 0.314 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.06D-02 MaxDP=1.18D-01 OVMax= 1.30D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -106.909870661279 Delta-E= -0.040285080637 Rises=F Damp=T + DIIS: error= 1.79D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -106.909870661279 IErMin= 2 ErrMin= 1.79D-02 + ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-03 BMatP= 1.23D-01 + IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01 + Coeff-Com: -0.202D+00 0.120D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.166D+00 0.117D+01 + Gap= 0.460 Goal= None Shift= 0.000 + RMSDP=1.49D-03 MaxDP=1.38D-02 DE=-4.03D-02 OVMax= 5.30D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -106.945070430466 Delta-E= -0.035199769187 Rises=F Damp=F + DIIS: error= 1.15D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -106.945070430466 IErMin= 3 ErrMin= 1.15D-03 + ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-05 BMatP= 9.53D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 + Coeff-Com: -0.445D-02-0.487D-01 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.440D-02-0.482D-01 0.105D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.07D-04 MaxDP=1.84D-03 DE=-3.52D-02 OVMax= 2.18D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -106.945120018242 Delta-E= -0.000049587776 Rises=F Damp=F + DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -106.945120018242 IErMin= 4 ErrMin= 2.54D-04 + ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 5.51D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Coeff-Com: 0.608D-02-0.496D-03-0.262D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.606D-02-0.495D-03-0.261D+00 0.126D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=5.62D-05 MaxDP=4.92D-04 DE=-4.96D-05 OVMax= 9.95D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -106.945122836133 Delta-E= -0.000002817892 Rises=F Damp=F + DIIS: error= 4.43D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -106.945122836133 IErMin= 5 ErrMin= 4.43D-05 + ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 2.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01 + Coeff: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.33D-05 MaxDP=1.00D-04 DE=-2.82D-06 OVMax= 2.63D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -106.945122945822 Delta-E= -0.000000109689 Rises=F Damp=F + DIIS: error= 6.61D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -106.945122945822 IErMin= 6 ErrMin= 6.61D-06 + ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-10 BMatP= 4.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01 + Coeff: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.34D-06 MaxDP=2.16D-05 DE=-1.10D-07 OVMax= 4.86D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -106.945122948788 Delta-E= -0.000000002966 Rises=F Damp=F + DIIS: error= 7.83D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -106.945122948788 IErMin= 7 ErrMin= 7.83D-07 + ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 8.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00 + Coeff-Com: 0.119D+01 + Coeff: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00 + Coeff: 0.119D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.99D-07 MaxDP=3.00D-06 DE=-2.97D-09 OVMax= 6.61D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -106.945122948843 Delta-E= -0.000000000054 Rises=F Damp=F + DIIS: error= 2.08D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -106.945122948843 IErMin= 8 ErrMin= 2.08D-07 + ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-13 BMatP= 1.76D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01 + Coeff-Com: -0.468D+00 0.140D+01 + Coeff: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01 + Coeff: -0.468D+00 0.140D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=5.62D-08 MaxDP=5.86D-07 DE=-5.44D-11 OVMax= 1.18D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -106.945122948845 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.34D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -106.945122948845 IErMin= 9 ErrMin= 3.34D-08 + ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 7.14D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02 + Coeff-Com: 0.492D-01-0.387D+00 0.134D+01 + Coeff: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02 + Coeff: 0.492D-01-0.387D+00 0.134D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.71D-08 MaxDP=1.87D-07 DE=-2.00D-12 OVMax= 2.59D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -106.945122948845 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.81D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -106.945122948845 IErMin=10 ErrMin= 1.81D-09 + ErrMax= 1.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-16 BMatP= 2.97D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03 + Coeff-Com: -0.210D-02 0.483D-01-0.239D+00 0.119D+01 + Coeff: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03 + Coeff: -0.210D-02 0.483D-01-0.239D+00 0.119D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.57D-09 MaxDP=1.62D-08 DE=-2.98D-13 OVMax= 1.71D-08 + + SCF Done: E(ROHF) = -106.945122949 A.U. after 10 cycles + NFock= 10 Conv=0.16D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.069301505846D+02 PE=-2.763981175913D+02 EE= 5.338506944722D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.73D-04 + Largest core mixing into a valence orbital is 2.30D-04 + Largest valence mixing into a core orbital is 5.73D-04 + Largest core mixing into a valence orbital is 2.30D-04 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 6 NBE= 6 NFC= 2 NFV= 0 + NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22 + Singles contribution to E2= -0.1282984538D-17 + Leave Link 801 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33372022 + LASXX= 7805 LTotXX= 7805 LenRXX= 7805 + LTotAB= 9237 MaxLAS= 48360 LenRXY= 48360 + NonZer= 52728 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 777061 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33372022 + LASXX= 7805 LTotXX= 7805 LenRXX= 48360 + LTotAB= 6635 MaxLAS= 48360 LenRXY= 6635 + NonZer= 52728 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 775891 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6465460842D-02 E2= -0.2855554908D-01 + alpha-beta T2 = 0.3319188385D-01 E2= -0.1497305854D+00 + beta-beta T2 = 0.6465460842D-02 E2= -0.2855554908D-01 + ANorm= 0.1022801450D+01 + E2 = -0.2068416836D+00 EUMP2 = -0.10715196463243D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715196463D+03 + Leave Link 804 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= -0.43950007D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5553734D-02 conv= 1.00D-05. + RLE energy= -0.2065146316 + E3= 0.47225706D-02 EROMP3= -0.10714724206D+03 + E4(SDQ)= -0.60101701D-02 ROMP4(SDQ)= -0.10715325223D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20651411 E(Corr)= -107.15163706 + NORM(A)= 0.10227188D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7265901D-01 conv= 1.00D-05. + RLE energy= -0.2058292377 + DE(Corr)= -0.20142802 E(CORR)= -107.14655097 Delta= 5.09D-03 + NORM(A)= 0.10223724D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4367341D-01 conv= 1.00D-05. + RLE energy= -0.2064033822 + DE(Corr)= -0.20215432 E(CORR)= -107.14727727 Delta=-7.26D-04 + NORM(A)= 0.10226940D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1694341D-01 conv= 1.00D-05. + RLE energy= 0.5769039504 + DE(Corr)= -0.20313994 E(CORR)= -107.14826289 Delta=-9.86D-04 + NORM(A)= 0.46425851D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6454641D+01 conv= 1.00D-05. + RLE energy= -0.2072641348 + DE(Corr)= 0.47154035E-01 E(CORR)= -106.89796891 Delta= 2.50D-01 + NORM(A)= 0.10232297D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0762251D-01 conv= 1.00D-05. + RLE energy= -0.2079155583 + DE(Corr)= -0.20376956 E(CORR)= -107.14889251 Delta=-2.51D-01 + NORM(A)= 0.10250661D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.0598287D-02 conv= 1.00D-05. + RLE energy= -0.2077416999 + DE(Corr)= -0.20660872 E(CORR)= -107.15173167 Delta=-2.84D-03 + NORM(A)= 0.10251518D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.1476993D-02 conv= 1.00D-05. + RLE energy= -0.2074531938 + DE(Corr)= -0.20671407 E(CORR)= -107.15183701 Delta=-1.05D-04 + NORM(A)= 0.10253684D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7066382D-02 conv= 1.00D-05. + RLE energy= -0.2072830085 + DE(Corr)= -0.20687750 E(CORR)= -107.15200045 Delta=-1.63D-04 + NORM(A)= 0.10255634D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.1410017D-03 conv= 1.00D-05. + RLE energy= -0.2070982568 + DE(Corr)= -0.20698130 E(CORR)= -107.15210425 Delta=-1.04D-04 + NORM(A)= 0.10258157D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.0270105D-04 conv= 1.00D-05. + RLE energy= -0.2070978021 + DE(Corr)= -0.20709924 E(CORR)= -107.15222218 Delta=-1.18D-04 + NORM(A)= 0.10258206D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.9992790D-04 conv= 1.00D-05. + RLE energy= -0.2070978690 + DE(Corr)= -0.20709828 E(CORR)= -107.15222122 Delta= 9.60D-07 + NORM(A)= 0.10258227D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.6009722D-05 conv= 1.00D-05. + RLE energy= -0.2070981562 + DE(Corr)= -0.20709862 E(CORR)= -107.15222157 Delta=-3.41D-07 + NORM(A)= 0.10258228D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.9016768D-05 conv= 1.00D-05. + RLE energy= -0.2070983980 + DE(Corr)= -0.20709854 E(CORR)= -107.15222149 Delta= 7.19D-08 + NORM(A)= 0.10258224D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.7320270D-05 conv= 1.00D-05. + RLE energy= -0.2070984428 + DE(Corr)= -0.20709844 E(CORR)= -107.15222139 Delta= 1.01D-07 + NORM(A)= 0.10258221D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.9620415D-06 conv= 1.00D-05. + RLE energy= -0.2070984225 + DE(Corr)= -0.20709844 E(CORR)= -107.15222138 Delta= 8.05D-09 + NORM(A)= 0.10258221D+01 + CI/CC converged in 16 iterations to DelEn= 8.05D-09 Conv= 1.00D-07 ErrA1= 9.96D-06 Conv= 1.00D-05 + Largest amplitude= 4.25D-02 + Time for triples= 3.90 seconds. + T4(CCSD)= -0.36128107D-02 + T5(CCSD)= 0.90866852D-03 + CCSD(T)= -0.10715492553D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444 + Alpha occ. eigenvalues -- -0.46444 + Alpha virt. eigenvalues -- -0.00249 0.04971 0.04971 0.08732 0.15564 + Alpha virt. eigenvalues -- 0.19219 0.19219 0.29706 0.36554 0.36554 + Alpha virt. eigenvalues -- 0.43840 0.43840 0.54092 1.67281 1.79451 + Alpha virt. eigenvalues -- 1.79451 2.61121 4.13516 4.15946 4.15946 + Alpha virt. eigenvalues -- 4.16190 4.16190 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444 + 1 1 Li 1S 0.00018 0.99729 -0.07171 0.11227 0.00000 + 2 2S 0.00114 0.01000 0.03112 -0.09792 0.00000 + 3 3S -0.00031 -0.00427 0.00077 0.06022 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.13169 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00127 -0.00758 0.04112 -0.07601 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00882 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00031 0.00341 -0.00482 0.05975 0.00000 + 10 6D 0 0.00069 -0.00131 0.01209 0.02652 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.06648 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.99711 -0.00594 -0.23055 -0.01484 0.00000 + 16 2S 0.01485 0.01128 0.48318 0.04602 0.00000 + 17 3S -0.00404 0.01381 0.56437 0.03397 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.62720 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00038 -0.01012 -0.02386 0.63289 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.46222 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00045 -0.00328 -0.02666 0.49894 0.00000 + 24 6D 0 0.00003 0.00107 0.00371 -0.00939 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00815 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O V V V V + Eigenvalues -- -0.46444 -0.00249 0.04971 0.04971 0.08732 + 1 1 Li 1S 0.00000 -0.13091 0.00000 0.00000 -0.09223 + 2 2S 0.00000 -0.05440 0.00000 0.00000 0.01936 + 3 3S 0.00000 0.88774 0.00000 0.00000 0.45503 + 4 4PX 0.00000 0.00000 -0.02572 0.00000 0.00000 + 5 4PY 0.13169 0.00000 0.00000 -0.02572 0.00000 + 6 4PZ 0.00000 -0.19383 0.00000 0.00000 -0.43058 + 7 5PX 0.00000 0.00000 1.00988 0.00000 0.00000 + 8 5PY -0.00882 0.00000 0.00000 1.00988 0.00000 + 9 5PZ 0.00000 -0.41549 0.00000 0.00000 1.07944 + 10 6D 0 0.00000 0.03108 0.00000 0.00000 -0.14983 + 11 6D+1 0.00000 0.00000 -0.10167 0.00000 0.00000 + 12 6D-1 0.06648 0.00000 0.00000 -0.10167 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00590 0.00000 0.00000 0.01854 + 16 2S 0.00000 -0.01128 0.00000 0.00000 -0.05984 + 17 3S 0.00000 -0.02899 0.00000 0.00000 -0.01237 + 18 4PX 0.00000 0.00000 -0.07113 0.00000 0.00000 + 19 4PY 0.62720 0.00000 0.00000 -0.07113 0.00000 + 20 4PZ 0.00000 0.02029 0.00000 0.00000 -0.01272 + 21 5PX 0.00000 0.00000 -0.05412 0.00000 0.00000 + 22 5PY 0.46222 0.00000 0.00000 -0.05412 0.00000 + 23 5PZ 0.00000 0.02550 0.00000 0.00000 -0.08638 + 24 6D 0 0.00000 -0.00075 0.00000 0.00000 0.00012 + 25 6D+1 0.00000 0.00000 0.00012 0.00000 0.00000 + 26 6D-1 -0.00815 0.00000 0.00000 0.00012 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.15564 0.19219 0.19219 0.29706 0.36554 + 1 1 Li 1S 0.03207 0.00000 0.00000 0.02991 0.00000 + 2 2S 1.60901 0.00000 0.00000 1.10077 0.00000 + 3 3S -1.53571 0.00000 0.00000 -0.78235 0.00000 + 4 4PX 0.00000 1.23746 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 1.23746 0.00000 0.00000 + 6 4PZ -0.66650 0.00000 0.00000 0.77023 0.00000 + 7 5PX 0.00000 -0.78386 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.78386 0.00000 0.00000 + 9 5PZ 0.30231 0.00000 0.00000 -0.48644 0.00000 + 10 6D 0 0.16983 0.00000 0.00000 -0.62843 0.00000 + 11 6D+1 0.00000 -0.26872 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.26872 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.99976 + 15 2 F 1S -0.00797 0.00000 0.00000 0.02610 0.00000 + 16 2S 0.02115 0.00000 0.00000 -0.06357 0.00000 + 17 3S 0.00203 0.00000 0.00000 -0.07772 0.00000 + 18 4PX 0.00000 -0.09795 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.09795 0.00000 0.00000 + 20 4PZ 0.02033 0.00000 0.00000 0.14424 0.00000 + 21 5PX 0.00000 -0.08577 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.08577 0.00000 0.00000 + 23 5PZ 0.03129 0.00000 0.00000 0.22474 0.00000 + 24 6D 0 -0.00119 0.00000 0.00000 -0.00421 0.00000 + 25 6D+1 0.00000 -0.00406 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00406 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00631 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.36554 0.43840 0.43840 0.54092 1.67281 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.05455 0.18496 + 2 2S 0.00000 0.00000 0.00000 1.07437 0.34479 + 3 3S 0.00000 0.00000 0.00000 -0.40862 -0.25784 + 4 4PX 0.00000 0.46045 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.46045 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 1.30640 0.14678 + 7 5PX 0.00000 -0.14188 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.14188 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -0.40378 -0.15601 + 10 6D 0 0.00000 0.00000 0.00000 1.13959 -0.14594 + 11 6D+1 0.00000 1.08956 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 1.08956 0.00000 0.00000 + 13 6D+2 0.99976 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.09240 0.00663 + 16 2S 0.00000 0.00000 0.00000 -0.05113 -0.06356 + 17 3S 0.00000 0.00000 0.00000 -1.28180 0.04499 + 18 4PX 0.00000 -0.19568 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.19568 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00748 -0.95989 + 21 5PX 0.00000 -0.43421 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.43421 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.25408 1.13117 + 24 6D 0 0.00000 0.00000 0.00000 -0.00691 0.00423 + 25 6D+1 0.00000 -0.00366 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00366 0.00000 0.00000 + 27 6D+2 0.00631 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.79451 1.79451 2.61121 4.13516 4.15946 + 1 1 Li 1S 0.00000 0.00000 -0.12911 -0.01870 0.00000 + 2 2S 0.00000 0.00000 -0.84508 -0.00005 0.00000 + 3 3S 0.00000 0.00000 0.23921 0.00239 0.00000 + 4 4PX 0.00000 -0.34599 0.00000 0.00000 0.00000 + 5 4PY -0.34599 0.00000 0.00000 0.00000 0.07693 + 6 4PZ 0.00000 0.00000 -0.96548 -0.01891 0.00000 + 7 5PX 0.00000 0.07147 0.00000 0.00000 0.00000 + 8 5PY 0.07147 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6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.126285 0.250996 + 2 F 0.250996 9.371723 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 F 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.622719 0.000000 + 2 F -0.622719 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.622719 0.000000 + 2 F -0.622719 0.000000 + Electronic spatial extent (au): = 30.6435 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -6.4709 Tot= 6.4709 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.1255 YY= -7.1255 ZZ= -0.5438 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.1939 YY= -2.1939 ZZ= 4.3877 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -12.1240 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.3344 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.3344 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -7.0803 YYYY= -7.0803 ZZZZ= -6.8546 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.3601 XXZZ= -3.6590 YYZZ= -3.6590 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.137774610674D+00 E-N=-2.763981176138D+02 KE= 1.069301505846D+02 + Symmetry A1 KE= 9.551602262522D+01 + Symmetry A2 KE= 5.656424801199D-52 + Symmetry B1 KE= 5.707063979688D+00 + Symmetry B2 KE= 5.707063979688D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.113395 37.250293 + 2 O -2.444801 3.597919 + 3 O -1.372779 3.895708 + 4 O -0.489052 3.014091 + 5 O -0.464444 2.853532 + 6 O -0.464444 2.853532 + 7 V -0.002487 0.121686 + 8 V 0.049706 0.101587 + 9 V 0.049706 0.101587 + 10 V 0.087324 0.146697 + 11 V 0.155635 0.297985 + 12 V 0.192195 0.408336 + 13 V 0.192195 0.408336 + 14 V 0.297058 0.587255 + 15 V 0.365540 0.433923 + 16 V 0.365540 0.433923 + 17 V 0.438402 0.759709 + 18 V 0.438402 0.759709 + 19 V 0.540921 1.026475 + 20 V 1.672815 4.882938 + 21 V 1.794511 4.825963 + 22 V 1.794511 4.825963 + 23 V 2.611207 5.832168 + 24 V 4.135157 5.745569 + 25 V 4.159457 5.761203 + 26 V 4.159457 5.761203 + 27 V 4.161900 5.745859 + 28 V 4.161900 5.745859 + Total kinetic energy from orbitals= 1.069301505846D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1Li1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107.1519646\MP3 + =-107.1472421\PUHF=-106.9451229\PMP2-0=-107.1519646\MP4SDQ=-107.153252 + 2\CCSD=-107.1522214\CCSD(T)=-107.1549255\RMSD=1.566e-09\PG=C*V [C*(Li1 + F1)]\\@ + + + SUPPORT THE RIGHT TO ARM BEARS! + (ADD A CLAWS TO THE BILL OF RIGHTS) + Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:00:32 2019. diff --git a/G09/Molecules/VDZ/LiF.xyz b/G09/Molecules/VDZ/LiF.xyz new file mode 100644 index 0000000..e63c816 --- /dev/null +++ b/G09/Molecules/VDZ/LiF.xyz @@ -0,0 +1,5 @@ +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/G09/Molecules/VDZ/LiH.inp b/G09/Molecules/VDZ/LiH.inp new file mode 100644 index 0000000..ce99fcb --- /dev/null +++ b/G09/Molecules/VDZ/LiH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Molecules/VDZ/LiH.out b/G09/Molecules/VDZ/LiH.out new file mode 100644 index 0000000..db88e58 --- /dev/null +++ b/G09/Molecules/VDZ/LiH.out @@ -0,0 +1,939 @@ + Entering Gaussian System, Link 0=g09 + Input=LiH.inp + Output=LiH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39965.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39966. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:00:32 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + H 1 R + Variables: + R 1.61453 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 1 + AtmWgt= 7.0160045 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.7928460 + AtZNuc= 3.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.614530 + --------------------------------------------------------------------- + Stoichiometry HLi + Framework group C*V[C*(HLi)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.403632 + 2 1 0 0.000000 0.000000 -1.210897 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 + Leave Link 202 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.762754751051 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.762754751051 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.762754751051 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.762754751051 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.762754751051 + 0.1239000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.288264253153 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.288264253153 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.288264253153 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 39 primitive gaussians, 20 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.9832780444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -8.03659501417591 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868312. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.95916214514664 + DIIS: error= 2.93D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.95916214514664 IErMin= 1 ErrMin= 2.93D-02 + ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02 + IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.263 Goal= None Shift= 0.000 + GapD= 0.263 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.62D-03 MaxDP=9.83D-02 OVMax= 1.10D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -7.97033571693368 Delta-E= -0.011173571787 Rises=F Damp=T + DIIS: error= 1.51D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.97033571693368 IErMin= 2 ErrMin= 1.51D-02 + ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 1.05D-02 + IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01 + Coeff-Com: -0.118D+01 0.218D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.101D+01 0.201D+01 + Gap= 0.293 Goal= None Shift= 0.000 + RMSDP=4.73D-03 MaxDP=5.70D-02 DE=-1.12D-02 OVMax= 2.34D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.98358924588269 Delta-E= -0.013253528949 Rises=F Damp=F + DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.98358924588269 IErMin= 3 ErrMin= 1.08D-03 + ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 3.14D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 + Coeff-Com: 0.550D+00-0.102D+01 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.545D+00-0.101D+01 0.147D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=5.41D-04 MaxDP=3.50D-03 DE=-1.33D-02 OVMax= 1.16D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -7.98367577643759 Delta-E= -0.000086530555 Rises=F Damp=F + DIIS: error= 3.29D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.98367577643759 IErMin= 4 ErrMin= 3.29D-04 + ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-07 BMatP= 1.01D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.270D+00 0.508D+00-0.104D+01 0.180D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.269D+00 0.507D+00-0.103D+01 0.180D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=2.17D-04 MaxDP=2.00D-03 DE=-8.65D-05 OVMax= 4.99D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.98368336598803 Delta-E= -0.000007589550 Rises=F Damp=F + DIIS: error= 5.03D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.98368336598803 IErMin= 5 ErrMin= 5.03D-05 + ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 7.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01 + Coeff: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=3.29D-05 MaxDP=2.09D-04 DE=-7.59D-06 OVMax= 4.37D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.98368349482134 Delta-E= -0.000000128833 Rises=F Damp=F + DIIS: error= 4.41D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.98368349482134 IErMin= 6 ErrMin= 4.41D-06 + ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 2.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01 + Coeff: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=3.95D-06 MaxDP=2.74D-05 DE=-1.29D-07 OVMax= 6.75D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -7.98368349651700 Delta-E= -0.000000001696 Rises=F Damp=F + DIIS: error= 6.84D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.98368349651700 IErMin= 7 ErrMin= 6.84D-07 + ErrMax= 6.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 2.11D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00 + Coeff-Com: 0.144D+01 + Coeff: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00 + Coeff: 0.144D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=6.73D-07 MaxDP=4.07D-06 DE=-1.70D-09 OVMax= 8.62D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -7.98368349654583 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 9.59D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.98368349654583 IErMin= 8 ErrMin= 9.59D-08 + ErrMax= 9.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-14 BMatP= 4.10D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01 + Coeff-Com: -0.120D-02 0.101D+01 + Coeff: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01 + Coeff: -0.120D-02 0.101D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=5.26D-08 MaxDP=4.30D-07 DE=-2.88D-11 OVMax= 1.17D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -7.98368349654653 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.22D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.98368349654653 IErMin= 9 ErrMin= 1.22D-08 + ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-15 BMatP= 8.38D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02 + Coeff-Com: 0.848D-02-0.135D+00 0.113D+01 + Coeff: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02 + Coeff: 0.848D-02-0.135D+00 0.113D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=8.82D-09 MaxDP=5.16D-08 DE=-7.03D-13 OVMax= 1.69D-07 + + SCF Done: E(ROHF) = -7.98368349655 A.U. after 9 cycles + NFock= 9 Conv=0.88D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.975630312462D+00 PE=-2.040675934916D+01 EE= 3.464167495713D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.95D-04 + Largest core mixing into a valence orbital is 9.30D-05 + Largest valence mixing into a core orbital is 2.95D-04 + Largest core mixing into a valence orbital is 9.30D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 2 NBE= 2 NFC= 1 NFV= 0 + NROrb= 18 NOA= 1 NOB= 1 NVA= 17 NVB= 17 + Singles contribution to E2= -0.1958638665D-17 + Leave Link 801 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33384192 + LASXX= 729 LTotXX= 729 LenRXX= 729 + LTotAB= 939 MaxLAS= 3780 LenRXY= 3780 + NonZer= 4212 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 725405 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33384192 + LASXX= 729 LTotXX= 729 LenRXX= 729 + LTotAB= 825 MaxLAS= 3780 LenRXY= 3780 + NonZer= 4212 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 725405 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1275108857D-01 E2= -0.2242826448D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1006355349D+01 + E2 = -0.2242826448D-01 EUMP2 = -0.80061117610310D+01 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80061117610D+01 + Leave Link 804 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.61198082D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0569145D-03 conv= 1.00D-05. + RLE energy= -0.0221458804 + E3= -0.58338235D-02 EROMP3= -0.80119455845D+01 + E4(SDQ)= -0.16713770D-02 ROMP4(SDQ)= -0.80136169615D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22142280E-01 E(Corr)= -8.0058257762 + NORM(A)= 0.10061510D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7436144D-02 conv= 1.00D-05. + RLE energy= -0.0229736134 + DE(Corr)= -0.27901907E-01 E(CORR)= -8.0115854033 Delta=-5.76D-03 + NORM(A)= 0.10066632D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4142377D-02 conv= 1.00D-05. + RLE energy= -0.0240418098 + DE(Corr)= -0.28157676E-01 E(CORR)= -8.0118411725 Delta=-2.56D-04 + NORM(A)= 0.10074285D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9593153D-02 conv= 1.00D-05. + RLE energy= -0.0345730683 + DE(Corr)= -0.28516357E-01 E(CORR)= -8.0121998534 Delta=-3.59D-04 + NORM(A)= 0.10183869D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6950580D-02 conv= 1.00D-05. + RLE energy= -0.0285772986 + DE(Corr)= -0.31957688E-01 E(CORR)= -8.0156411843 Delta=-3.44D-03 + NORM(A)= 0.10115366D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.6964835D-03 conv= 1.00D-05. + RLE energy= -0.0307615831 + DE(Corr)= -0.30024967E-01 E(CORR)= -8.0137084632 Delta= 1.93D-03 + NORM(A)= 0.10140482D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7304430D-04 conv= 1.00D-05. + RLE energy= -0.0307355991 + DE(Corr)= -0.30747356E-01 E(CORR)= -8.0144308528 Delta=-7.22D-04 + NORM(A)= 0.10139933D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.6019242D-05 conv= 1.00D-05. + RLE energy= -0.0307338098 + DE(Corr)= -0.30735410E-01 E(CORR)= -8.0144189064 Delta= 1.19D-05 + NORM(A)= 0.10139901D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0739985D-05 conv= 1.00D-05. + RLE energy= -0.0307353718 + DE(Corr)= -0.30734621E-01 E(CORR)= -8.0144181174 Delta= 7.89D-07 + NORM(A)= 0.10139938D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9581196D-06 conv= 1.00D-05. + RLE energy= -0.0307353918 + DE(Corr)= -0.30735369E-01 E(CORR)= -8.0144188655 Delta=-7.48D-07 + NORM(A)= 0.10139939D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4248700D-06 conv= 1.00D-05. + RLE energy= -0.0307353810 + DE(Corr)= -0.30735390E-01 E(CORR)= -8.0144188869 Delta=-2.14D-08 + NORM(A)= 0.10139938D+01 + CI/CC converged in 11 iterations to DelEn=-2.14D-08 Conv= 1.00D-07 ErrA1= 2.42D-06 Conv= 1.00D-05 + Largest amplitude= 5.38D-02 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.80144188869D+01 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -2.45201 -0.29939 + Alpha virt. eigenvalues -- 0.00132 0.04258 0.04258 0.10060 0.15225 + Alpha virt. eigenvalues -- 0.17808 0.17808 0.28449 0.36319 0.36319 + Alpha virt. eigenvalues -- 0.36640 0.36640 0.58117 0.92055 1.78276 + Alpha virt. eigenvalues -- 1.78276 1.95293 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O V V V + Eigenvalues -- -2.45201 -0.29939 0.00132 0.04258 0.04258 + 1 1 Li 1S 0.99822 -0.11327 -0.10951 0.00000 0.00000 + 2 2S 0.00286 0.28977 -0.05392 0.00000 0.00000 + 3 3S -0.00474 0.11161 0.81924 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.08337 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.08337 + 6 4PZ 0.01373 -0.27394 0.20454 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.94381 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.94381 + 9 5PZ -0.00275 -0.01017 0.49134 0.00000 0.00000 + 10 6D 0 -0.00472 0.05551 0.03507 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.05310 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.05310 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00348 0.39258 -0.06855 0.00000 0.00000 + 16 2S 0.01257 0.25063 -0.09326 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00747 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00747 + 19 3PZ 0.00174 0.01277 -0.00069 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.10060 0.15225 0.17808 0.17808 0.28449 + 1 1 Li 1S 0.02369 0.00040 0.00000 0.00000 0.02495 + 2 2S -0.04104 -1.53619 0.00000 0.00000 0.97910 + 3 3S -0.69381 1.61320 0.00000 0.00000 -0.43576 + 4 4PX 0.00000 0.00000 0.00000 1.26904 0.00000 + 5 4PY 0.00000 0.00000 1.26904 0.00000 0.00000 + 6 4PZ -0.34100 -0.77157 0.00000 0.00000 -0.80971 + 7 5PX 0.00000 0.00000 0.00000 -0.86749 0.00000 + 8 5PY 0.00000 0.00000 -0.86749 0.00000 0.00000 + 9 5PZ 1.11573 0.29175 0.00000 0.00000 0.26457 + 10 6D 0 -0.04808 -0.01399 0.00000 0.00000 -0.61436 + 11 6D+1 0.00000 0.00000 0.00000 0.12077 0.00000 + 12 6D-1 0.00000 0.00000 0.12077 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.09609 0.01554 0.00000 0.00000 -0.09758 + 16 2S 0.59008 -0.32315 0.00000 0.00000 -0.52940 + 17 3PX 0.00000 0.00000 0.00000 0.01055 0.00000 + 18 3PY 0.00000 0.00000 0.01055 0.00000 0.00000 + 19 3PZ 0.00682 -0.00626 0.00000 0.00000 0.00893 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.36319 0.36319 0.36640 0.36640 0.58117 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.25910 + 2 2S 0.00000 0.00000 0.00000 0.00000 -2.17666 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.07112 + 4 4PX 0.00000 -0.15573 0.00000 0.00000 0.00000 + 5 4PY -0.15573 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 2.30700 + 7 5PX 0.00000 0.05471 0.00000 0.00000 0.00000 + 8 5PY 0.05471 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.03249 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.56956 + 11 6D+1 0.00000 0.99244 0.00000 0.00000 0.00000 + 12 6D-1 0.99244 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.07873 + 16 2S 0.00000 0.00000 0.00000 0.00000 3.66169 + 17 3PX 0.00000 0.00250 0.00000 0.00000 0.00000 + 18 3PY 0.00250 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01559 + 16 17 18 19 + V V V V + Eigenvalues -- 0.92055 1.78276 1.78276 1.95293 + 1 1 Li 1S 0.08174 0.00000 0.00000 -0.18732 + 2 2S -0.12136 0.00000 0.00000 -1.38409 + 3 3S 0.28491 0.00000 0.00000 0.10400 + 4 4PX 0.00000 -0.19416 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.19416 0.00000 + 6 4PZ 0.30334 0.00000 0.00000 1.39880 + 7 5PX 0.00000 0.05292 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.05292 0.00000 + 9 5PZ -0.29163 0.00000 0.00000 -0.10988 + 10 6D 0 -0.43869 0.00000 0.00000 -0.68031 + 11 6D+1 0.00000 0.29846 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.29846 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 1.43733 0.00000 0.00000 -0.05844 + 16 2S -1.10402 0.00000 0.00000 1.95586 + 17 3PX 0.00000 1.05599 0.00000 0.00000 + 18 3PY 0.00000 0.00000 1.05599 0.00000 + 19 3PZ 0.03948 0.00000 0.00000 1.15758 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.00927 + 2 2S -0.02996 0.08398 + 3 3S -0.01738 0.03233 0.01248 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.04473 -0.07934 -0.03064 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00159 -0.00295 -0.00112 0.00000 0.00000 + 10 6D 0 -0.01100 0.01607 0.00622 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04099 0.11377 0.04380 0.00000 0.00000 + 16 2S -0.01584 0.07266 0.02791 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00029 0.00370 0.00142 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.07523 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00275 0.00000 0.00000 0.00011 + 10 6D 0 -0.01527 0.00000 0.00000 -0.00055 0.00310 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.10750 0.00000 0.00000 -0.00400 0.02178 + 16 2S -0.06848 0.00000 0.00000 -0.00258 0.01385 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00347 0.00000 0.00000 -0.00013 0.00070 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15413 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09843 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00502 + 16 17 18 19 + 16 2S 0.06297 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00322 0.00000 0.00000 0.00017 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.00927 + 2 2S -0.02996 0.08398 + 3 3S -0.01738 0.03233 0.01248 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.04473 -0.07934 -0.03064 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00159 -0.00295 -0.00112 0.00000 0.00000 + 10 6D 0 -0.01100 0.01607 0.00622 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04099 0.11377 0.04380 0.00000 0.00000 + 16 2S -0.01584 0.07266 0.02791 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00029 0.00370 0.00142 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.07523 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00275 0.00000 0.00000 0.00011 + 10 6D 0 -0.01527 0.00000 0.00000 -0.00055 0.00310 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.10750 0.00000 0.00000 -0.00400 0.02178 + 16 2S -0.06848 0.00000 0.00000 -0.00258 0.01385 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00347 0.00000 0.00000 -0.00013 0.00070 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15413 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09843 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00502 + 16 17 18 19 + 16 2S 0.06297 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00322 0.00000 0.00000 0.00017 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 2.01853 + 2 2S -0.00781 0.16795 + 3 3S -0.00549 0.05568 0.02496 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00299 0.06851 0.02000 0.00000 0.00000 + 16 2S -0.00479 0.09032 0.03108 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00003 0.00074 0.00010 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.15046 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00344 0.00000 0.00000 0.00022 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00621 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.09351 0.00000 0.00000 0.00153 0.02033 + 16 2S 0.08643 0.00000 0.00000 0.00216 0.01025 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00073 0.00000 0.00000 -0.00001 -0.00001 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.30827 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.13483 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.12594 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00033 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99747 0.99874 0.99874 0.00000 + 2 2S 0.37539 0.18769 0.18769 0.00000 + 3 3S 0.12633 0.06316 0.06316 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.33457 0.16729 0.16729 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00735 0.00368 0.00368 0.00000 + 10 6D 0 0.03678 0.01839 0.01839 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.64398 0.32199 0.32199 0.00000 + 16 2S 0.47622 0.23811 0.23811 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00191 0.00096 0.00096 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.459978 0.417912 + 2 H 0.417912 0.704198 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.122110 0.000000 + 2 H -0.122110 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + Electronic spatial extent (au): = 20.3401 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 5.9765 Tot= 5.9765 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.5236 YY= -5.5236 ZZ= -6.9207 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4657 YY= 0.4657 ZZ= -0.9314 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 13.9786 XYY= 0.0000 + XXY= 0.0000 XXZ= 4.3129 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.3129 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -13.3628 YYYY= -13.3628 ZZZZ= -32.6348 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.4543 XXZZ= -7.6237 YYZZ= -7.6237 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.832780444388D-01 E-N=-2.040675930228D+01 KE= 7.975630312462D+00 + Symmetry A1 KE= 7.975630312462D+00 + Symmetry A2 KE=-8.523332719593D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -2.452010 3.607080 + 2 O -0.299387 0.380736 + 3 V 0.001316 0.112983 + 4 V 0.042578 0.065683 + 5 V 0.042578 0.065683 + 6 V 0.100603 0.144529 + 7 V 0.152245 0.300029 + 8 V 0.178083 0.327465 + 9 V 0.178083 0.327465 + 10 V 0.284494 0.420173 + 11 V 0.363192 0.431606 + 12 V 0.363192 0.431606 + 13 V 0.366399 0.433650 + 14 V 0.366399 0.433650 + 15 V 0.581171 0.736418 + 16 V 0.920547 1.512673 + 17 V 1.782756 1.964067 + 18 V 1.782756 1.964067 + 19 V 1.952930 2.200691 + Total kinetic energy from orbitals= 7.975630312462D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1Li1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-7.9836835\MP2=-8.0061118\MP3=-8. + 0119456\PUHF=-7.9836835\PMP2-0=-8.0061118\MP4SDQ=-8.013617\CCSD=-8.014 + 4189\CCSD(T)=-8.0144189\RMSD=8.824e-09\PG=C*V [C*(H1Li1)]\\@ + + + The chemist is a guest at the physicist's table and + frequently dines well. + -- Richard Bersohn + Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:00:36 2019. diff --git a/G09/Molecules/VDZ/LiH.xyz b/G09/Molecules/VDZ/LiH.xyz new file mode 100644 index 0000000..34243f8 --- /dev/null +++ b/G09/Molecules/VDZ/LiH.xyz @@ -0,0 +1,5 @@ +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Molecules/VDZ/N2.inp b/G09/Molecules/VDZ/N2.inp new file mode 100644 index 0000000..1c62fa4 --- /dev/null +++ b/G09/Molecules/VDZ/N2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/G09/Molecules/VDZ/N2.out b/G09/Molecules/VDZ/N2.out new file mode 100644 index 0000000..18a16fa --- /dev/null +++ b/G09/Molecules/VDZ/N2.out @@ -0,0 +1,1223 @@ + Entering Gaussian System, Link 0=g09 + Input=N2.inp + Output=N2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39967.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39968. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:00:37 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 NN + Variables: + NN 1.09879 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 14 + AtmWgt= 14.0030740 14.0030740 + NucSpn= 2 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 + NMagM= 0.4037610 0.4037610 + AtZNuc= 7.0000000 7.0000000 + Leave Link 101 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.098792 + --------------------------------------------------------------------- + Stoichiometry N2 + Framework group D*H[C*(N.N)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.549396 + 2 7 0 0.000000 0.000000 -0.549396 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039 + Leave Link 202 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.038207789530 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.038207789530 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.038207789530 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.038207789530 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.038207789530 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.038207789530 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.038207789530 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.038207789530 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.038207789530 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.038207789530 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.038207789530 + 0.8170000000D+00 0.1000000000D+01 + There are 8 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 7 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.5983588710 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 8.73D-03 NBF= 7 1 3 3 1 7 3 3 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 + Leave Link 302 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -108.911666850921 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=942495. + IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 + LenX= 33507269 LenY= 33505928 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -108.935241325810 + DIIS: error= 4.56D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -108.935241325810 IErMin= 1 ErrMin= 4.56D-02 + ErrMax= 4.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 4.06D-02 + IDIUse=3 WtCom= 5.44D-01 WtEn= 4.56D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.795 Goal= None Shift= 0.000 + GapD= 0.795 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.01D-03 MaxDP=2.66D-02 OVMax= 4.01D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -108.953285511351 Delta-E= -0.018044185541 Rises=F Damp=F + DIIS: error= 5.71D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -108.953285511351 IErMin= 2 ErrMin= 5.71D-03 + ErrMax= 5.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-04 BMatP= 4.06D-02 + IDIUse=3 WtCom= 9.43D-01 WtEn= 5.71D-02 + Coeff-Com: -0.426D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.401D-01 0.104D+01 + Gap= 0.784 Goal= None Shift= 0.000 + RMSDP=1.05D-03 MaxDP=1.17D-02 DE=-1.80D-02 OVMax= 8.55D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -108.953929924649 Delta-E= -0.000644413298 Rises=F Damp=F + DIIS: error= 1.66D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -108.953929924649 IErMin= 3 ErrMin= 1.66D-03 + ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 7.70D-04 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 + Coeff-Com: -0.137D-01 0.827D-01 0.931D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.134D-01 0.813D-01 0.932D+00 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=1.78D-04 MaxDP=1.24D-03 DE=-6.44D-04 OVMax= 2.14D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -108.953971978895 Delta-E= -0.000042054246 Rises=F Damp=F + DIIS: error= 3.38D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -108.953971978895 IErMin= 4 ErrMin= 3.38D-04 + ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 3.31D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 + Coeff-Com: 0.369D-02-0.576D-01-0.158D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.368D-02-0.574D-01-0.157D+00 0.121D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=7.25D-05 MaxDP=5.53D-04 DE=-4.21D-05 OVMax= 5.65D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -108.953974607215 Delta-E= -0.000002628320 Rises=F Damp=F + DIIS: error= 2.40D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -108.953974607215 IErMin= 5 ErrMin= 2.40D-05 + ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 1.93D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-03 0.233D-02 0.149D-02-0.623D-01 0.106D+01 + Coeff: -0.112D-03 0.233D-02 0.149D-02-0.623D-01 0.106D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=5.44D-06 MaxDP=4.75D-05 DE=-2.63D-06 OVMax= 3.32D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -108.953974618258 Delta-E= -0.000000011043 Rises=F Damp=F + DIIS: error= 4.30D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -108.953974618258 IErMin= 6 ErrMin= 4.30D-06 + ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.225D-04 0.408D-03 0.151D-02-0.517D-02-0.236D+00 0.124D+01 + Coeff: -0.225D-04 0.408D-03 0.151D-02-0.517D-02-0.236D+00 0.124D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=1.44D-06 MaxDP=1.29D-05 DE=-1.10D-08 OVMax= 1.05D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -108.953974618718 Delta-E= -0.000000000460 Rises=F Damp=F + DIIS: error= 3.94D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -108.953974618718 IErMin= 7 ErrMin= 3.94D-07 + ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 2.89D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.788D-05-0.145D-03-0.431D-03 0.240D-02 0.411D-01-0.272D+00 + Coeff-Com: 0.123D+01 + Coeff: 0.788D-05-0.145D-03-0.431D-03 0.240D-02 0.411D-01-0.272D+00 + Coeff: 0.123D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=9.34D-08 MaxDP=7.89D-07 DE=-4.60D-10 OVMax= 8.20D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -108.953974618721 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.57D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -108.953974618721 IErMin= 8 ErrMin= 2.57D-08 + ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-14 BMatP= 1.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.922D-06 0.172D-04 0.526D-04-0.320D-03-0.326D-02 0.258D-01 + Coeff-Com: -0.185D+00 0.116D+01 + Coeff: -0.922D-06 0.172D-04 0.526D-04-0.320D-03-0.326D-02 0.258D-01 + Coeff: -0.185D+00 0.116D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=6.11D-09 MaxDP=3.67D-08 DE=-3.07D-12 OVMax= 4.41D-08 + + SCF Done: E(ROHF) = -108.953974619 A.U. after 8 cycles + NFock= 8 Conv=0.61D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.087078528021D+02 PE=-3.028994378487D+02 EE= 6.163925155688D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.17D-04 + Largest core mixing into a valence orbital is 7.00D-05 + Largest valence mixing into a core orbital is 1.17D-04 + Largest core mixing into a valence orbital is 7.00D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.3767242052D-16 + Leave Link 801 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33371258 + LASXX= 4769 LTotXX= 4769 LenRXX= 10489 + LTotAB= 5720 MaxLAS= 36660 LenRXY= 0 + NonZer= 15258 LenScr= 720896 LnRSAI= 36660 + LnScr1= 720896 LExtra= 0 Total= 1488941 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33371258 + LASXX= 4769 LTotXX= 4769 LenRXX= 8489 + LTotAB= 3720 MaxLAS= 36660 LenRXY= 0 + NonZer= 13258 LenScr= 720896 LnRSAI= 36660 + LnScr1= 720896 LExtra= 0 Total= 1486941 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1430930004D-01 E2= -0.4094208792D-01 + alpha-beta T2 = 0.7880981635D-01 E2= -0.2247419825D+00 + beta-beta T2 = 0.1430930004D-01 E2= -0.4094208792D-01 + ANorm= 0.1052344248D+01 + E2 = -0.3066261583D+00 EUMP2 = -0.10926060077703D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10895397462D+03 E(PMP2)= -0.10926060078D+03 + Leave Link 804 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.14089300D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.1432809D-02 conv= 1.00D-05. + RLE energy= -0.3007686783 + E3= 0.45626246D-02 EROMP3= -0.10925603815D+03 + E4(SDQ)= -0.87775873D-02 ROMP4(SDQ)= -0.10926481574D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.30065460 E(Corr)= -109.25462922 + NORM(A)= 0.10499792D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7169672D-01 conv= 1.00D-05. + RLE energy= -0.2998997979 + DE(Corr)= -0.29582987 E(CORR)= -109.24980449 Delta= 4.82D-03 + NORM(A)= 0.10494542D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.1032182D-01 conv= 1.00D-05. + RLE energy= -0.3058194965 + DE(Corr)= -0.29794963 E(CORR)= -109.25192425 Delta=-2.12D-03 + NORM(A)= 0.10525079D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2819859D-01 conv= 1.00D-05. + RLE energy= -0.3100021651 + DE(Corr)= -0.30457531 E(CORR)= -109.25854993 Delta=-6.63D-03 + NORM(A)= 0.10570364D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2902896D-02 conv= 1.00D-05. + RLE energy= -0.3093178207 + DE(Corr)= -0.31059868 E(CORR)= -109.26457330 Delta=-6.02D-03 + NORM(A)= 0.10561524D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3022452D-02 conv= 1.00D-05. + RLE energy= -0.3094571524 + DE(Corr)= -0.30902176 E(CORR)= -109.26299638 Delta= 1.58D-03 + NORM(A)= 0.10564599D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.0541874D-04 conv= 1.00D-05. + RLE energy= -0.3095091671 + DE(Corr)= -0.30951323 E(CORR)= -109.26348785 Delta=-4.91D-04 + NORM(A)= 0.10564849D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3522807D-04 conv= 1.00D-05. + RLE energy= -0.3095089473 + DE(Corr)= -0.30950904 E(CORR)= -109.26348365 Delta= 4.19D-06 + NORM(A)= 0.10564851D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.2211924D-05 conv= 1.00D-05. + RLE energy= -0.3095092674 + DE(Corr)= -0.30950925 E(CORR)= -109.26348387 Delta=-2.14D-07 + NORM(A)= 0.10564852D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.2781681D-06 conv= 1.00D-05. + RLE energy= -0.3095092616 + DE(Corr)= -0.30950923 E(CORR)= -109.26348385 Delta= 2.09D-08 + NORM(A)= 0.10564852D+01 + CI/CC converged in 10 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.28D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + 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0.01372 -0.04147 -0.03112 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.18178 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 + 20 4PZ -0.04105 0.09942 -0.01678 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 + 23 5PZ -0.00982 0.02891 -0.01536 0.00000 0.00000 + 24 6D 0 -0.00562 0.01148 0.00295 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.02026 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02026 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.30025 + 7 5PX 0.00000 0.06613 + 8 5PY 0.00000 0.00000 0.06613 + 9 5PZ 0.12944 0.00000 0.00000 0.05986 + 10 6D 0 -0.02045 0.00000 0.00000 -0.00789 0.00162 + 11 6D+1 0.00000 -0.01222 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01222 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.04105 0.00000 0.00000 0.00982 -0.00562 + 16 2S -0.09942 0.00000 0.00000 -0.02891 0.01148 + 17 3S 0.01678 0.00000 0.00000 0.01536 0.00295 + 18 4PX 0.00000 0.10964 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10964 0.00000 0.00000 + 20 4PZ -0.20717 0.00000 0.00000 -0.08026 0.01466 + 21 5PX 0.00000 0.06613 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06613 0.00000 0.00000 + 23 5PZ -0.08026 0.00000 0.00000 -0.03387 0.00484 + 24 6D 0 -0.01466 0.00000 0.00000 -0.00484 0.00126 + 25 6D+1 0.00000 0.01222 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.01222 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00226 + 12 6D-1 0.00000 0.00226 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04257 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08869 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.11303 + 18 4PX -0.02026 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.02026 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02377 + 21 5PX -0.01222 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.01222 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02072 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00009 + 25 6D+1 -0.00226 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00226 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22691 + 17 3S 0.23405 0.32500 + 18 4PX 0.00000 0.00000 0.18178 + 19 4PY 0.00000 0.00000 0.00000 0.18178 + 20 4PZ -0.04145 -0.19885 0.00000 0.00000 0.30025 + 21 5PX 0.00000 0.00000 0.10964 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.10964 0.00000 + 23 5PZ -0.04558 -0.11154 0.00000 0.00000 0.12944 + 24 6D 0 0.00274 -0.00837 0.00000 0.00000 0.02045 + 25 6D+1 0.00000 0.00000 0.02026 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.02026 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.06613 + 22 5PY 0.00000 0.06613 + 23 5PZ 0.00000 0.00000 0.05986 + 24 6D 0 0.00000 0.00000 0.00789 0.00162 + 25 6D+1 0.01222 0.00000 0.00000 0.00000 0.00226 + 26 6D-1 0.00000 0.01222 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00226 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08514 + 2 2S -0.03839 0.45382 + 3 3S -0.04108 0.37226 0.65000 + 4 4PX 0.00000 0.00000 0.00000 0.36355 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36355 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.11450 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11450 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.00059 0.00196 0.00000 0.00000 + 16 2S -0.00059 0.00598 -0.03168 0.00000 0.00000 + 17 3S 0.00196 -0.03168 -0.03834 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.04442 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.04442 + 20 4PZ -0.00401 0.05861 -0.00814 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.05383 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.05383 + 23 5PZ -0.00264 0.03286 -0.01876 0.00000 0.00000 + 24 6D 0 -0.00132 0.00786 0.00078 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01148 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01148 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.60050 + 7 5PX 0.00000 0.13227 + 8 5PY 0.00000 0.00000 0.13227 + 9 5PZ 0.13517 0.00000 0.00000 0.11972 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00324 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.00401 0.00000 0.00000 -0.00264 -0.00132 + 16 2S 0.05861 0.00000 0.00000 0.03286 0.00786 + 17 3S -0.00814 0.00000 0.00000 -0.01876 0.00078 + 18 4PX 0.00000 0.05383 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.05383 0.00000 0.00000 + 20 4PZ 0.14086 0.00000 0.00000 0.02000 0.00843 + 21 5PX 0.00000 0.08258 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.08258 0.00000 0.00000 + 23 5PZ 0.02000 0.00000 0.00000 -0.00245 -0.00065 + 24 6D 0 0.00843 0.00000 0.00000 -0.00065 0.00019 + 25 6D+1 0.00000 0.00554 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00554 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00451 + 12 6D-1 0.00000 0.00451 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08514 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03839 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04108 + 18 4PX 0.01148 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01148 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00554 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00554 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00196 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00196 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.45382 + 17 3S 0.37226 0.65000 + 18 4PX 0.00000 0.00000 0.36355 + 19 4PY 0.00000 0.00000 0.00000 0.36355 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.60050 + 21 5PX 0.00000 0.00000 0.11450 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.11450 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.13517 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.13227 + 22 5PY 0.00000 0.13227 + 23 5PZ 0.00000 0.00000 0.11972 + 24 6D 0 0.00000 0.00000 0.00000 0.00324 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00451 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00451 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99906 0.99953 0.99953 0.00000 + 2 2S 0.86073 0.43036 0.43036 0.00000 + 3 3S 0.88700 0.44350 0.44350 0.00000 + 4 4PX 0.58779 0.29389 0.29389 0.00000 + 5 4PY 0.58779 0.29389 0.29389 0.00000 + 6 4PZ 0.95143 0.47571 0.47571 0.00000 + 7 5PX 0.38872 0.19436 0.19436 0.00000 + 8 5PY 0.38872 0.19436 0.19436 0.00000 + 9 5PZ 0.28325 0.14163 0.14163 0.00000 + 10 6D 0 0.01853 0.00926 0.00926 0.00000 + 11 6D+1 0.02349 0.01175 0.01175 0.00000 + 12 6D-1 0.02349 0.01175 0.01175 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 1.99906 0.99953 0.99953 0.00000 + 16 2S 0.86073 0.43036 0.43036 0.00000 + 17 3S 0.88700 0.44350 0.44350 0.00000 + 18 4PX 0.58779 0.29389 0.29389 0.00000 + 19 4PY 0.58779 0.29389 0.29389 0.00000 + 20 4PZ 0.95143 0.47571 0.47571 0.00000 + 21 5PX 0.38872 0.19436 0.19436 0.00000 + 22 5PY 0.38872 0.19436 0.19436 0.00000 + 23 5PZ 0.28325 0.14163 0.14163 0.00000 + 24 6D 0 0.01853 0.00926 0.00926 0.00000 + 25 6D+1 0.02349 0.01175 0.01175 0.00000 + 26 6D-1 0.02349 0.01175 0.01175 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.227000 0.773000 + 2 N 0.773000 6.227000 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 38.8425 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.1447 YY= -10.1447 ZZ= -11.6582 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5045 YY= 0.5045 ZZ= -1.0090 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.0859 YYYY= -8.0859 ZZZZ= -30.4873 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.6953 XXZZ= -5.9874 YYZZ= -5.9874 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.359835887100D+01 E-N=-3.028994379292D+02 KE= 1.087078528021D+02 + Symmetry AG KE= 5.336840656130D+01 + Symmetry B1G KE= 1.359353751919D-34 + Symmetry B2G KE= 4.505998303399D-32 + Symmetry B3G KE= 3.357108814627D-32 + Symmetry AU KE= 5.143813119983D-34 + Symmetry B1U KE= 4.886833426907D+01 + Symmetry B2U KE= 3.235555985858D+00 + Symmetry B3U KE= 3.235555985858D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -15.686785 22.117202 + 2 (SGU)--O -15.683404 22.146064 + 3 (SGG)--O -1.470388 2.542075 + 4 (SGU)--O -0.774458 2.288103 + 5 (SGG)--O -0.626131 2.024926 + 6 (PIU)--O -0.607687 1.617778 + 7 (PIU)--O -0.607687 1.617778 + 8 (PIG)--V 0.175068 1.770542 + 9 (PIG)--V 0.175068 1.770542 + 10 (SGU)--V 0.594281 1.531487 + 11 (SGG)--V 0.820497 1.736233 + 12 (PIU)--V 0.872530 2.484362 + 13 (PIU)--V 0.872530 2.484362 + 14 (SGG)--V 0.992112 2.822027 + 15 (PIG)--V 1.050787 3.075868 + 16 (PIG)--V 1.050787 3.075868 + 17 (SGU)--V 1.142702 3.812122 + 18 (SGU)--V 1.642082 3.474745 + 19 (DLTG)--V 1.757754 2.648502 + 20 (DLTG)--V 1.757754 2.648502 + 21 (PIU)--V 1.880920 3.088124 + 22 (PIU)--V 1.880920 3.088124 + 23 (DLTU)--V 2.298223 3.158054 + 24 (DLTU)--V 2.298223 3.158054 + 25 (SGG)--V 2.873235 4.100948 + 26 (PIG)--V 2.995224 4.024167 + 27 (PIG)--V 2.995224 4.024167 + 28 (SGU)--V 3.281351 6.231394 + Total kinetic energy from orbitals= 1.087078528021D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\N2\LOOS\26-Mar-2019\0\\# + p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\Version + =ES64L-G09RevD.01\State=1-SGG\HF=-108.9539746\MP2=-109.2606008\MP3=-10 + 9.2560382\PUHF=-108.9539746\PMP2-0=-109.2606008\MP4SDQ=-109.2648157\CC + SD=-109.2634838\CCSD(T)=-109.2754727\RMSD=6.105e-09\PG=D*H [C*(N1.N1)] + \\@ + + + A true friend is someone who is there for + you when he'd rather be anywhere else. + -- Len Wein + Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:01:00 2019. diff --git a/G09/Molecules/VDZ/N2.xyz b/G09/Molecules/VDZ/N2.xyz new file mode 100644 index 0000000..f51758e --- /dev/null +++ b/G09/Molecules/VDZ/N2.xyz @@ -0,0 +1,5 @@ +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/G09/Molecules/VDZ/N2H4.inp b/G09/Molecules/VDZ/N2H4.inp new file mode 100644 index 0000000..3390985 --- /dev/null +++ b/G09/Molecules/VDZ/N2H4.inp @@ -0,0 +1,19 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/G09/Molecules/VDZ/N2H4.out b/G09/Molecules/VDZ/N2H4.out new file mode 100644 index 0000000..a62e1ff --- /dev/null +++ b/G09/Molecules/VDZ/N2H4.out @@ -0,0 +1,2226 @@ + Entering Gaussian System, Link 0=g09 + Input=N2H4.inp + Output=N2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39969.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39970. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:01:00 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 AA + H 1 AH4 2 H4AA + H 1 AH5 2 H5AA 3 H4AH5 1 + H 2 AH4 1 H4AA 3 H4AAH7 0 + H 2 AH5 1 H5AA 5 H4AH5 1 + Variables: + AA 1.43688 + AH4 1.01893 + AH5 1.01495 + H4AA 111.61362 + H5AA 106.79854 + H4AH5 106.6473 + H4AAH7 27.66512 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 14 14 1 1 1 1 + AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.436877 + 3 1 0 0.947289 0.000000 -0.375319 + 4 1 0 -0.428970 0.871819 -0.293328 + 5 1 0 0.838991 0.439829 1.812196 + 6 1 0 0.024859 -0.971321 1.730205 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.436877 0.000000 + 3 H 1.018931 2.044849 0.000000 + 4 H 1.014950 1.984362 1.631220 0.000000 + 5 H 2.044849 1.018931 2.233920 2.495510 0.000000 + 6 H 1.984362 1.014950 2.495510 2.774493 1.631220 + 6 + 6 H 0.000000 + Stoichiometry H4N2 + Framework group C2[X(H4N2)] + Deg. of freedom 7 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.718439 -0.079081 + 2 7 0 0.000000 -0.718439 -0.079081 + 3 1 0 0.226483 1.093757 0.840735 + 4 1 0 -0.949095 1.011767 -0.287171 + 5 1 0 -0.226483 -1.093757 0.840735 + 6 1 0 0.949095 -1.011767 -0.287171 + --------------------------------------------------------------------- + Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954 + Leave Link 202 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 1.357652065013 -0.149440791602 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 1.357652065013 -0.149440791602 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 1.357652065013 -0.149440791602 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 -1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 -1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 -1.357652065013 -0.149440791602 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 -1.357652065013 -0.149440791602 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 -1.357652065013 -0.149440791602 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 -1.357652065013 -0.149440791602 + 0.8170000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.427990445146 2.066901491959 1.588759742658 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.427990445146 2.066901491959 1.588759742658 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.427990445146 2.066901491959 1.588759742658 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 -1.793529597451 1.911962076662 -0.542674201445 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 -1.793529597451 1.911962076662 -0.542674201445 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 -1.793529597451 1.911962076662 -0.542674201445 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 -0.427990445146 -2.066901491959 1.588759742658 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 -0.427990445146 -2.066901491959 1.588759742658 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 -0.427990445146 -2.066901491959 1.588759742658 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 1.793529597451 -1.911962076662 -0.542674201445 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 1.793529597451 -1.911962076662 -0.542674201445 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 1.793529597451 -1.911962076662 -0.542674201445 + 0.7270000000D+00 0.1000000000D+01 + There are 25 symmetry adapted cartesian basis functions of A symmetry. + There are 25 symmetry adapted cartesian basis functions of B symmetry. + There are 24 symmetry adapted basis functions of A symmetry. + There are 24 symmetry adapted basis functions of B symmetry. + 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 41.4730057452 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 48 RedAO= T EigKep= 8.33D-03 NBF= 24 24 + NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 + Leave Link 302 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -111.345866340878 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) + (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1573600. + IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32831983 + LenX= 32831983 LenY= 32829042 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -111.091202934383 + DIIS: error= 3.90D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -111.091202934383 IErMin= 1 ErrMin= 3.90D-02 + ErrMax= 3.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01 + IDIUse=3 WtCom= 6.10D-01 WtEn= 3.90D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.73D-03 MaxDP=9.22D-02 OVMax= 9.64D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -111.165992969513 Delta-E= -0.074790035130 Rises=F Damp=F + DIIS: error= 1.77D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -111.165992969513 IErMin= 2 ErrMin= 1.77D-02 + ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-02 BMatP= 1.28D-01 + IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 + Coeff-Com: 0.271D+00 0.729D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.223D+00 0.777D+00 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=2.52D-03 MaxDP=2.97D-02 DE=-7.48D-02 OVMax= 3.60D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -111.185269221224 Delta-E= -0.019276251711 Rises=F Damp=F + DIIS: error= 3.79D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -111.185269221224 IErMin= 3 ErrMin= 3.79D-03 + ErrMax= 3.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-04 BMatP= 2.45D-02 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 + Coeff-Com: -0.234D-01 0.112D+00 0.911D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.226D-01 0.108D+00 0.915D+00 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=4.14D-04 MaxDP=5.46D-03 DE=-1.93D-02 OVMax= 7.61D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -111.186033424887 Delta-E= -0.000764203663 Rises=F Damp=F + DIIS: error= 4.98D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -111.186033424887 IErMin= 4 ErrMin= 4.98D-04 + ErrMax= 4.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 8.17D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03 + Coeff-Com: -0.161D-02-0.264D-01-0.799D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.161D-02-0.263D-01-0.795D-01 0.111D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=8.92D-05 MaxDP=6.61D-04 DE=-7.64D-04 OVMax= 1.18D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -111.186050899717 Delta-E= -0.000017474830 Rises=F Damp=F + DIIS: error= 9.75D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -111.186050899717 IErMin= 5 ErrMin= 9.75D-05 + ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 1.05D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-02-0.282D-02-0.353D-01-0.170D+00 0.121D+01 + Coeff: 0.137D-02-0.282D-02-0.353D-01-0.170D+00 0.121D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=3.62D-05 MaxDP=2.64D-04 DE=-1.75D-05 OVMax= 4.89D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -111.186052208516 Delta-E= -0.000001308799 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -111.186052208516 IErMin= 6 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 5.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.315D-03 0.111D-02 0.113D-01 0.234D-01-0.336D+00 0.130D+01 + Coeff: -0.315D-03 0.111D-02 0.113D-01 0.234D-01-0.336D+00 0.130D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=7.96D-06 MaxDP=7.24D-05 DE=-1.31D-06 OVMax= 1.11D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -111.186052243039 Delta-E= -0.000000034523 Rises=F Damp=F + DIIS: error= 3.02D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -111.186052243039 IErMin= 7 ErrMin= 3.02D-06 + ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 1.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-04-0.114D-03-0.111D-02-0.172D-02 0.393D-01-0.244D+00 + Coeff-Com: 0.121D+01 + Coeff: 0.222D-04-0.114D-03-0.111D-02-0.172D-02 0.393D-01-0.244D+00 + Coeff: 0.121D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=1.17D-05 DE=-3.45D-08 OVMax= 2.19D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -111.186052244525 Delta-E= -0.000000001485 Rises=F Damp=F + DIIS: error= 9.64D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -111.186052244525 IErMin= 8 ErrMin= 9.64D-07 + ErrMax= 9.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 3.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.263D-04-0.825D-04-0.890D-03-0.260D-02 0.281D-01-0.872D-01 + Coeff-Com: -0.223D+00 0.129D+01 + Coeff: 0.263D-04-0.825D-04-0.890D-03-0.260D-02 0.281D-01-0.872D-01 + Coeff: -0.223D+00 0.129D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=5.07D-07 MaxDP=4.08D-06 DE=-1.49D-09 OVMax= 9.39D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -111.186052244705 Delta-E= -0.000000000180 Rises=F Damp=F + DIIS: error= 1.66D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -111.186052244705 IErMin= 9 ErrMin= 1.66D-07 + ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.911D-05 0.299D-04 0.328D-03 0.880D-03-0.106D-01 0.395D-01 + Coeff-Com: 0.252D-01-0.450D+00 0.139D+01 + Coeff: -0.911D-05 0.299D-04 0.328D-03 0.880D-03-0.106D-01 0.395D-01 + Coeff: 0.252D-01-0.450D+00 0.139D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=8.94D-08 MaxDP=8.02D-07 DE=-1.80D-10 OVMax= 1.75D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -111.186052244712 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 2.01D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -111.186052244712 IErMin=10 ErrMin= 2.01D-08 + ErrMax= 2.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-05-0.484D-05-0.518D-04-0.126D-03 0.164D-02-0.675D-02 + Coeff-Com: 0.923D-03 0.623D-01-0.311D+00 0.125D+01 + Coeff: 0.138D-05-0.484D-05-0.518D-04-0.126D-03 0.164D-02-0.675D-02 + Coeff: 0.923D-03 0.623D-01-0.311D+00 0.125D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=1.24D-08 MaxDP=1.17D-07 DE=-6.74D-12 OVMax= 2.13D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -111.186052244711 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 4.32D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -111.186052244712 IErMin=11 ErrMin= 4.32D-09 + ErrMax= 4.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-16 BMatP= 3.49D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.841D-07 0.293D-06 0.337D-05 0.614D-05-0.985D-04 0.529D-03 + Coeff-Com: -0.675D-03-0.268D-02 0.343D-01-0.269D+00 0.124D+01 + Coeff: -0.841D-07 0.293D-06 0.337D-05 0.614D-05-0.985D-04 0.529D-03 + Coeff: -0.675D-03-0.268D-02 0.343D-01-0.269D+00 0.124D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=1.47D-09 MaxDP=1.02D-08 DE= 5.68D-13 OVMax= 2.51D-08 + + SCF Done: E(ROHF) = -111.186052245 A.U. after 11 cycles + NFock= 11 Conv=0.15D-08 -V/T= 2.0015 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.110180705472D+02 PE=-3.441321376856D+02 EE= 8.045500914851D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.12D-04 + Largest core mixing into a valence orbital is 4.07D-05 + Largest valence mixing into a core orbital is 1.12D-04 + Largest core mixing into a valence orbital is 4.07D-05 + Range of M.O.s used for correlation: 3 48 + NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.5121904544D-16 + Leave Link 801 at Tue Mar 26 00:01:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33335300 + LASXX= 149221 LTotXX= 149221 LenRXX= 311946 + LTotAB= 162725 MaxLAS= 226688 LenRXY= 0 + NonZer= 461167 LenScr= 1310720 LnRSAI= 226688 + LnScr1= 720896 LExtra= 0 Total= 2570250 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33335300 + LASXX= 149221 LTotXX= 149221 LenRXX= 266641 + LTotAB= 117420 MaxLAS= 226688 LenRXY= 0 + NonZer= 415862 LenScr= 1179648 LnRSAI= 226688 + LnScr1= 720896 LExtra= 0 Total= 2393873 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1263109114D-01 E2= -0.4210341651D-01 + alpha-beta T2 = 0.7917599048D-01 E2= -0.2663886302D+00 + beta-beta T2 = 0.1263109114D-01 E2= -0.4210341651D-01 + ANorm= 0.1050922534D+01 + E2 = -0.3505954632D+00 EUMP2 = -0.11153664770794D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11118605224D+03 E(PMP2)= -0.11153664771D+03 + Leave Link 804 at Tue Mar 26 00:01:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1516962. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.26042011D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.0672185D-02 conv= 1.00D-05. + RLE energy= -0.3452303318 + E3= -0.20593502D-01 EROMP3= -0.11155724121D+03 + E4(SDQ)= -0.38631981D-02 ROMP4(SDQ)= -0.11156110441D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.34514695 E(Corr)= -111.53119920 + NORM(A)= 0.10492732D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2542389D-01 conv= 1.00D-05. + RLE energy= -0.3481661095 + DE(Corr)= -0.36531204 E(CORR)= -111.55136429 Delta=-2.02D-02 + NORM(A)= 0.10500613D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7934756D-01 conv= 1.00D-05. + RLE energy= -0.3672986109 + DE(Corr)= -0.36640910 E(CORR)= -111.55246134 Delta=-1.10D-03 + NORM(A)= 0.10568271D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2671871D-01 conv= 1.00D-05. + RLE energy= -0.3793683087 + DE(Corr)= -0.37257368 E(CORR)= -111.55862593 Delta=-6.16D-03 + NORM(A)= 0.10625897D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.2696533D-02 conv= 1.00D-05. + RLE energy= -0.3749871420 + DE(Corr)= -0.37690624 E(CORR)= -111.56295848 Delta=-4.33D-03 + NORM(A)= 0.10605245D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.8745020D-03 conv= 1.00D-05. + RLE energy= -0.3756490454 + DE(Corr)= -0.37541347 E(CORR)= -111.56146571 Delta= 1.49D-03 + NORM(A)= 0.10608524D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.1274484D-04 conv= 1.00D-05. + RLE energy= -0.3756460232 + DE(Corr)= -0.37564827 E(CORR)= -111.56170052 Delta=-2.35D-04 + NORM(A)= 0.10608542D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1625561D-04 conv= 1.00D-05. + RLE energy= -0.3756467905 + DE(Corr)= -0.37564707 E(CORR)= -111.56169931 Delta= 1.21D-06 + NORM(A)= 0.10608555D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2738280D-04 conv= 1.00D-05. + RLE energy= -0.3756464989 + DE(Corr)= -0.37564634 E(CORR)= -111.56169859 Delta= 7.23D-07 + NORM(A)= 0.10608561D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.3432526D-05 conv= 1.00D-05. + RLE energy= -0.3756466923 + DE(Corr)= -0.37564649 E(CORR)= -111.56169873 Delta=-1.43D-07 + NORM(A)= 0.10608564D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2023506D-05 conv= 1.00D-05. + RLE energy= -0.3756466699 + DE(Corr)= -0.37564662 E(CORR)= -111.56169887 Delta=-1.37D-07 + NORM(A)= 0.10608565D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3636930D-06 conv= 1.00D-05. + RLE energy= -0.3756466760 + DE(Corr)= -0.37564667 E(CORR)= -111.56169891 Delta=-4.66D-08 + NORM(A)= 0.10608565D+01 + CI/CC converged in 12 iterations to DelEn=-4.66D-08 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05 + Largest amplitude= 4.44D-02 + Time for triples= 13.89 seconds. + T4(CCSD)= -0.89832897D-02 + T5(CCSD)= 0.17979082D-03 + CCSD(T)= -0.11157050241D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:01:43 2019, MaxMem= 33554432 cpu: 19.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) + Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -15.56556 -15.56512 -1.24507 -1.00140 -0.66419 + Alpha occ. eigenvalues -- -0.65625 -0.59303 -0.40744 -0.40397 + Alpha virt. eigenvalues -- 0.18429 0.21681 0.26139 0.27088 0.44646 + Alpha virt. eigenvalues -- 0.75755 0.76840 0.84033 0.85914 0.93923 + Alpha virt. eigenvalues -- 1.01390 1.03728 1.06631 1.10073 1.12224 + Alpha virt. eigenvalues -- 1.33027 1.33119 1.37529 1.47534 1.72825 + Alpha virt. eigenvalues -- 1.74065 1.87330 1.93855 2.01189 2.15574 + Alpha virt. eigenvalues -- 2.20678 2.26231 2.30366 2.35517 2.42565 + Alpha virt. eigenvalues -- 2.57017 2.69157 2.79297 2.97782 3.04667 + Alpha virt. eigenvalues -- 3.09726 3.27896 3.29739 3.44988 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.56556 -15.56512 -1.24507 -1.00140 -0.66419 + 1 1 N 1S 0.70513 0.70517 -0.14390 -0.13041 0.01242 + 2 2S 0.01162 0.01162 0.29808 0.28324 -0.03344 + 3 3S -0.00258 -0.00448 0.22323 0.22124 -0.05794 + 4 4PX -0.00087 -0.00084 -0.02264 -0.05820 0.07820 + 5 4PY -0.00051 -0.00034 -0.08363 0.10415 0.15286 + 6 4PZ 0.00095 0.00094 0.02930 0.04428 0.29154 + 7 5PX 0.00048 0.00027 0.00942 -0.00797 0.01823 + 8 5PY 0.00038 0.00137 -0.03718 0.04511 0.06519 + 9 5PZ -0.00028 -0.00061 0.00469 -0.00391 0.14311 + 10 6D 0 0.00022 0.00001 -0.00839 0.00627 0.02225 + 11 6D+1 0.00008 0.00005 -0.00051 -0.00007 -0.00202 + 12 6D-1 0.00009 0.00009 -0.00384 0.00423 -0.00461 + 13 6D+2 0.00037 0.00007 -0.01518 0.01229 0.00518 + 14 6D-2 -0.00007 -0.00004 0.00047 0.00007 0.00295 + 15 2 N 1S 0.70513 -0.70517 -0.14390 0.13041 0.01242 + 16 2S 0.01162 -0.01162 0.29808 -0.28324 -0.03344 + 17 3S -0.00258 0.00448 0.22323 -0.22124 -0.05794 + 18 4PX 0.00087 -0.00084 0.02264 -0.05820 -0.07820 + 19 4PY 0.00051 -0.00034 0.08363 0.10415 -0.15286 + 20 4PZ 0.00095 -0.00094 0.02930 -0.04428 0.29154 + 21 5PX -0.00048 0.00027 -0.00942 -0.00797 -0.01823 + 22 5PY -0.00038 0.00137 0.03718 0.04511 -0.06519 + 23 5PZ -0.00028 0.00061 0.00469 0.00391 0.14311 + 24 6D 0 0.00022 -0.00001 -0.00839 -0.00627 0.02225 + 25 6D+1 -0.00008 0.00005 0.00051 -0.00007 0.00202 + 26 6D-1 -0.00009 0.00009 0.00384 0.00423 0.00461 + 27 6D+2 0.00037 -0.00007 -0.01518 -0.01229 0.00518 + 28 6D-2 -0.00007 0.00004 0.00047 -0.00007 0.00295 + 29 3 H 1S -0.00027 0.00007 0.11369 0.17665 0.26746 + 30 2S 0.00044 0.00031 0.00436 0.02155 0.08312 + 31 3PX 0.00009 0.00009 -0.00829 -0.01077 -0.00597 + 32 3PY 0.00009 0.00015 -0.00903 -0.00840 -0.01026 + 33 3PZ 0.00050 0.00048 -0.01889 -0.02378 -0.02185 + 34 4 H 1S -0.00018 -0.00002 0.11622 0.18008 -0.09529 + 35 2S 0.00055 0.00023 0.00354 0.01895 -0.03011 + 36 3PX -0.00048 -0.00050 0.02001 0.02569 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0.00004 0.00017 + 42 3PY -0.00003 0.00126 0.00144 0.00015 -0.00002 + 43 3PZ 0.00067 0.00111 0.00003 0.00002 0.00001 + 44 6 H 1S 0.10363 0.00717 0.00296 0.00151 -0.00042 + 45 2S 0.02421 0.00199 0.00074 0.00006 -0.00002 + 46 3PX 0.00025 0.00086 0.00058 0.00004 -0.00001 + 47 3PY 0.00093 0.00135 -0.00003 0.00001 -0.00002 + 48 3PZ 0.00107 -0.00006 0.00480 -0.00008 0.00018 + 26 27 28 29 30 + 26 6D-1 0.00119 + 27 6D+2 0.00000 0.00279 + 28 6D-2 0.00000 0.00000 0.00097 + 29 3 H 1S 0.00026 -0.00001 0.00000 0.39012 + 30 2S 0.00011 -0.00006 0.00000 0.08042 0.04198 + 31 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 32 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 + 33 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00002 -0.00005 0.00042 -0.00539 -0.01311 + 35 2S 0.00001 -0.00009 0.00017 -0.01030 -0.00938 + 36 3PX 0.00000 0.00001 0.00002 0.00015 -0.00036 + 37 3PY 0.00000 0.00001 0.00002 0.00003 0.00002 + 38 3PZ 0.00001 0.00000 0.00000 0.00114 0.00040 + 39 5 H 1S 0.00141 0.00000 0.00014 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-0.00001 -0.00004 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 44 6 H 1S -0.00001 -0.00001 0.00000 0.00008 0.00147 + 45 2S -0.00003 -0.00004 0.00001 0.00147 0.00254 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 47 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 3PX 0.00383 + 37 3PY 0.00000 0.00060 + 38 3PZ 0.00000 0.00000 0.00137 + 39 5 H 1S 0.00000 -0.00002 -0.00001 0.39012 + 40 2S 0.00002 -0.00008 -0.00007 0.08042 0.04198 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 0.00000 0.00000 -0.00539 -0.01311 + 45 2S 0.00004 -0.00001 0.00000 -0.01030 -0.00938 + 46 3PX 0.00000 0.00000 0.00000 0.00015 -0.00036 + 47 3PY 0.00000 0.00000 0.00000 0.00003 0.00002 + 48 3PZ 0.00000 0.00000 0.00000 0.00114 0.00040 + 41 42 43 44 45 + 41 3PX 0.00137 + 42 3PY 0.00000 0.00095 + 43 3PZ 0.00000 0.00000 0.00355 + 44 6 H 1S 0.00126 -0.00002 0.00014 0.38481 + 45 2S 0.00040 -0.00002 -0.00026 0.07018 0.03167 + 46 3PX 0.00011 0.00000 0.00014 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00015 0.00001 0.00008 0.00000 0.00000 + 46 47 48 + 46 3PX 0.00383 + 47 3PY 0.00000 0.00060 + 48 3PZ 0.00000 0.00000 0.00137 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99856 0.99928 0.99928 0.00000 + 2 2S 0.76236 0.38118 0.38118 0.00000 + 3 3S 0.65991 0.32996 0.32996 0.00000 + 4 4PX 0.83199 0.41599 0.41599 0.00000 + 5 4PY 0.64548 0.32274 0.32274 0.00000 + 6 4PZ 0.84209 0.42104 0.42104 0.00000 + 7 5PX 0.52430 0.26215 0.26215 0.00000 + 8 5PY 0.35455 0.17727 0.17727 0.00000 + 9 5PZ 0.54262 0.27131 0.27131 0.00000 + 10 6D 0 0.01206 0.00603 0.00603 0.00000 + 11 6D+1 0.00005 0.00002 0.00002 0.00000 + 12 6D-1 0.00805 0.00403 0.00403 0.00000 + 13 6D+2 0.01669 0.00835 0.00835 0.00000 + 14 6D-2 0.00692 0.00346 0.00346 0.00000 + 15 2 N 1S 1.99856 0.99928 0.99928 0.00000 + 16 2S 0.76236 0.38118 0.38118 0.00000 + 17 3S 0.65991 0.32996 0.32996 0.00000 + 18 4PX 0.83199 0.41599 0.41599 0.00000 + 19 4PY 0.64548 0.32274 0.32274 0.00000 + 20 4PZ 0.84209 0.42104 0.42104 0.00000 + 21 5PX 0.52430 0.26215 0.26215 0.00000 + 22 5PY 0.35455 0.17727 0.17727 0.00000 + 23 5PZ 0.54262 0.27131 0.27131 0.00000 + 24 6D 0 0.01206 0.00603 0.00603 0.00000 + 25 6D+1 0.00005 0.00002 0.00002 0.00000 + 26 6D-1 0.00805 0.00403 0.00403 0.00000 + 27 6D+2 0.01669 0.00835 0.00835 0.00000 + 28 6D-2 0.00692 0.00346 0.00346 0.00000 + 29 3 H 1S 0.73826 0.36913 0.36913 0.00000 + 30 2S 0.11466 0.05733 0.05733 0.00000 + 31 3PX 0.01463 0.00731 0.00731 0.00000 + 32 3PY 0.01030 0.00515 0.00515 0.00000 + 33 3PZ 0.02924 0.01462 0.01462 0.00000 + 34 4 H 1S 0.73193 0.36596 0.36596 0.00000 + 35 2S 0.10173 0.05087 0.05087 0.00000 + 36 3PX 0.03118 0.01559 0.01559 0.00000 + 37 3PY 0.00771 0.00385 0.00385 0.00000 + 38 3PZ 0.01472 0.00736 0.00736 0.00000 + 39 5 H 1S 0.73826 0.36913 0.36913 0.00000 + 40 2S 0.11466 0.05733 0.05733 0.00000 + 41 3PX 0.01463 0.00731 0.00731 0.00000 + 42 3PY 0.01030 0.00515 0.00515 0.00000 + 43 3PZ 0.02924 0.01462 0.01462 0.00000 + 44 6 H 1S 0.73193 0.36596 0.36596 0.00000 + 45 2S 0.10173 0.05087 0.05087 0.00000 + 46 3PX 0.03118 0.01559 0.01559 0.00000 + 47 3PY 0.00771 0.00385 0.00385 0.00000 + 48 3PZ 0.01472 0.00736 0.00736 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.213771 0.287548 0.388645 0.393216 -0.037527 -0.040019 + 2 N 0.287548 6.213771 -0.037527 -0.040019 0.388645 0.393216 + 3 H 0.388645 -0.037527 0.598804 -0.034815 -0.008636 0.000626 + 4 H 0.393216 -0.040019 -0.034815 0.562642 0.000626 0.005620 + 5 H -0.037527 0.388645 -0.008636 0.000626 0.598804 -0.034815 + 6 H -0.040019 0.393216 0.000626 0.005620 -0.034815 0.562642 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.205634 0.000000 + 2 N -0.205634 0.000000 + 3 H 0.092903 0.000000 + 4 H 0.112730 0.000000 + 5 H 0.092903 0.000000 + 6 H 0.112730 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 82.1460 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.1320 Tot= 2.1320 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.8902 YY= -12.7301 ZZ= -12.6853 + XY= -2.6151 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5450 YY= -0.2949 ZZ= -0.2501 + XY= -2.6151 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 2.9124 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1737 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 3.3818 XYZ= 1.9660 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.3269 YYYY= -59.8046 ZZZZ= -16.4361 XXXY= -0.9111 + XXXZ= 0.0000 YYYX= -1.1122 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.6686 XXZZ= -5.7211 YYZZ= -12.1951 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7402 + N-N= 4.147300574520D+01 E-N=-3.441321377049D+02 KE= 1.110180705472D+02 + Symmetry A KE= 5.705632286251D+01 + Symmetry B KE= 5.396174768467D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.565560 22.124939 + 2 O -15.565117 22.128130 + 3 O -1.245073 1.852298 + 4 O -1.001398 1.851344 + 5 O -0.664187 1.311426 + 6 O -0.656251 1.288992 + 7 O -0.593025 1.541015 + 8 O -0.407438 1.712408 + 9 O -0.403975 1.698484 + 10 V 0.184295 0.694456 + 11 V 0.216814 0.812358 + 12 V 0.261394 0.687386 + 13 V 0.270878 0.692166 + 14 V 0.446463 2.070049 + 15 V 0.757547 1.671889 + 16 V 0.768401 1.836978 + 17 V 0.840326 1.907750 + 18 V 0.859136 2.402826 + 19 V 0.939230 2.352200 + 20 V 1.013899 2.588718 + 21 V 1.037284 2.483909 + 22 V 1.066307 2.646072 + 23 V 1.100733 2.822311 + 24 V 1.122240 2.516133 + 25 V 1.330273 2.027609 + 26 V 1.331194 1.911079 + 27 V 1.375286 2.330676 + 28 V 1.475340 2.308175 + 29 V 1.728249 2.279012 + 30 V 1.740654 2.258116 + 31 V 1.873300 2.468222 + 32 V 1.938551 2.376855 + 33 V 2.011887 2.697057 + 34 V 2.155741 2.738388 + 35 V 2.206781 3.115221 + 36 V 2.262308 3.276985 + 37 V 2.303661 3.477868 + 38 V 2.355173 3.606613 + 39 V 2.425655 3.506399 + 40 V 2.570169 3.517681 + 41 V 2.691567 3.728628 + 42 V 2.792965 3.896032 + 43 V 2.977818 3.940340 + 44 V 3.046674 4.061748 + 45 V 3.097261 4.613229 + 46 V 3.278956 4.762355 + 47 V 3.297387 4.771813 + 48 V 3.449875 4.986585 + Total kinetic energy from orbitals= 1.110180705472D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:01:43 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H4N2\LOOS\26-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.43687706\H,1,1 + .01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64730213, + 1\H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1,106.79 + 854321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF=-111.18 + 60522\MP2=-111.5366477\MP3=-111.5572412\PUHF=-111.1860522\PMP2-0=-111. + 5366477\MP4SDQ=-111.5611044\CCSD=-111.5616989\CCSD(T)=-111.5705024\RMS + D=1.465e-09\PG=C02 [X(H4N2)]\\@ + + + IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS + AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL + CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. + + -- C. A. COULSON, 1951 + Job cpu time: 0 days 0 hours 0 minutes 21.5 seconds. + File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:01:44 2019. diff --git a/G09/Molecules/VDZ/N2H4.xyz b/G09/Molecules/VDZ/N2H4.xyz new file mode 100644 index 0000000..598292d --- /dev/null +++ b/G09/Molecules/VDZ/N2H4.xyz @@ -0,0 +1,15 @@ +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/G09/Molecules/VDZ/NH.inp b/G09/Molecules/VDZ/NH.inp new file mode 100644 index 0000000..831f3ec --- /dev/null +++ b/G09/Molecules/VDZ/NH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/G09/Molecules/VDZ/NH.out b/G09/Molecules/VDZ/NH.out new file mode 100644 index 0000000..bdba401 --- /dev/null +++ b/G09/Molecules/VDZ/NH.out @@ -0,0 +1,949 @@ + Entering Gaussian System, Link 0=g09 + Input=NH.inp + Output=NH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39990.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39991. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:01:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + N + H 1 RNH + Variables: + RNH 1.04473 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 1 + AtmWgt= 14.0030740 1.0078250 + NucSpn= 2 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 2.7928460 + AtZNuc= 7.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.044733 + --------------------------------------------------------------------- + Stoichiometry HN(3) + Framework group C*V[C*(HN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.130592 + 2 1 0 0.000000 0.000000 -0.914141 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012 + Leave Link 202 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.246782359255 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.246782359255 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.246782359255 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.246782359255 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.246782359255 + 0.8170000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.727476514787 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.727476514787 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.727476514787 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 3.5456343097 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 9.67D-02 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.8328927127313 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 3-SG. + Leave Link 401 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868738. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.9526876666317 + DIIS: error= 3.19D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.9526876666317 IErMin= 1 ErrMin= 3.19D-02 + ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-02 BMatP= 1.75D-02 + IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.309 Goal= None Shift= 0.000 + GapD= 0.309 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.90D-03 MaxDP=3.62D-02 OVMax= 2.96D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -54.9556865630105 Delta-E= -0.002998896379 Rises=F Damp=T + DIIS: error= 1.75D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.9556865630105 IErMin= 2 ErrMin= 1.75D-02 + ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-03 BMatP= 1.75D-02 + IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01 + Coeff-Com: -0.104D+01 0.204D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.856D+00 0.186D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.93D-03 MaxDP=2.07D-02 DE=-3.00D-03 OVMax= 1.04D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -54.9593394745026 Delta-E= -0.003652911492 Rises=F Damp=F + DIIS: error= 1.62D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -54.9593394745026 IErMin= 3 ErrMin= 1.62D-03 + ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 4.93D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 + Coeff-Com: -0.142D+00 0.227D+00 0.915D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.139D+00 0.223D+00 0.916D+00 + Gap= 0.307 Goal= None Shift= 0.000 + RMSDP=3.78D-04 MaxDP=4.29D-03 DE=-3.65D-03 OVMax= 4.70D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -54.9594186332545 Delta-E= -0.000079158752 Rises=F Damp=F + DIIS: error= 4.75D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.9594186332545 IErMin= 4 ErrMin= 4.75D-04 + ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-06 BMatP= 5.67D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03 + Coeff-Com: 0.121D+00-0.229D+00-0.238D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.121D+00-0.228D+00-0.237D+00 0.134D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=2.23D-04 MaxDP=2.09D-03 DE=-7.92D-05 OVMax= 2.13D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -54.9594290226650 Delta-E= -0.000010389410 Rises=F Damp=F + DIIS: error= 1.27D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.9594290226650 IErMin= 5 ErrMin= 1.27D-04 + ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 5.85D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 + Coeff-Com: 0.363D-01-0.671D-01-0.587D-01 0.353D+00 0.737D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.362D-01-0.670D-01-0.586D-01 0.352D+00 0.737D+00 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.85D-05 MaxDP=1.19D-04 DE=-1.04D-05 OVMax= 1.47D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -54.9594292005545 Delta-E= -0.000000177889 Rises=F Damp=F + DIIS: error= 3.18D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.9594292005545 IErMin= 6 ErrMin= 3.18D-05 + ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 3.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-02 0.437D-02 0.250D-01-0.899D-01-0.343D+00 0.141D+01 + Coeff: -0.253D-02 0.437D-02 0.250D-01-0.899D-01-0.343D+00 0.141D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.23D-05 MaxDP=7.93D-05 DE=-1.78D-07 OVMax= 1.07D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -54.9594292309158 Delta-E= -0.000000030361 Rises=F Damp=F + DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.9594292309158 IErMin= 7 ErrMin= 2.39D-06 + ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 3.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.293D-04 0.690D-04-0.191D-02 0.360D-02 0.286D-01-0.133D+00 + Coeff-Com: 0.110D+01 + Coeff: -0.293D-04 0.690D-04-0.191D-02 0.360D-02 0.286D-01-0.133D+00 + Coeff: 0.110D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.45D-06 MaxDP=8.41D-06 DE=-3.04D-08 OVMax= 1.36D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -54.9594292312252 Delta-E= -0.000000000309 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -54.9594292312252 IErMin= 8 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 1.44D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D-04 0.497D-04-0.517D-04 0.388D-03 0.215D-02-0.120D-01 + Coeff-Com: -0.110D+00 0.112D+01 + Coeff: -0.259D-04 0.497D-04-0.517D-04 0.388D-03 0.215D-02-0.120D-01 + Coeff: -0.110D+00 0.112D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=2.08D-07 MaxDP=1.21D-06 DE=-3.09D-10 OVMax= 1.66D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -54.9594292312306 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.46D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -54.9594292312306 IErMin= 9 ErrMin= 2.46D-08 + ErrMax= 2.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-14 BMatP= 2.65D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D-05 0.489D-05 0.360D-04-0.159D-03-0.593D-03 0.322D-02 + Coeff-Com: 0.200D-02-0.110D+00 0.111D+01 + Coeff: -0.285D-05 0.489D-05 0.360D-04-0.159D-03-0.593D-03 0.322D-02 + Coeff: 0.200D-02-0.110D+00 0.111D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=6.67D-09 MaxDP=5.42D-08 DE=-5.43D-12 OVMax= 4.50D-08 + + SCF Done: E(ROHF) = -54.9594292312 A.U. after 9 cycles + NFock= 9 Conv=0.67D-08 -V/T= 2.0007 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 5.491840535845D+01 PE=-1.365127814383D+02 EE= 2.308931253892D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:01:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 8.79D-05 + Largest core mixing into a valence orbital is 2.29D-05 + Largest valence mixing into a core orbital is 1.46D-04 + Largest core mixing into a valence orbital is 6.24D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 18 NOA= 4 NOB= 2 NVA= 14 NVB= 16 + Singles contribution to E2= -0.4232759118D-02 + Leave Link 801 at Tue Mar 26 00:01:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33383996 + LASXX= 2427 LTotXX= 2427 LenRXX= 2427 + LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120 + NonZer= 16848 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 738443 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33383996 + LASXX= 1396 LTotXX= 1396 LenRXX= 7560 + LTotAB= 1113 MaxLAS= 7560 LenRXY= 1113 + NonZer= 8424 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729569 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6288961371D-02 E2= -0.2223970658D-01 + alpha-beta T2 = 0.2376491865D-01 E2= -0.8148592299D-01 + beta-beta T2 = 0.8210685255D-03 E2= -0.2832375807D-02 + ANorm= 0.1016386773D+01 + E2 = -0.1107907645D+00 EUMP2 = -0.55070219995729D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.54959429231D+02 E(PMP2)= -0.55070219996D+02 + Leave Link 804 at Tue Mar 26 00:01:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.18560462D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1013039D-02 conv= 1.00D-05. + RLE energy= -0.1091568089 + E3= -0.16893412D-01 EROMP3= -0.55087113408D+02 + E4(SDQ)= -0.22096342D-02 ROMP4(SDQ)= -0.55089323042D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10912975 E(Corr)= -55.068558978 + NORM(A)= 0.10158313D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0872629D-01 conv= 1.00D-05. + RLE energy= -0.1112514249 + DE(Corr)= -0.12575012 E(CORR)= -55.085179353 Delta=-1.66D-02 + NORM(A)= 0.10164737D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.8649627D-02 conv= 1.00D-05. + RLE energy= -0.1176741501 + DE(Corr)= -0.12616198 E(CORR)= -55.085591210 Delta=-4.12D-04 + NORM(A)= 0.10186940D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.6102773D-02 conv= 1.00D-05. + RLE energy= -0.1460098826 + DE(Corr)= -0.12758851 E(CORR)= -55.087017740 Delta=-1.43D-03 + NORM(A)= 0.10318770D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.0217215D-02 conv= 1.00D-05. + RLE energy= -0.1305968960 + DE(Corr)= -0.13373438 E(CORR)= -55.093163611 Delta=-6.15D-03 + NORM(A)= 0.10241021D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.6311499D-03 conv= 1.00D-05. + RLE energy= -0.1304646100 + DE(Corr)= -0.13045298 E(CORR)= -55.089882213 Delta= 3.28D-03 + NORM(A)= 0.10240782D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.4034319D-04 conv= 1.00D-05. + RLE energy= -0.1304366952 + DE(Corr)= -0.13044023 E(CORR)= -55.089869465 Delta= 1.27D-05 + NORM(A)= 0.10240612D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.8625514D-04 conv= 1.00D-05. + RLE energy= -0.1304327766 + DE(Corr)= -0.13043202 E(CORR)= -55.089861247 Delta= 8.22D-06 + NORM(A)= 0.10240586D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.7552085D-05 conv= 1.00D-05. + RLE energy= -0.1304307632 + DE(Corr)= -0.13043120 E(CORR)= -55.089860431 Delta= 8.17D-07 + NORM(A)= 0.10240575D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2180874D-05 conv= 1.00D-05. + RLE energy= -0.1304306262 + DE(Corr)= -0.13043064 E(CORR)= -55.089859874 Delta= 5.57D-07 + NORM(A)= 0.10240575D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.3631382D-06 conv= 1.00D-05. + RLE energy= -0.1304306456 + DE(Corr)= -0.13043066 E(CORR)= -55.089859892 Delta=-1.79D-08 + NORM(A)= 0.10240575D+01 + CI/CC converged in 11 iterations to DelEn=-1.79D-08 Conv= 1.00D-07 ErrA1= 4.36D-06 Conv= 1.00D-05 + Largest amplitude= 4.98D-02 + Time for triples= 1.33 seconds. + T4(CCSD)= -0.15782345D-02 + T5(CCSD)= -0.10421781D-04 + CCSD(T)= -0.55091448548D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + The electronic state is 3-SG. + Alpha occ. eigenvalues -- -15.63372 -1.15007 -0.57906 -0.52899 -0.52899 + Alpha virt. eigenvalues -- 0.19041 0.74254 0.90003 0.90003 0.95656 + Alpha virt. eigenvalues -- 1.22642 1.42836 1.42836 1.96827 1.96827 + Alpha virt. eigenvalues -- 2.17965 2.43244 2.43244 3.12584 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.63372 -1.15007 -0.57906 -0.52899 -0.52899 + 1 1 N 1S 0.99750 -0.20003 -0.08814 0.00000 0.00000 + 2 2S 0.01457 0.43922 0.19166 0.00000 0.00000 + 3 3S -0.00357 0.42432 0.39212 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.65767 + 5 4PY 0.00000 0.00000 0.00000 0.65767 0.00000 + 6 4PZ -0.00209 -0.11419 0.47858 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.47584 + 8 5PY 0.00000 0.00000 0.00000 0.47584 0.00000 + 9 5PZ 0.00055 -0.02268 0.29836 0.00000 0.00000 + 10 6D 0 0.00070 0.00918 -0.02859 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02147 + 12 6D-1 0.00000 0.00000 0.00000 -0.02147 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00079 0.26667 -0.34739 0.00000 0.00000 + 16 2S 0.00097 0.03131 -0.12118 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.02253 + 18 3PY 0.00000 0.00000 0.00000 0.02253 0.00000 + 19 3PZ -0.00115 0.04070 -0.02155 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.19041 0.74254 0.90003 0.90003 0.95656 + 1 1 N 1S 0.07354 0.03817 0.00000 0.00000 0.04264 + 2 2S -0.07318 -0.11161 0.00000 0.00000 -0.35960 + 3 3S -1.00153 0.02954 0.00000 0.00000 -0.23462 + 4 4PX 0.00000 0.00000 -0.96889 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 -0.96889 0.00000 + 6 4PZ 0.24961 0.28115 0.00000 0.00000 -0.82738 + 7 5PX 0.00000 0.00000 1.07656 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 1.07656 0.00000 + 9 5PZ 0.61841 0.40164 0.00000 0.00000 1.39218 + 10 6D 0 -0.02650 0.17361 0.00000 0.00000 -0.03825 + 11 6D+1 0.00000 0.00000 0.00320 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00320 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.05184 1.27445 0.00000 0.00000 0.37144 + 16 2S 1.63831 -0.77364 0.00000 0.00000 0.49346 + 17 3PX 0.00000 0.00000 -0.02527 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 -0.02527 0.00000 + 19 3PZ 0.03470 -0.22238 0.00000 0.00000 0.26736 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 1.22642 1.42836 1.42836 1.96827 1.96827 + 1 1 N 1S 0.02176 0.00000 0.00000 0.00000 0.00000 + 2 2S -1.66360 0.00000 0.00000 0.00000 0.00000 + 3 3S 2.58042 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 -0.06212 0.00000 0.00000 + 5 4PY 0.00000 -0.06212 0.00000 0.00000 0.00000 + 6 4PZ 0.10053 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 -0.27597 0.00000 0.00000 + 8 5PY 0.00000 -0.27597 0.00000 0.00000 0.00000 + 9 5PZ -0.88367 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00614 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 -0.33827 0.00000 0.00000 + 12 6D-1 0.00000 -0.33827 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 1.00000 + 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 15 2 H 1S -0.39496 0.00000 0.00000 0.00000 0.00000 + 16 2S -1.07091 0.00000 0.00000 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.86675 0.00000 0.00000 + 18 3PY 0.00000 0.86675 0.00000 0.00000 0.00000 + 19 3PZ -0.29932 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + V V V V + Eigenvalues -- 2.17965 2.43244 2.43244 3.12584 + 1 1 N 1S 0.01495 0.00000 0.00000 0.05773 + 2 2S -0.54871 0.00000 0.00000 -0.11058 + 3 3S -0.01648 0.00000 0.00000 -1.54905 + 4 4PX 0.00000 0.00000 -0.01232 0.00000 + 5 4PY 0.00000 -0.01232 0.00000 0.00000 + 6 4PZ 0.63244 0.00000 0.00000 0.68642 + 7 5PX 0.00000 0.00000 -0.24322 0.00000 + 8 5PY 0.00000 -0.24322 0.00000 0.00000 + 9 5PZ -0.18717 0.00000 0.00000 1.05051 + 10 6D 0 0.43677 0.00000 0.00000 -1.32854 + 11 6D+1 0.00000 0.00000 1.03556 0.00000 + 12 6D-1 0.00000 1.03556 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04403 0.00000 0.00000 1.72234 + 16 2S 0.25030 0.00000 0.00000 0.54438 + 17 3PX 0.00000 0.00000 0.76776 0.00000 + 18 3PY 0.00000 0.76776 0.00000 0.00000 + 19 3PZ 0.98569 0.00000 0.00000 1.36815 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04280 + 2 2S -0.09022 0.22986 + 3 3S -0.12301 0.26147 0.33382 + 4 4PX 0.00000 0.00000 0.00000 0.43253 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.43253 + 6 4PZ -0.02142 0.04154 0.13921 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31295 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31295 + 9 5PZ -0.02121 0.04723 0.10737 0.00000 0.00000 + 10 6D 0 0.00139 -0.00144 -0.00732 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01412 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01412 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02351 0.05054 -0.02306 0.00000 0.00000 + 16 2S 0.00538 -0.00946 -0.03423 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.01482 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.01482 + 19 3PZ -0.00739 0.01373 0.00882 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.24208 + 7 5PX 0.00000 0.22643 + 8 5PY 0.00000 0.00000 0.22643 + 9 5PZ 0.14538 0.00000 0.00000 0.08954 + 10 6D 0 -0.01473 0.00000 0.00000 -0.00874 0.00090 + 11 6D+1 0.00000 -0.01022 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01022 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.19670 0.00000 0.00000 -0.10970 0.01238 + 16 2S -0.06157 0.00000 0.00000 -0.03686 0.00375 + 17 3PX 0.00000 0.01072 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01072 0.00000 0.00000 + 19 3PZ -0.01496 0.00000 0.00000 -0.00735 0.00099 + 11 12 13 14 15 + 11 6D+1 0.00046 + 12 6D-1 0.00000 0.00046 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.19179 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.05045 + 17 3PX -0.00048 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00048 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01834 + 16 17 18 19 + 16 2S 0.01567 + 17 3PX 0.00000 0.00051 + 18 3PY 0.00000 0.00000 0.00051 + 19 3PZ 0.00388 0.00000 0.00000 0.00212 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04280 + 2 2S -0.09022 0.22986 + 3 3S -0.12301 0.26147 0.33382 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.02142 0.04154 0.13921 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.02121 0.04723 0.10737 0.00000 0.00000 + 10 6D 0 0.00139 -0.00144 -0.00732 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02351 0.05054 -0.02306 0.00000 0.00000 + 16 2S 0.00538 -0.00946 -0.03423 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00739 0.01373 0.00882 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.24208 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.14538 0.00000 0.00000 0.08954 + 10 6D 0 -0.01473 0.00000 0.00000 -0.00874 0.00090 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.19670 0.00000 0.00000 -0.10970 0.01238 + 16 2S -0.06157 0.00000 0.00000 -0.03686 0.00375 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.01496 0.00000 0.00000 -0.00735 0.00099 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.19179 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.05045 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01834 + 16 17 18 19 + 16 2S 0.01567 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00388 0.00000 0.00000 0.00212 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08559 + 2 2S -0.03905 0.45972 + 3 3S -0.04471 0.41586 0.66764 + 4 4PX 0.00000 0.00000 0.00000 0.43253 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.43253 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16341 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.16341 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00221 0.03027 -0.02167 0.00000 0.00000 + 16 2S 0.00080 -0.00757 -0.04695 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00282 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00282 + 19 3PZ -0.00138 0.01145 0.00563 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.48416 + 7 5PX 0.00000 0.22643 + 8 5PY 0.00000 0.00000 0.22643 + 9 5PZ 0.15182 0.00000 0.00000 0.17907 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00180 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.12348 0.00000 0.00000 0.13301 0.00764 + 16 2S 0.01777 0.00000 0.00000 0.03375 0.00034 + 17 3PX 0.00000 0.00363 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00363 0.00000 0.00000 + 19 3PZ 0.01210 0.00000 0.00000 0.00154 0.00043 + 11 12 13 14 15 + 11 6D+1 0.00046 + 12 6D-1 0.00000 0.00046 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.38359 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.06910 + 17 3PX 0.00018 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00018 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.03133 + 17 3PX 0.00000 0.00051 + 18 3PY 0.00000 0.00000 0.00051 + 19 3PZ 0.00000 0.00000 0.00000 0.00424 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99904 0.99952 0.99952 0.00000 + 2 2S 0.87068 0.43534 0.43534 0.00000 + 3 3S 0.97580 0.48790 0.48790 0.00000 + 4 4PX 0.59875 0.59875 0.00000 0.59875 + 5 4PY 0.59875 0.59875 0.00000 0.59875 + 6 4PZ 0.78932 0.39466 0.39466 0.00000 + 7 5PX 0.39347 0.39347 0.00000 0.39347 + 8 5PY 0.39347 0.39347 0.00000 0.39347 + 9 5PZ 0.49919 0.24960 0.24960 0.00000 + 10 6D 0 0.01021 0.00510 0.00510 0.00000 + 11 6D+1 0.00064 0.00064 0.00000 0.00064 + 12 6D-1 0.00064 0.00064 0.00000 0.00064 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.72319 0.36159 0.36159 0.00000 + 16 2S 0.09856 0.04928 0.04928 0.00000 + 17 3PX 0.00714 0.00714 0.00000 0.00714 + 18 3PY 0.00714 0.00714 0.00000 0.00714 + 19 3PZ 0.03401 0.01700 0.01700 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.818300 0.311664 + 2 H 0.311664 0.558371 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 1.972462 0.013262 + 2 H 0.013262 0.001015 + Mulliken charges and spin densities: + 1 2 + 1 N -0.129965 1.985723 + 2 H 0.129965 0.014277 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 2.000000 + Electronic spatial extent (au): = 16.6535 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.6409 Tot= 1.6409 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.0679 YY= -6.0679 ZZ= -5.6764 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1305 YY= -0.1305 ZZ= 0.2610 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1735 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3058 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.3058 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8226 YYYY= -4.8226 ZZZZ= -7.9448 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.6075 XXZZ= -2.3773 YYZZ= -2.3773 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.545634309682D+00 E-N=-1.365127814073D+02 KE= 5.491840535845D+01 + Symmetry A1 KE= 5.130872548119D+01 + Symmetry A2 KE= 2.810154492295D-51 + Symmetry B1 KE= 1.804839938631D+00 + Symmetry B2 KE= 1.804839938631D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.633719 22.146396 + 2 O -1.150071 1.931122 + 3 O -0.579062 1.576845 + 4 O -0.528990 1.804840 + 5 O -0.528990 1.804840 + 6 V 0.190409 0.713724 + 7 V 0.742539 1.852146 + 8 V 0.900029 2.677568 + 9 V 0.900029 2.677568 + 10 V 0.956559 2.509906 + 11 V 1.226417 2.724758 + 12 V 1.428357 1.984100 + 13 V 1.428357 1.984100 + 14 V 1.968265 2.859500 + 15 V 1.968265 2.859500 + 16 V 2.179650 3.396850 + 17 V 2.432441 3.177893 + 18 V 2.432441 3.177893 + 19 V 3.125843 4.600905 + Total kinetic energy from orbitals= 5.852808523571D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.120353 1.120353 -2.240706 + 2 Atom -0.106700 -0.106700 0.213399 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.2407 -86.419 -30.836 -28.826 0.0000 0.0000 1.0000 + 1 N(14) Bbb 1.1204 43.210 15.418 14.413 0.0000 1.0000 0.0000 + Bcc 1.1204 43.210 15.418 14.413 1.0000 0.0000 0.0000 + + Baa -0.1067 -56.930 -20.314 -18.990 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.1067 -56.930 -20.314 -18.990 0.0000 1.0000 0.0000 + Bcc 0.2134 113.860 40.628 37.980 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1N1(3)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447328\\Ve + rsion=ES64L-G09RevD.01\State=3-SG\HF=-54.9594292\MP2=-55.07022\MP3=-55 + .0871134\PUHF=-54.9594292\PMP2-0=-55.07022\MP4SDQ=-55.089323\CCSD=-55. + 0898599\CCSD(T)=-55.0914485\RMSD=6.668e-09\PG=C*V [C*(H1N1)]\\@ + + + 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY + MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR + WISDOM, IN THE GRAVE, WHITHER THOU GOEST. + 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO + THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO + THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET + FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. + 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES + THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE + CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL + TIME, WHEN IT FALLETH SUDDENLY UPON THEM. + ECCLESIASTES 9 + Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:01:53 2019. diff --git a/G09/Molecules/VDZ/NH.xyz b/G09/Molecules/VDZ/NH.xyz new file mode 100644 index 0000000..d2f8a7c --- /dev/null +++ b/G09/Molecules/VDZ/NH.xyz @@ -0,0 +1,5 @@ +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/G09/Molecules/VDZ/NH2.inp b/G09/Molecules/VDZ/NH2.inp new file mode 100644 index 0000000..3f0f8c8 --- /dev/null +++ b/G09/Molecules/VDZ/NH2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/G09/Molecules/VDZ/NH2.out b/G09/Molecules/VDZ/NH2.out new file mode 100644 index 0000000..1e35693 --- /dev/null +++ b/G09/Molecules/VDZ/NH2.out @@ -0,0 +1,1121 @@ + Entering Gaussian System, Link 0=g09 + Input=NH2.inp + Output=NH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39992.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39993. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:01:53 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + H 1 RBH + H 1 RBH 2 HBH + Variables: + RBH 1.03128 + HBH 101.91771 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 14 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 + NucSpn= 2 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.031285 + 3 1 0 1.009056 0.000000 -0.212967 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 N 0.000000 + 2 H 1.031285 0.000000 + 3 H 1.031285 1.601985 0.000000 + Stoichiometry H2N(2) + Framework group C2V[C2(N),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.144352 + 2 1 0 0.000000 0.800992 -0.505232 + 3 1 0 0.000000 -0.800992 -0.505232 + --------------------------------------------------------------------- + Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925 + Leave Link 202 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.272785701268 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.272785701268 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.272785701268 + 0.8170000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.513656383558 -0.954749954440 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.513656383558 -0.954749954440 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.513656383558 -0.954749954440 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.513656383558 -0.954749954440 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.513656383558 -0.954749954440 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.513656383558 -0.954749954440 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 7.5140656681 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 24 RedAO= T EigKep= 5.74D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + Leave Link 302 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -55.5614375132800 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. + IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 + LenX= 33507476 LenY= 33506410 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -55.5308745988067 + DIIS: error= 4.24D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -55.5308745988067 IErMin= 1 ErrMin= 4.24D-02 + ErrMax= 4.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-02 BMatP= 4.54D-02 + IDIUse=3 WtCom= 5.76D-01 WtEn= 4.24D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.262 Goal= None Shift= 0.000 + GapD= 0.262 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.37D-03 MaxDP=7.83D-02 OVMax= 8.32D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -55.5473602330056 Delta-E= -0.016485634199 Rises=F Damp=T + DIIS: error= 1.58D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -55.5473602330056 IErMin= 2 ErrMin= 1.58D-02 + ErrMax= 1.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-03 BMatP= 4.54D-02 + IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01 + Coeff-Com: -0.411D+00 0.141D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.346D+00 0.135D+01 + Gap= 0.293 Goal= None Shift= 0.000 + RMSDP=2.07D-03 MaxDP=2.35D-02 DE=-1.65D-02 OVMax= 4.72D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -55.5624460966781 Delta-E= -0.015085863673 Rises=F Damp=F + DIIS: error= 2.56D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -55.5624460966781 IErMin= 3 ErrMin= 2.56D-03 + ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 7.57D-03 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 + Coeff-Com: -0.624D-01 0.572D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.608D-01 0.558D-01 0.101D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=4.20D-04 MaxDP=3.71D-03 DE=-1.51D-02 OVMax= 4.62D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -55.5625951747514 Delta-E= -0.000149078073 Rises=F Damp=F + DIIS: error= 4.43D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -55.5625951747514 IErMin= 4 ErrMin= 4.43D-04 + ErrMax= 4.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 1.29D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03 + Coeff-Com: 0.225D-01-0.282D-01-0.289D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.224D-01-0.280D-01-0.288D+00 0.129D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=1.45D-04 MaxDP=1.28D-03 DE=-1.49D-04 OVMax= 1.87D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -55.5626033454398 Delta-E= -0.000008170688 Rises=F Damp=F + DIIS: error= 7.87D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -55.5626033454398 IErMin= 5 ErrMin= 7.87D-05 + ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 3.96D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-02-0.393D-02-0.174D-01-0.359D-01 0.105D+01 + Coeff: 0.259D-02-0.393D-02-0.174D-01-0.359D-01 0.105D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=2.15D-04 DE=-8.17D-06 OVMax= 4.03D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -55.5626036297131 Delta-E= -0.000000284273 Rises=F Damp=F + DIIS: error= 3.34D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -55.5626036297131 IErMin= 6 ErrMin= 3.34D-05 + ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.351D-04-0.419D-03 0.586D-02 0.232D-02-0.343D+00 0.134D+01 + Coeff: -0.351D-04-0.419D-03 0.586D-02 0.232D-02-0.343D+00 0.134D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=1.21D-05 MaxDP=1.05D-04 DE=-2.84D-07 OVMax= 1.42D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -55.5626036589135 Delta-E= -0.000000029200 Rises=F Damp=F + DIIS: error= 6.34D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -55.5626036589135 IErMin= 7 ErrMin= 6.34D-06 + ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.124D-03-0.121D-03-0.219D-02 0.688D-02 0.421D-01-0.382D+00 + Coeff-Com: 0.134D+01 + Coeff: 0.124D-03-0.121D-03-0.219D-02 0.688D-02 0.421D-01-0.382D+00 + Coeff: 0.134D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=2.51D-06 MaxDP=2.02D-05 DE=-2.92D-08 OVMax= 3.21D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -55.5626036604016 Delta-E= -0.000000001488 Rises=F Damp=F + DIIS: error= 1.13D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -55.5626036604016 IErMin= 8 ErrMin= 1.13D-06 + ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 5.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.529D-04 0.685D-04 0.718D-03-0.268D-02-0.224D-02 0.871D-01 + Coeff-Com: -0.504D+00 0.142D+01 + Coeff: -0.529D-04 0.685D-04 0.718D-03-0.268D-02-0.224D-02 0.871D-01 + Coeff: -0.504D+00 0.142D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=3.54D-07 MaxDP=3.68D-06 DE=-1.49D-09 OVMax= 4.61D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -55.5626036604425 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 3.17D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -55.5626036604425 IErMin= 9 ErrMin= 3.17D-07 + ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 1.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.220D-05 0.223D-06-0.827D-04 0.241D-03-0.953D-03-0.741D-02 + Coeff-Com: 0.938D-01-0.351D+00 0.127D+01 + Coeff: 0.220D-05 0.223D-06-0.827D-04 0.241D-03-0.953D-03-0.741D-02 + Coeff: 0.938D-01-0.351D+00 0.127D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=4.10D-08 MaxDP=9.23D-07 DE=-4.09D-11 OVMax= 7.38D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -55.5626036604431 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.62D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -55.5626036604431 IErMin=10 ErrMin= 1.62D-08 + ErrMax= 1.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-15 BMatP= 5.32D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D-05 0.173D-05 0.247D-04-0.739D-04 0.364D-04 0.195D-02 + Coeff-Com: -0.181D-01 0.584D-01-0.200D+00 0.116D+01 + Coeff: -0.152D-05 0.173D-05 0.247D-04-0.739D-04 0.364D-04 0.195D-02 + Coeff: -0.181D-01 0.584D-01-0.200D+00 0.116D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=6.41D-09 MaxDP=6.93D-08 DE=-6.61D-13 OVMax= 5.71D-08 + + SCF Done: E(ROHF) = -55.5626036604 A.U. after 10 cycles + NFock= 10 Conv=0.64D-08 -V/T= 2.0014 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.548425616819D+01 PE=-1.456106429161D+02 EE= 2.704971741933D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.68D-05 + Largest core mixing into a valence orbital is 2.58D-05 + Largest valence mixing into a core orbital is 1.22D-04 + Largest core mixing into a valence orbital is 4.36D-05 + Range of M.O.s used for correlation: 2 24 + NBasis= 24 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 23 NOA= 4 NOB= 3 NVA= 19 NVB= 20 + Singles contribution to E2= -0.2744422939D-02 + Leave Link 801 at Tue Mar 26 00:01:55 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33378415 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 23184 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 23184 + LnScr1= 720896 LExtra= 0 Total= 1476670 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33378415 + LASXX= 4256 LTotXX= 4256 LenRXX= 7792 + LTotAB= 3536 MaxLAS= 17388 LenRXY= 0 + NonZer= 12048 LenScr= 720896 LnRSAI= 17388 + LnScr1= 720896 LExtra= 0 Total= 1466972 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6485968474D-02 E2= -0.2215516653D-01 + alpha-beta T2 = 0.3356282778D-01 E2= -0.1134365126D+00 + beta-beta T2 = 0.2950483835D-02 E2= -0.9887701745D-02 + ANorm= 0.1021874658D+01 + E2 = -0.1482238038D+00 EUMP2 = -0.55710827464230D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.55562603660D+02 E(PMP2)= -0.55710827464D+02 + Leave Link 804 at Tue Mar 26 00:01:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.18756525D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5837942D-02 conv= 1.00D-05. + RLE energy= -0.1460915236 + E3= -0.16590842D-01 EROMP3= -0.55727418307D+02 + E4(SDQ)= -0.20735645D-02 ROMP4(SDQ)= -0.55729491871D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14605911 E(Corr)= -55.708662766 + NORM(A)= 0.10211783D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3549003D-01 conv= 1.00D-05. + RLE energy= -0.1480264537 + DE(Corr)= -0.16237976 E(CORR)= -55.724983425 Delta=-1.63D-02 + NORM(A)= 0.10217615D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2446804D-01 conv= 1.00D-05. + RLE energy= -0.1581000318 + DE(Corr)= -0.16279605 E(CORR)= -55.725399715 Delta=-4.16D-04 + NORM(A)= 0.10253374D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.2466213D-02 conv= 1.00D-05. + RLE energy= -0.1699307696 + DE(Corr)= -0.16518643 E(CORR)= -55.727790089 Delta=-2.39D-03 + NORM(A)= 0.10306855D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5643794D-02 conv= 1.00D-05. + RLE energy= -0.1663267301 + DE(Corr)= -0.16812096 E(CORR)= -55.730724620 Delta=-2.93D-03 + NORM(A)= 0.10290401D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.2366842D-03 conv= 1.00D-05. + RLE energy= -0.1675901613 + DE(Corr)= -0.16727074 E(CORR)= -55.729874401 Delta= 8.50D-04 + NORM(A)= 0.10296545D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.9558962D-04 conv= 1.00D-05. + RLE energy= -0.1675785060 + DE(Corr)= -0.16758296 E(CORR)= -55.730186617 Delta=-3.12D-04 + NORM(A)= 0.10296463D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.7002643D-04 conv= 1.00D-05. + RLE energy= -0.1675786672 + DE(Corr)= -0.16757805 E(CORR)= -55.730181713 Delta= 4.90D-06 + NORM(A)= 0.10296465D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.6202475D-05 conv= 1.00D-05. + RLE energy= -0.1675787548 + DE(Corr)= -0.16757872 E(CORR)= -55.730182379 Delta=-6.66D-07 + NORM(A)= 0.10296465D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.1324691D-05 conv= 1.00D-05. + RLE energy= -0.1675787952 + DE(Corr)= -0.16757867 E(CORR)= -55.730182326 Delta= 5.33D-08 + NORM(A)= 0.10296466D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0890541D-05 conv= 1.00D-05. + RLE energy= -0.1675786730 + DE(Corr)= -0.16757878 E(CORR)= -55.730182442 Delta=-1.16D-07 + NORM(A)= 0.10296465D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.4115080D-06 conv= 1.00D-05. + RLE energy= -0.1675787103 + DE(Corr)= -0.16757871 E(CORR)= -55.730182366 Delta= 7.57D-08 + NORM(A)= 0.10296466D+01 + CI/CC converged in 12 iterations to DelEn= 7.57D-08 Conv= 1.00D-07 ErrA1= 2.41D-06 Conv= 1.00D-05 + Largest amplitude= 4.24D-02 + Time for triples= 2.83 seconds. + T4(CCSD)= -0.27193424D-02 + T5(CCSD)= 0.31994773D-04 + CCSD(T)= -0.55732869714D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:02:08 2019, MaxMem= 33554432 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -15.59058 -1.14571 -0.63154 -0.49783 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-0.00009 -0.00015 0.01023 + 21 22 23 24 + 21 2S 0.01896 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00372 0.00000 0.00168 + 24 3PZ 0.00271 0.00000 0.00077 0.00099 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.07988 + 2 2S -0.03537 0.41772 + 3 3S -0.03778 0.34515 0.54721 + 4 4PX 0.00000 0.00000 0.00000 0.40431 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41304 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16305 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10356 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00276 0.03572 0.00363 0.00000 0.07361 + 16 2S 0.00025 -0.00204 -0.02412 0.00000 0.01217 + 17 3PX 0.00000 0.00000 0.00000 0.00279 0.00000 + 18 3PY -0.00084 0.00658 0.00171 0.00000 0.00213 + 19 3PZ -0.00062 0.00502 0.00398 0.00000 0.00640 + 20 3 H 1S -0.00276 0.03572 0.00363 0.00000 0.07361 + 21 2S 0.00025 -0.00204 -0.02412 0.00000 0.01217 + 22 3PX 0.00000 0.00000 0.00000 0.00279 0.00000 + 23 3PY -0.00084 0.00658 0.00171 0.00000 0.00213 + 24 3PZ -0.00062 0.00502 0.00398 0.00000 0.00640 + 6 7 8 9 10 + 6 4PZ 0.53949 + 7 5PX 0.00000 0.24116 + 8 5PY 0.00000 0.00000 0.09524 + 9 5PZ 0.19986 0.00000 0.00000 0.28078 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00113 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.04708 0.00000 0.06701 0.05395 0.00030 + 16 2S 0.00634 0.00000 0.01848 0.01387 0.00001 + 17 3PX 0.00000 0.00376 0.00000 0.00000 0.00000 + 18 3PY 0.00802 0.00000 -0.00049 0.00333 0.00026 + 19 3PZ -0.00022 0.00000 0.00224 0.00109 0.00007 + 20 3 H 1S 0.04708 0.00000 0.06701 0.05395 0.00030 + 21 2S 0.00634 0.00000 0.01848 0.01387 0.00001 + 22 3PX 0.00000 0.00376 0.00000 0.00000 0.00000 + 23 3PY 0.00802 0.00000 -0.00049 0.00333 0.00026 + 24 3PZ -0.00022 0.00000 0.00224 0.00109 0.00007 + 11 12 13 14 15 + 11 6D+1 0.00066 + 12 6D-1 0.00000 0.00248 + 13 6D+2 0.00000 0.00000 0.00012 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00605 0.00066 0.00000 0.37734 + 16 2S 0.00000 0.00032 0.00002 0.00000 0.07636 + 17 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00018 -0.00002 0.00000 0.00000 + 19 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00605 0.00066 0.00000 -0.00441 + 21 2S 0.00000 0.00032 0.00002 0.00000 -0.01237 + 22 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00018 -0.00002 0.00000 0.00162 + 24 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.03791 + 17 3PX 0.00000 0.00049 + 18 3PY 0.00000 0.00000 0.00336 + 19 3PZ 0.00000 0.00000 0.00000 0.00198 + 20 3 H 1S -0.01237 0.00000 0.00162 0.00000 0.37734 + 21 2S -0.01110 0.00000 0.00011 0.00000 0.07636 + 22 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 23 3PY 0.00011 0.00000 0.00052 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 21 22 23 24 + 21 2S 0.03791 + 22 3PX 0.00000 0.00049 + 23 3PY 0.00000 0.00000 0.00336 + 24 3PZ 0.00000 0.00000 0.00000 0.00198 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99880 0.99940 0.99940 0.00000 + 2 2S 0.81809 0.40904 0.40904 0.00000 + 3 3S 0.82499 0.41249 0.41249 0.00000 + 4 4PX 0.57294 0.57294 0.00000 0.57294 + 5 4PY 0.70523 0.35261 0.35261 0.00000 + 6 4PZ 0.86181 0.43091 0.43091 0.00000 + 7 5PX 0.41172 0.41172 0.00000 0.41172 + 8 5PY 0.37328 0.18664 0.18664 0.00000 + 9 5PZ 0.62512 0.31256 0.31256 0.00000 + 10 6D 0 0.00242 0.00121 0.00121 0.00000 + 11 6D+1 0.00094 0.00094 0.00000 0.00094 + 12 6D-1 0.01575 0.00787 0.00787 0.00000 + 13 6D+2 0.00145 0.00072 0.00072 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.72381 0.36190 0.36190 0.00000 + 16 2S 0.11622 0.05811 0.05811 0.00000 + 17 3PX 0.00720 0.00720 0.00000 0.00720 + 18 3PY 0.02649 0.01325 0.01325 0.00000 + 19 3PZ 0.02002 0.01001 0.01001 0.00000 + 20 3 H 1S 0.72381 0.36190 0.36190 0.00000 + 21 2S 0.11622 0.05811 0.05811 0.00000 + 22 3PX 0.00720 0.00720 0.00000 0.00720 + 23 3PY 0.02649 0.01325 0.01325 0.00000 + 24 3PZ 0.02002 0.01001 0.01001 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 N 6.500166 0.356181 0.356181 + 2 H 0.356181 0.573817 -0.036261 + 3 H 0.356181 -0.036261 0.573817 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 N 0.972227 0.006688 0.006688 + 2 H 0.006688 0.000493 0.000018 + 3 H 0.006688 0.000018 0.000493 + Mulliken charges and spin densities: + 1 2 + 1 N -0.212528 0.985603 + 2 H 0.106264 0.007198 + 3 H 0.106264 0.007198 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 1.000000 + Electronic spatial extent (au): = 21.3860 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9591 Tot= 1.9591 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.7976 YY= -5.4455 ZZ= -7.2057 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3146 YY= 1.0374 ZZ= -0.7228 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8124 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3683 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.2526 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.3442 YYYY= -8.9054 ZZZZ= -9.1991 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.6365 XXZZ= -2.4641 YYZZ= -2.6205 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.514065668132D+00 E-N=-1.456106428991D+02 KE= 5.548425616819D+01 + Symmetry A1 KE= 5.117776056233D+01 + Symmetry A2 KE= 1.348546380849D-35 + Symmetry B1 KE= 1.732992053841D+00 + Symmetry B2 KE= 2.573503552015D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.590582 22.135810 + 2 (A1)--O -1.145706 1.833581 + 3 (B2)--O -0.631543 1.286752 + 4 (A1)--O -0.497826 1.619489 + 5 (B1)--O -0.495402 1.732992 + 6 (A1)--V 0.182073 0.694570 + 7 (B2)--V 0.256439 0.711683 + 8 (B2)--V 0.712063 1.533494 + 9 (A1)--V 0.815027 2.060692 + 10 (B1)--V 0.920123 2.731171 + 11 (A1)--V 0.966535 2.512474 + 12 (B2)--V 1.061157 2.554968 + 13 (A1)--V 1.285760 2.296537 + 14 (A2)--V 1.384793 1.922250 + 15 (A1)--V 1.439226 2.290875 + 16 (B1)--V 1.527904 2.081269 + 17 (B2)--V 1.853861 2.247774 + 18 (A1)--V 2.201566 3.365028 + 19 (B2)--V 2.242109 3.396441 + 20 (B1)--V 2.447079 3.158598 + 21 (A2)--V 2.469507 3.211294 + 22 (A1)--V 2.744161 3.491977 + 23 (A1)--V 2.994347 4.601321 + 24 (B2)--V 3.300364 4.801841 + Total kinetic energy from orbitals= 5.721724822203D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.129220 -1.064143 -1.065076 + 2 Atom -0.012833 0.029736 -0.016904 + 3 Atom -0.012833 0.029736 -0.016904 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.094774 + 3 Atom 0.000000 0.000000 0.094774 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0651 -41.078 -14.658 -13.702 0.0000 0.0000 1.0000 + 1 N(14) Bbb -1.0641 -41.042 -14.645 -13.690 0.0000 1.0000 0.0000 + Bcc 2.1292 82.119 29.302 27.392 1.0000 0.0000 0.0000 + + Baa -0.0912 -48.652 -17.360 -16.229 0.0000 0.6169 0.7871 + 2 H(1) Bbb -0.0128 -6.847 -2.443 -2.284 1.0000 0.0000 0.0000 + Bcc 0.1040 55.499 19.803 18.512 0.0000 0.7871 -0.6169 + + Baa -0.0912 -48.652 -17.360 -16.229 0.0000 -0.6169 0.7871 + 3 H(1) Bbb -0.0128 -6.847 -2.443 -2.284 1.0000 0.0000 0.0000 + Bcc 0.1040 55.499 19.803 18.512 0.0000 0.7871 0.6169 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:02:08 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2N1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\N\H,1,1.03128471\H, + 1,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B1\HF=-5 + 5.5626037\MP2=-55.7108275\MP3=-55.7274183\PUHF=-55.5626037\PMP2-0=-55. + 7108275\MP4SDQ=-55.7294919\CCSD=-55.7301824\CCSD(T)=-55.7328697\RMSD=6 + .406e-09\PG=C02V [C2(N1),SGV(H2)]\\@ + + + ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. + MARTIN FARQUHAR TUPPER + Job cpu time: 0 days 0 hours 0 minutes 6.7 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:02:08 2019. diff --git a/G09/Molecules/VDZ/NH2.xyz b/G09/Molecules/VDZ/NH2.xyz new file mode 100644 index 0000000..58da34c --- /dev/null +++ b/G09/Molecules/VDZ/NH2.xyz @@ -0,0 +1,7 @@ +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/G09/Molecules/VDZ/NH3.inp b/G09/Molecules/VDZ/NH3.inp new file mode 100644 index 0000000..1a3acba --- /dev/null +++ b/G09/Molecules/VDZ/NH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/G09/Molecules/VDZ/NH3.out b/G09/Molecules/VDZ/NH3.out new file mode 100644 index 0000000..04a9c61 --- /dev/null +++ b/G09/Molecules/VDZ/NH3.out @@ -0,0 +1,1283 @@ + Entering Gaussian System, Link 0=g09 + Input=NH3.inp + Output=NH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39994.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39995. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:02:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + X 1 1. + H 1 RNH 2 XNH + H 1 RNH 2 XNH 3 120. 0 + H 1 RNH 2 XNH 3 240. 0 + Variables: + RNH 1.01719 + XNH 113.26167 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 14 1 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250 + NucSpn= 2 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.934507 0.000000 -0.401722 + 3 1 0 -0.467254 -0.809307 -0.401722 + 4 1 0 -0.467254 0.809307 -0.401722 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 N 0.000000 + 2 H 1.017194 0.000000 + 3 H 1.017194 1.618614 0.000000 + 4 H 1.017194 1.618614 1.618614 0.000000 + Stoichiometry H3N + Framework group C3V[C3(N),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.120516 + 2 1 0 0.000000 0.934507 -0.281205 + 3 1 0 0.809307 -0.467254 -0.281205 + 4 1 0 -0.809307 -0.467254 -0.281205 + --------------------------------------------------------------------- + Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844 + Leave Link 202 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 37 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.227743117972 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.227743117972 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.227743117972 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.227743117972 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.227743117972 + 0.8170000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.765963069361 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.765963069361 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.765963069361 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 1.529368880212 -0.882981534680 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 1.529368880212 -0.882981534680 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 1.529368880212 -0.882981534680 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 13 S 3 bf 25 - 25 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 14 S 1 bf 26 - 26 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 15 P 1 bf 27 - 29 -1.529368880212 -0.882981534680 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A' symmetry. + There are 10 symmetry adapted cartesian basis functions of A" symmetry. + There are 19 symmetry adapted basis functions of A' symmetry. + There are 10 symmetry adapted basis functions of A" symmetry. + 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 11.9056721986 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 29 RedAO= T EigKep= 3.56D-02 NBF= 19 10 + NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 + Leave Link 302 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -56.3194241386504 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) + (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) + (E) (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=954123. + IVT= 21770 IEndB= 21770 NGot= 33554432 MDV= 33434916 + LenX= 33434916 LenY= 33433575 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -56.0952852646354 + DIIS: error= 6.97D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -56.0952852646354 IErMin= 1 ErrMin= 6.97D-02 + ErrMax= 6.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01 + IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.497 Goal= None Shift= 0.000 + GapD= 0.497 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.10D-02 MaxDP=1.34D-01 OVMax= 1.34D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -56.1691452403271 Delta-E= -0.073859975692 Rises=F Damp=F + DIIS: error= 3.49D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -56.1691452403271 IErMin= 2 ErrMin= 3.49D-02 + ErrMax= 3.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-02 BMatP= 1.26D-01 + IDIUse=3 WtCom= 6.51D-01 WtEn= 3.49D-01 + Coeff-Com: 0.323D+00 0.677D+00 + Coeff-En: 0.348D-02 0.997D+00 + Coeff: 0.211D+00 0.789D+00 + Gap= 0.629 Goal= None Shift= 0.000 + RMSDP=4.60D-03 MaxDP=5.44D-02 DE=-7.39D-02 OVMax= 5.19D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -56.1943502669828 Delta-E= -0.025205026656 Rises=F Damp=F + DIIS: error= 7.78D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -56.1943502669828 IErMin= 3 ErrMin= 7.78D-03 + ErrMax= 7.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 3.24D-02 + IDIUse=3 WtCom= 9.22D-01 WtEn= 7.78D-02 + Coeff-Com: -0.380D-01 0.114D+00 0.924D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.351D-01 0.105D+00 0.930D+00 + Gap= 0.607 Goal= None Shift= 0.000 + RMSDP=8.26D-04 MaxDP=8.84D-03 DE=-2.52D-02 OVMax= 1.05D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -56.1954945160821 Delta-E= -0.001144249099 Rises=F Damp=F + DIIS: error= 6.97D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -56.1954945160821 IErMin= 4 ErrMin= 6.97D-04 + ErrMax= 6.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-06 BMatP= 1.29D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.97D-03 + Coeff-Com: 0.945D-02-0.552D-01-0.297D+00 0.134D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.939D-02-0.548D-01-0.295D+00 0.134D+01 + Gap= 0.608 Goal= None Shift= 0.000 + RMSDP=1.45D-04 MaxDP=1.53D-03 DE=-1.14D-03 OVMax= 2.20D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -56.1955073799041 Delta-E= -0.000012863822 Rises=F Damp=F + DIIS: error= 8.38D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -56.1955073799041 IErMin= 5 ErrMin= 8.38D-05 + ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 7.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.957D-03 0.736D-02 0.380D-01-0.272D+00 0.123D+01 + Coeff: -0.957D-03 0.736D-02 0.380D-01-0.272D+00 0.123D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=3.58D-05 MaxDP=3.24D-04 DE=-1.29D-05 OVMax= 5.11D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -56.1955077423740 Delta-E= -0.000000362470 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -56.1955077423740 IErMin= 6 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 1.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D-03 0.733D-03 0.442D-02-0.254D-02-0.240D+00 0.124D+01 + Coeff: -0.179D-03 0.733D-03 0.442D-02-0.254D-02-0.240D+00 0.124D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=9.65D-06 MaxDP=9.60D-05 DE=-3.62D-07 OVMax= 1.44D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -56.1955077662474 Delta-E= -0.000000023873 Rises=F Damp=F + DIIS: error= 5.41D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -56.1955077662474 IErMin= 7 ErrMin= 5.41D-06 + ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 5.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-03-0.829D-03-0.448D-02 0.209D-01 0.220D-01-0.556D+00 + Coeff-Com: 0.152D+01 + Coeff: 0.135D-03-0.829D-03-0.448D-02 0.209D-01 0.220D-01-0.556D+00 + Coeff: 0.152D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=2.91D-06 MaxDP=2.75D-05 DE=-2.39D-08 OVMax= 4.75D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -56.1955077684592 Delta-E= -0.000000002212 Rises=F Damp=F + DIIS: error= 5.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -56.1955077684592 IErMin= 8 ErrMin= 5.68D-07 + ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 5.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.303D-04 0.199D-03 0.108D-02-0.601D-02 0.608D-02 0.958D-01 + Coeff-Com: -0.393D+00 0.130D+01 + Coeff: -0.303D-04 0.199D-03 0.108D-02-0.601D-02 0.608D-02 0.958D-01 + Coeff: -0.393D+00 0.130D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=2.43D-07 MaxDP=2.79D-06 DE=-2.21D-09 OVMax= 4.18D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -56.1955077684858 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 7.90D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -56.1955077684858 IErMin= 9 ErrMin= 7.90D-08 + ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 1.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.493D-05-0.342D-04-0.187D-03 0.118D-02-0.239D-02-0.122D-01 + Coeff-Com: 0.703D-01-0.317D+00 0.126D+01 + Coeff: 0.493D-05-0.342D-04-0.187D-03 0.118D-02-0.239D-02-0.122D-01 + Coeff: 0.703D-01-0.317D+00 0.126D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=1.79D-08 MaxDP=2.12D-07 DE=-2.67D-11 OVMax= 2.38D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -56.1955077684862 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.07D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -56.1955077684862 IErMin=10 ErrMin= 8.07D-09 + ErrMax= 8.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-15 BMatP= 1.14D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.387D-06 0.287D-05 0.166D-04-0.127D-03 0.380D-03 0.766D-03 + Coeff-Com: -0.740D-02 0.403D-01-0.217D+00 0.118D+01 + Coeff: -0.387D-06 0.287D-05 0.166D-04-0.127D-03 0.380D-03 0.766D-03 + Coeff: -0.740D-02 0.403D-01-0.217D+00 0.118D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=2.18D-09 MaxDP=1.76D-08 DE=-3.13D-13 OVMax= 1.72D-08 + + SCF Done: E(ROHF) = -56.1955077685 A.U. after 10 cycles + NFock= 10 Conv=0.22D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.609190403674D+01 PE=-1.556546669030D+02 EE= 3.146158289915D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.00D-04 + Largest core mixing into a valence orbital is 2.96D-05 + Largest valence mixing into a core orbital is 1.00D-04 + Largest core mixing into a valence orbital is 2.96D-05 + Range of M.O.s used for correlation: 2 29 + NBasis= 29 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24 + Singles contribution to E2= -0.1008067408D-16 + Leave Link 801 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33372039 + LASXX= 19092 LTotXX= 19092 LenRXX= 40978 + LTotAB= 21886 MaxLAS= 41440 LenRXY= 0 + NonZer= 60070 LenScr= 720896 LnRSAI= 41440 + LnScr1= 720896 LExtra= 0 Total= 1524210 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33372039 + LASXX= 19092 LTotXX= 19092 LenRXX= 35232 + LTotAB= 16140 MaxLAS= 41440 LenRXY= 0 + NonZer= 54324 LenScr= 720896 LnRSAI= 41440 + LnScr1= 720896 LExtra= 0 Total= 1518464 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6354248500D-02 E2= -0.2125713393D-01 + alpha-beta T2 = 0.4264418927D-01 E2= -0.1443100292D+00 + beta-beta T2 = 0.6354248500D-02 E2= -0.2125713393D-01 + ANorm= 0.1027303600D+01 + E2 = -0.1868242970D+00 EUMP2 = -0.56382332065519D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.56195507768D+02 E(PMP2)= -0.56382332066D+02 + Leave Link 804 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=919073. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.16155411D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0998754D-02 conv= 1.00D-05. + RLE energy= -0.1843709245 + E3= -0.13669392D-01 EROMP3= -0.56396001457D+02 + E4(SDQ)= -0.22162926D-02 ROMP4(SDQ)= -0.56398217750D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18433828 E(Corr)= -56.379846047 + NORM(A)= 0.10265502D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6980822D-01 conv= 1.00D-05. + RLE energy= -0.1860245114 + DE(Corr)= -0.19774790 E(CORR)= -56.393255664 Delta=-1.34D-02 + NORM(A)= 0.10270123D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5473465D-01 conv= 1.00D-05. + RLE energy= -0.2049095862 + DE(Corr)= -0.19821753 E(CORR)= -56.393725294 Delta=-4.70D-04 + NORM(A)= 0.10341089D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5266873D-02 conv= 1.00D-05. + RLE energy= -0.2035926041 + DE(Corr)= -0.20343520 E(CORR)= -56.398942973 Delta=-5.22D-03 + NORM(A)= 0.10337256D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.7447763D-03 conv= 1.00D-05. + RLE energy= -0.2026511379 + DE(Corr)= -0.20323044 E(CORR)= -56.398738211 Delta= 2.05D-04 + NORM(A)= 0.10333266D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.1871902D-03 conv= 1.00D-05. + RLE energy= -0.2030998579 + DE(Corr)= -0.20297035 E(CORR)= -56.398478118 Delta= 2.60D-04 + NORM(A)= 0.10335337D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0936642D-04 conv= 1.00D-05. + RLE energy= -0.2030994319 + DE(Corr)= -0.20310027 E(CORR)= -56.398608037 Delta=-1.30D-04 + NORM(A)= 0.10335342D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.3719677D-05 conv= 1.00D-05. + RLE energy= -0.2030996174 + DE(Corr)= -0.20309912 E(CORR)= -56.398606885 Delta= 1.15D-06 + NORM(A)= 0.10335353D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.2387164D-05 conv= 1.00D-05. + RLE energy= -0.2030995550 + DE(Corr)= -0.20309962 E(CORR)= -56.398607391 Delta=-5.06D-07 + NORM(A)= 0.10335353D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.6891484D-06 conv= 1.00D-05. + RLE energy= -0.2030995503 + DE(Corr)= -0.20309954 E(CORR)= -56.398607313 Delta= 7.74D-08 + NORM(A)= 0.10335353D+01 + CI/CC converged in 10 iterations to DelEn= 7.74D-08 Conv= 1.00D-07 ErrA1= 5.69D-06 Conv= 1.00D-05 + Largest amplitude= 4.73D-02 + Time for triples= 5.71 seconds. + T4(CCSD)= -0.39378465D-02 + T5(CCSD)= 0.82346331D-04 + CCSD(T)= -0.56402462813D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:02:28 2019, MaxMem= 33554432 cpu: 7.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) + (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) + (E) (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.53913 -1.13199 -0.61293 -0.61293 -0.42283 + Alpha virt. eigenvalues -- 0.18585 0.26985 0.26985 0.72664 0.72664 + Alpha virt. eigenvalues -- 0.88495 0.99886 1.07302 1.07302 1.31166 + Alpha virt. eigenvalues -- 1.31166 1.38261 1.76849 1.92204 1.95639 + Alpha virt. eigenvalues -- 1.95639 2.29604 2.29604 2.57486 2.81974 + Alpha virt. eigenvalues -- 2.81974 2.93991 3.31442 3.31442 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -15.53913 -1.13199 -0.61293 -0.61293 -0.42283 + 1 1 N 1S 0.99719 -0.19469 0.00000 0.00000 -0.06466 + 2 2S 0.01641 0.40350 0.00000 0.00000 0.14573 + 3 3S -0.00346 0.28150 0.00000 0.00000 0.30678 + 4 4PX 0.00000 0.00000 0.44889 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.44889 0.00000 + 6 4PZ -0.00207 -0.07420 0.00000 0.00000 0.53995 + 7 5PX 0.00000 0.00000 0.21544 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.21544 0.00000 + 9 5PZ 0.00063 0.00908 0.00000 0.00000 0.45720 + 10 6D 0 -0.00017 0.00122 0.00000 0.00000 -0.02016 + 11 6D+1 0.00000 0.00000 -0.02626 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 -0.02626 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 -0.01548 0.00000 + 14 6D-2 0.00000 0.00000 -0.01548 0.00000 0.00000 + 15 2 H 1S 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26 2S 0.02059 + 27 3PX 0.00408 0.00167 + 28 3PY 0.00236 0.00074 0.00082 + 29 3PZ 0.00174 0.00040 0.00023 0.00064 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03647 + 2 2S -0.07161 0.18432 + 3 3S -0.07809 0.15824 0.17337 + 4 4PX 0.00000 0.00000 0.00000 0.20150 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20150 + 6 4PZ -0.02252 0.04871 0.14477 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09671 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09671 + 9 5PZ -0.03070 0.07030 0.14282 0.00000 0.00000 + 10 6D 0 0.00089 -0.00245 -0.00584 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01179 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01179 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00695 + 14 6D-2 0.00000 0.00000 0.00000 -0.00695 0.00000 + 15 2 H 1S -0.03228 0.06502 0.02531 0.00000 0.16705 + 16 2S -0.00106 0.00281 -0.00521 0.00000 0.06186 + 17 3PX 0.00000 0.00000 0.00000 0.00887 0.00000 + 18 3PY 0.00673 -0.01226 -0.00581 0.00000 -0.01159 + 19 3PZ -0.00306 0.00586 0.00775 0.00000 0.00717 + 20 3 H 1S -0.03228 0.06502 0.02531 0.14467 -0.08353 + 21 2S -0.00106 0.00281 -0.00521 0.05357 -0.03093 + 22 3PX 0.00583 -0.01062 -0.00503 -0.00648 0.00886 + 23 3PY -0.00337 0.00613 0.00290 0.00886 0.00375 + 24 3PZ -0.00306 0.00586 0.00775 0.00621 -0.00358 + 25 4 H 1S -0.03228 0.06502 0.02531 -0.14467 -0.08353 + 26 2S -0.00106 0.00281 -0.00521 -0.05357 -0.03093 + 27 3PX -0.00583 0.01062 0.00503 -0.00648 -0.00886 + 28 3PY -0.00337 0.00613 0.00290 -0.00886 0.00375 + 29 3PZ -0.00306 0.00586 0.00775 -0.00621 -0.00358 + 6 7 8 9 10 + 6 4PZ 0.29706 + 7 5PX 0.00000 0.04641 + 8 5PY 0.00000 0.00000 0.04641 + 9 5PZ 0.24619 0.00000 0.00000 0.20912 + 10 6D 0 -0.01098 0.00000 0.00000 -0.00921 0.00041 + 11 6D+1 0.00000 -0.00566 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00566 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00334 0.00000 0.00000 + 14 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000 + 15 2 H 1S -0.06738 0.00000 0.08017 -0.04293 0.00221 + 16 2S -0.02030 0.00000 0.02969 -0.01578 0.00073 + 17 3PX 0.00000 0.00426 0.00000 0.00000 0.00000 + 18 3PY 0.00988 0.00000 -0.00556 0.00583 -0.00031 + 19 3PZ 0.00903 0.00000 0.00344 0.00823 -0.00035 + 20 3 H 1S -0.06738 0.06943 -0.04009 -0.04293 0.00221 + 21 2S -0.02030 0.02571 -0.01485 -0.01578 0.00073 + 22 3PX 0.00855 -0.00311 0.00425 0.00505 -0.00027 + 23 3PY -0.00494 0.00425 0.00180 -0.00291 0.00016 + 24 3PZ 0.00903 0.00298 -0.00172 0.00823 -0.00035 + 25 4 H 1S -0.06738 -0.06943 -0.04009 -0.04293 0.00221 + 26 2S -0.02030 -0.02571 -0.01485 -0.01578 0.00073 + 27 3PX -0.00855 -0.00311 -0.00425 -0.00505 0.00027 + 28 3PY -0.00494 -0.00425 0.00180 -0.00291 0.00016 + 29 3PZ 0.00903 -0.00298 -0.00172 0.00823 -0.00035 + 11 12 13 14 15 + 11 6D+1 0.00069 + 12 6D-1 0.00000 0.00069 + 13 6D+2 0.00000 0.00041 0.00024 + 14 6D-2 0.00041 0.00000 0.00000 0.00024 + 15 2 H 1S 0.00000 -0.00977 -0.00576 0.00000 0.18666 + 16 2S 0.00000 -0.00362 -0.00213 0.00000 0.05854 + 17 3PX -0.00052 0.00000 0.00000 -0.00031 0.00000 + 18 3PY 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25 4 H 1S -0.01839 -0.00637 -0.00344 -0.00312 -0.02108 + 26 2S -0.00790 -0.00236 0.00062 -0.00156 -0.01839 + 27 3PX -0.00172 -0.00029 -0.00073 -0.00028 0.00616 + 28 3PY 0.00173 -0.00039 -0.00093 0.00016 -0.00379 + 29 3PZ -0.00156 -0.00027 0.00016 0.00026 -0.00312 + 21 22 23 24 25 + 21 2S 0.02059 + 22 3PX -0.00408 0.00167 + 23 3PY 0.00236 -0.00074 0.00082 + 24 3PZ 0.00174 -0.00040 0.00023 0.00064 + 25 4 H 1S -0.01839 -0.00616 -0.00379 -0.00312 0.18666 + 26 2S -0.00790 -0.00064 -0.00235 -0.00156 0.05854 + 27 3PX 0.00064 -0.00125 0.00017 0.00000 0.01546 + 28 3PY -0.00235 -0.00017 0.00004 -0.00032 0.00893 + 29 3PZ -0.00156 0.00000 -0.00032 0.00026 0.00579 + 26 27 28 29 + 26 2S 0.02059 + 27 3PX 0.00408 0.00167 + 28 3PY 0.00236 0.00074 0.00082 + 29 3PZ 0.00174 0.00040 0.00023 0.00064 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.07294 + 2 2S -0.03100 0.36864 + 3 3S -0.02838 0.25167 0.34674 + 4 4PX 0.00000 0.00000 0.00000 0.40300 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.40300 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0.00093 0.00046 0.00001 + 24 3PZ 0.00200 0.00082 0.00027 0.00465 0.00017 + 25 4 H 1S 0.01743 0.06728 0.02243 0.02065 -0.00037 + 26 2S 0.00230 0.01853 0.00618 0.00564 -0.00002 + 27 3PX 0.00329 -0.00047 0.00135 0.00138 0.00002 + 28 3PY 0.00110 0.00135 0.00093 0.00046 0.00001 + 29 3PZ 0.00200 0.00082 0.00027 0.00465 0.00017 + 11 12 13 14 15 + 11 6D+1 0.00138 + 12 6D-1 0.00000 0.00138 + 13 6D+2 0.00000 0.00000 0.00048 + 14 6D-2 0.00000 0.00000 0.00000 0.00048 + 15 2 H 1S 0.00000 0.00387 0.00265 0.00000 0.37332 + 16 2S 0.00000 0.00020 0.00014 0.00000 0.08018 + 17 3PX 0.00016 0.00000 0.00000 -0.00022 0.00000 + 18 3PY 0.00000 0.00029 0.00006 0.00000 0.00000 + 19 3PZ 0.00000 -0.00017 0.00009 0.00000 0.00000 + 20 3 H 1S 0.00290 0.00097 0.00066 0.00199 -0.00387 + 21 2S 0.00015 0.00005 0.00003 0.00010 -0.01009 + 22 3PX 0.00009 0.00017 -0.00008 0.00006 -0.00002 + 23 3PY 0.00017 0.00003 -0.00007 -0.00008 0.00153 + 24 3PZ -0.00013 -0.00004 0.00002 0.00007 0.00000 + 25 4 H 1S 0.00290 0.00097 0.00066 0.00199 -0.00387 + 26 2S 0.00015 0.00005 0.00003 0.00010 -0.01009 + 27 3PX 0.00009 0.00017 -0.00008 0.00006 -0.00002 + 28 3PY 0.00017 0.00003 -0.00007 -0.00008 0.00153 + 29 3PZ -0.00013 -0.00004 0.00002 0.00007 0.00000 + 16 17 18 19 20 + 16 2S 0.04119 + 17 3PX 0.00000 0.00078 + 18 3PY 0.00000 0.00000 0.00418 + 19 3PZ 0.00000 0.00000 0.00000 0.00128 + 20 3 H 1S -0.01009 0.00078 0.00073 0.00000 0.37332 + 21 2S -0.00892 0.00039 -0.00018 0.00000 0.08018 + 22 3PX -0.00028 0.00001 0.00014 0.00000 0.00000 + 23 3PY 0.00050 0.00008 0.00025 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 25 4 H 1S -0.01009 0.00078 0.00073 0.00000 -0.00387 + 26 2S -0.00892 0.00039 -0.00018 0.00000 -0.01009 + 27 3PX -0.00028 0.00001 0.00014 0.00000 0.00150 + 28 3PY 0.00050 0.00008 0.00025 0.00000 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 21 22 23 24 25 + 21 2S 0.04119 + 22 3PX 0.00000 0.00333 + 23 3PY 0.00000 0.00000 0.00163 + 24 3PZ 0.00000 0.00000 0.00000 0.00128 + 25 4 H 1S -0.01009 0.00150 0.00000 0.00000 0.37332 + 26 2S -0.00892 0.00021 0.00000 0.00000 0.08018 + 27 3PX 0.00021 0.00048 0.00000 0.00000 0.00000 + 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 26 27 28 29 + 26 2S 0.04119 + 27 3PX 0.00000 0.00333 + 28 3PY 0.00000 0.00000 0.00163 + 29 3PZ 0.00000 0.00000 0.00000 0.00128 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99854 0.99927 0.99927 0.00000 + 2 2S 0.75577 0.37788 0.37788 0.00000 + 3 3S 0.63809 0.31905 0.31905 0.00000 + 4 4PX 0.70036 0.35018 0.35018 0.00000 + 5 4PY 0.70036 0.35018 0.35018 0.00000 + 6 4PZ 0.92959 0.46479 0.46479 0.00000 + 7 5PX 0.37183 0.18591 0.18591 0.00000 + 8 5PY 0.37183 0.18591 0.18591 0.00000 + 9 5PZ 0.77370 0.38685 0.38685 0.00000 + 10 6D 0 0.00027 0.00013 0.00013 0.00000 + 11 6D+1 0.00792 0.00396 0.00396 0.00000 + 12 6D-1 0.00792 0.00396 0.00396 0.00000 + 13 6D+2 0.00456 0.00228 0.00228 0.00000 + 14 6D-2 0.00456 0.00228 0.00228 0.00000 + 15 2 H 1S 0.72566 0.36283 0.36283 0.00000 + 16 2S 0.12792 0.06396 0.06396 0.00000 + 17 3PX 0.00988 0.00494 0.00494 0.00000 + 18 3PY 0.03205 0.01602 0.01602 0.00000 + 19 3PZ 0.01607 0.00803 0.00803 0.00000 + 20 3 H 1S 0.72566 0.36283 0.36283 0.00000 + 21 2S 0.12792 0.06396 0.06396 0.00000 + 22 3PX 0.02650 0.01325 0.01325 0.00000 + 23 3PY 0.01542 0.00771 0.00771 0.00000 + 24 3PZ 0.01607 0.00803 0.00803 0.00000 + 25 4 H 1S 0.72566 0.36283 0.36283 0.00000 + 26 2S 0.12792 0.06396 0.06396 0.00000 + 27 3PX 0.02650 0.01325 0.01325 0.00000 + 28 3PY 0.01542 0.00771 0.00771 0.00000 + 29 3PZ 0.01607 0.00803 0.00803 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 N 6.099632 0.388547 0.388547 0.388547 + 2 H 0.388547 0.581108 -0.029040 -0.029040 + 3 H 0.388547 -0.029040 0.581108 -0.029040 + 4 H 0.388547 -0.029040 -0.029040 0.581108 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 N 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.265275 0.000000 + 2 H 0.088425 0.000000 + 3 H 0.088425 0.000000 + 4 H 0.088425 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + Electronic spatial extent (au): = 26.0301 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.7535 Tot= 1.7535 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1128 YY= -6.1128 ZZ= -8.5739 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.8204 YY= 0.8204 ZZ= -1.6407 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.7872 ZZZ= -1.4793 XYY= 0.0000 + XXY= -0.7872 XXZ= -0.8336 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.8336 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.4137 YYYY= -9.4137 ZZZZ= -9.2217 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3500 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.1379 XXZZ= -3.1392 YYZZ= -3.1392 + XXYZ= 0.3500 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.190567219859D+01 E-N=-1.556546670689D+02 KE= 5.609190403674D+01 + Symmetry A' KE= 5.354500631609D+01 + Symmetry A" KE= 2.546897720651D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.539127 22.124772 + 2 (A1)--O -1.131988 1.780743 + 3 (E)--O -0.612927 1.273449 + 4 (E)--O -0.612927 1.273449 + 5 (A1)--O -0.422830 1.593539 + 6 (A1)--V 0.185855 0.689569 + 7 (E)--V 0.269854 0.680184 + 8 (E)--V 0.269854 0.680184 + 9 (E)--V 0.726638 1.511419 + 10 (E)--V 0.726638 1.511419 + 11 (A1)--V 0.884947 2.210155 + 12 (A1)--V 0.998856 2.660714 + 13 (E)--V 1.073018 2.569840 + 14 (E)--V 1.073018 2.569840 + 15 (E)--V 1.311660 1.820199 + 16 (E)--V 1.311660 1.820199 + 17 (A1)--V 1.382606 2.300665 + 18 (A2)--V 1.768490 2.146093 + 19 (A1)--V 1.922035 2.705899 + 20 (E)--V 1.956386 2.332418 + 21 (E)--V 1.956386 2.332418 + 22 (E)--V 2.296043 3.457276 + 23 (E)--V 2.296043 3.457276 + 24 (A1)--V 2.574855 3.633245 + 25 (E)--V 2.819739 3.547333 + 26 (E)--V 2.819739 3.547333 + 27 (A1)--V 2.939908 4.447076 + 28 (E)--V 3.314420 4.912561 + 29 (E)--V 3.314420 4.912561 + Total kinetic energy from orbitals= 5.609190403674D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:02:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3N1\LOOS\26-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1.0171943 + 3,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.01719433 + ,2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-56.1 + 955078\MP2=-56.3823321\MP3=-56.3960015\PUHF=-56.1955078\PMP2-0=-56.382 + 3321\MP4SDQ=-56.3982177\CCSD=-56.3986073\CCSD(T)=-56.4024628\RMSD=2.17 + 7e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ + + + THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. + + -- ZIGGY + Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:02:29 2019. diff --git a/G09/Molecules/VDZ/NH3.xyz b/G09/Molecules/VDZ/NH3.xyz new file mode 100644 index 0000000..783f042 --- /dev/null +++ b/G09/Molecules/VDZ/NH3.xyz @@ -0,0 +1,9 @@ +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/G09/Molecules/VDZ/NO.inp b/G09/Molecules/VDZ/NO.inp new file mode 100644 index 0000000..e897a64 --- /dev/null +++ b/G09/Molecules/VDZ/NO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +N +O,1,r + +r=1.15122729 diff --git a/G09/Molecules/VDZ/NO.out b/G09/Molecules/VDZ/NO.out new file mode 100644 index 0000000..9f75d75 --- /dev/null +++ b/G09/Molecules/VDZ/NO.out @@ -0,0 +1,1312 @@ + Entering Gaussian System, Link 0=g09 + Input=NO.inp + Output=NO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39996.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39997. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:02:29 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + O 1 r + Variables: + r 1.15123 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 16 + AtmWgt= 14.0030740 15.9949146 + NucSpn= 2 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 0.0000000 + AtZNuc= 7.0000000 8.0000000 + Leave Link 101 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.151227 + --------------------------------------------------------------------- + Stoichiometry NO(2) + Framework group C*V[C*(NO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 -0.613988 + 2 8 0 0.000000 0.000000 0.537239 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829 + Leave Link 202 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.160268957229 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.160268957229 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.160268957229 + 0.8170000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.015235337575 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.015235337575 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.015235337575 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.015235337575 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.015235337575 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.015235337575 + 0.1185000000D+01 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 6 symmetry adapted cartesian basis functions of B1 symmetry. + There are 6 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 6 symmetry adapted basis functions of B1 symmetry. + There are 6 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 25.7411581001 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 28 RedAO= T EigKep= 2.90D-02 NBF= 14 2 6 6 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 + Leave Link 302 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.19D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -129.203921606914 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) + Virtual (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + Leave Link 401 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941773. + IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 + LenX= 33485505 LenY= 33484164 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -129.235641222258 + DIIS: error= 5.02D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -129.235641222258 IErMin= 1 ErrMin= 5.02D-02 + ErrMax= 5.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-02 BMatP= 4.71D-02 + IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.192 Goal= None Shift= 0.000 + GapD= 0.192 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.51D-03 MaxDP=3.60D-02 OVMax= 4.05D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -129.243577385653 Delta-E= -0.007936163396 Rises=F Damp=T + DIIS: error= 2.69D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -129.243577385653 IErMin= 2 ErrMin= 2.69D-02 + ErrMax= 2.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 4.71D-02 + IDIUse=3 WtCom= 7.31D-01 WtEn= 2.69D-01 + Coeff-Com: -0.926D+00 0.193D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.677D+00 0.168D+01 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=2.20D-03 MaxDP=2.12D-02 DE=-7.94D-03 OVMax= 2.15D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -129.252028249156 Delta-E= -0.008450863502 Rises=F Damp=F + DIIS: error= 7.20D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -129.252028249156 IErMin= 3 ErrMin= 7.20D-03 + ErrMax= 7.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 1.25D-02 + IDIUse=3 WtCom= 9.28D-01 WtEn= 7.20D-02 + Coeff-Com: -0.540D+00 0.100D+01 0.540D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.501D+00 0.928D+00 0.573D+00 + Gap= 0.180 Goal= None Shift= 0.000 + RMSDP=8.52D-04 MaxDP=1.08D-02 DE=-8.45D-03 OVMax= 9.57D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -129.253300866083 Delta-E= -0.001272616928 Rises=F Damp=F + DIIS: error= 1.83D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -129.253300866083 IErMin= 4 ErrMin= 1.83D-03 + ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-05 BMatP= 2.06D-03 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 + Coeff-Com: 0.140D-01-0.263D-01-0.191D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.137D-01-0.259D-01-0.187D+00 0.120D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=4.01D-04 MaxDP=5.31D-03 DE=-1.27D-03 OVMax= 4.28D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -129.253452539623 Delta-E= -0.000151673539 Rises=F Damp=F + DIIS: error= 1.25D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -129.253452539623 IErMin= 5 ErrMin= 1.25D-03 + ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 6.04D-05 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02 + Coeff-Com: -0.167D-02 0.794D-02-0.169D+00 0.838D-01 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.164D-02 0.784D-02-0.167D+00 0.828D-01 0.108D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=2.61D-04 MaxDP=3.05D-03 DE=-1.52D-04 OVMax= 2.28D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -129.253527569104 Delta-E= -0.000075029482 Rises=F Damp=F + DIIS: error= 7.40D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -129.253527569104 IErMin= 6 ErrMin= 7.40D-04 + ErrMax= 7.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-06 BMatP= 4.45D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.40D-03 + Coeff-Com: -0.125D-01 0.254D-01-0.326D-01 0.105D+00-0.431D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.124D-01 0.252D-01-0.324D-01 0.104D+00-0.427D+00 0.134D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=1.59D-04 MaxDP=2.27D-03 DE=-7.50D-05 OVMax= 1.89D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -129.253556849515 Delta-E= -0.000029280411 Rises=F Damp=F + DIIS: error= 4.95D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -129.253556849515 IErMin= 7 ErrMin= 4.95D-04 + ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 9.90D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 + Coeff-Com: 0.200D-02-0.403D-02-0.115D-02 0.326D-01-0.107D+00-0.105D+01 + Coeff-Com: 0.212D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.199D-02-0.401D-02-0.114D-02 0.325D-01-0.106D+00-0.104D+01 + Coeff: 0.212D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=2.09D-04 MaxDP=3.07D-03 DE=-2.93D-05 OVMax= 2.74D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -129.253575506544 Delta-E= -0.000018657029 Rises=F Damp=F + DIIS: error= 1.16D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -129.253575506544 IErMin= 8 ErrMin= 1.16D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.37D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 + Coeff-Com: 0.120D-02-0.192D-02-0.147D-01-0.303D-01 0.432D+00-0.138D+00 + Coeff-Com: -0.103D+01 0.178D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.119D-02-0.191D-02-0.147D-01-0.303D-01 0.431D+00-0.138D+00 + Coeff: -0.103D+01 0.178D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=6.00D-05 MaxDP=8.77D-04 DE=-1.87D-05 OVMax= 1.01D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -129.253576791015 Delta-E= -0.000001284470 Rises=F Damp=F + DIIS: error= 1.51D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -129.253576791015 IErMin= 9 ErrMin= 1.51D-05 + ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 1.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.707D-03 0.129D-02 0.305D-02 0.763D-02-0.109D+00 0.157D+00 + Coeff-Com: 0.630D-01-0.465D+00 0.134D+01 + Coeff: -0.707D-03 0.129D-02 0.305D-02 0.763D-02-0.109D+00 0.157D+00 + Coeff: 0.630D-01-0.465D+00 0.134D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=5.66D-06 MaxDP=5.80D-05 DE=-1.28D-06 OVMax= 9.92D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -129.253576809609 Delta-E= -0.000000018594 Rises=F Damp=F + DIIS: error= 7.47D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -129.253576809609 IErMin=10 ErrMin= 7.47D-06 + ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-04-0.237D-04-0.798D-03-0.181D-02 0.201D-01-0.299D-01 + Coeff-Com: -0.255D-01 0.104D+00-0.326D+00 0.126D+01 + Coeff: 0.246D-04-0.237D-04-0.798D-03-0.181D-02 0.201D-01-0.299D-01 + Coeff: -0.255D-01 0.104D+00-0.326D+00 0.126D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=4.19D-06 MaxDP=5.78D-05 DE=-1.86D-08 OVMax= 5.55D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -129.253576813832 Delta-E= -0.000000004223 Rises=F Damp=F + DIIS: error= 4.09D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -129.253576813832 IErMin=11 ErrMin= 4.09D-07 + ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 1.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-04 0.321D-04 0.136D-03 0.251D-03-0.304D-02 0.494D-02 + Coeff-Com: 0.399D-02-0.153D-01 0.433D-01-0.165D+00 0.113D+01 + Coeff: -0.188D-04 0.321D-04 0.136D-03 0.251D-03-0.304D-02 0.494D-02 + Coeff: 0.399D-02-0.153D-01 0.433D-01-0.165D+00 0.113D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=3.11D-07 MaxDP=4.61D-06 DE=-4.22D-09 OVMax= 3.87D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -129.253576813848 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 1.04D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -129.253576813848 IErMin=12 ErrMin= 1.04D-07 + ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-13 BMatP= 4.42D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.199D-06 0.553D-07 0.117D-04 0.167D-04-0.327D-03 0.529D-03 + Coeff-Com: 0.322D-03-0.172D-02 0.610D-02-0.339D-01-0.377D-01 0.107D+01 + Coeff: -0.199D-06 0.553D-07 0.117D-04 0.167D-04-0.327D-03 0.529D-03 + Coeff: 0.322D-03-0.172D-02 0.610D-02-0.339D-01-0.377D-01 0.107D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=5.31D-08 MaxDP=7.06D-07 DE=-1.68D-11 OVMax= 6.47D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -129.253576813850 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 8.00D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -129.253576813850 IErMin=13 ErrMin= 8.00D-09 + ErrMax= 8.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-15 BMatP= 2.85D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D-06 0.467D-06-0.268D-06 0.138D-05 0.129D-04-0.290D-04 + Coeff-Com: -0.201D-04 0.105D-03-0.472D-03 0.456D-02 0.119D-01-0.249D+00 + Coeff-Com: 0.123D+01 + Coeff: -0.236D-06 0.467D-06-0.268D-06 0.138D-05 0.129D-04-0.290D-04 + Coeff: -0.201D-04 0.105D-03-0.472D-03 0.456D-02 0.119D-01-0.249D+00 + Coeff: 0.123D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=3.40D-09 MaxDP=4.49D-08 DE=-1.08D-12 OVMax= 4.63D-08 + + SCF Done: E(ROHF) = -129.253576814 A.U. after 13 cycles + NFock= 13 Conv=0.34D-08 -V/T= 2.0013 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.290827727110D+02 PE=-3.567790576130D+02 EE= 7.270154998808D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:02:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.19D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.00D-04 + Largest core mixing into a valence orbital is 4.81D-05 + Largest valence mixing into a core orbital is 1.25D-04 + Largest core mixing into a valence orbital is 6.18D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 8 NBE= 7 NFC= 2 NFV= 0 + NROrb= 26 NOA= 6 NOB= 5 NVA= 20 NVB= 21 + Singles contribution to E2= -0.4160041077D-02 + Leave Link 801 at Tue Mar 26 00:02:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 6 LenV= 33372079 + LASXX= 10883 LTotXX= 10883 LenRXX= 10883 + LTotAB= 13266 MaxLAS= 72540 LenRXY= 72540 + NonZer= 79092 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 804319 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33372079 + LASXX= 9480 LTotXX= 9480 LenRXX= 60450 + LTotAB= 6802 MaxLAS= 60450 LenRXY= 6802 + NonZer= 65910 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 788148 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1164649556D-01 E2= -0.4285845264D-01 + alpha-beta T2 = 0.7231272061D-01 E2= -0.2358916553D+00 + beta-beta T2 = 0.1615271280D-01 E2= -0.4669123830D-01 + ANorm= 0.1049805004D+01 + E2 = -0.3296013873D+00 EUMP2 = -0.12958317820116D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.12925357681D+03 E(PMP2)= -0.12958317820D+03 + Leave Link 804 at Tue Mar 26 00:02:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + MP4(R+Q)= -0.90202846D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.2181921D-02 conv= 1.00D-05. + RLE energy= -0.3243869295 + E3= 0.61621009D-02 EROMP3= -0.12957701610D+03 + E4(SDQ)= -0.11794096D-01 ROMP4(SDQ)= -0.12958881020D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32430017 E(Corr)= -129.57787698 + NORM(A)= 0.10477713D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.0389128D-01 conv= 1.00D-05. + RLE energy= -0.3231005236 + DE(Corr)= -0.31735162 E(CORR)= -129.57092843 Delta= 6.95D-03 + NORM(A)= 0.10471761D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.2758367D-01 conv= 1.00D-05. + RLE energy= -0.3277028609 + DE(Corr)= -0.32004402 E(CORR)= -129.57362084 Delta=-2.69D-03 + NORM(A)= 0.10496188D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.0923030D-01 conv= 1.00D-05. + RLE energy= -0.3348675119 + DE(Corr)= -0.32444240 E(CORR)= -129.57801921 Delta=-4.40D-03 + NORM(A)= 0.10610997D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1419726D-01 conv= 1.00D-05. + RLE energy= -0.3330181045 + DE(Corr)= -0.33713194 E(CORR)= -129.59070876 Delta=-1.27D-02 + NORM(A)= 0.10570613D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 5.2629025D-03 conv= 1.00D-05. + RLE energy= -0.3329069613 + DE(Corr)= -0.33284470 E(CORR)= -129.58642152 Delta= 4.29D-03 + NORM(A)= 0.10571970D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.7532595D-03 conv= 1.00D-05. + RLE energy= -0.3328919975 + DE(Corr)= -0.33290167 E(CORR)= -129.58647849 Delta=-5.70D-05 + NORM(A)= 0.10572193D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 7.4744246D-04 conv= 1.00D-05. + RLE energy= -0.3329040336 + DE(Corr)= -0.33290729 E(CORR)= -129.58648410 Delta=-5.62D-06 + NORM(A)= 0.10572225D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.9056722D-04 conv= 1.00D-05. + RLE energy= -0.3329012958 + DE(Corr)= -0.33290006 E(CORR)= -129.58647688 Delta= 7.22D-06 + NORM(A)= 0.10572214D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1245738D-04 conv= 1.00D-05. + RLE energy= -0.3329034691 + DE(Corr)= -0.33290190 E(CORR)= -129.58647872 Delta=-1.84D-06 + NORM(A)= 0.10572227D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.4248878D-05 conv= 1.00D-05. + RLE energy= -0.3329023793 + DE(Corr)= -0.33290201 E(CORR)= -129.58647882 Delta=-1.02D-07 + NORM(A)= 0.10572231D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.0116349D-05 conv= 1.00D-05. + RLE energy= -0.3329028694 + DE(Corr)= -0.33290278 E(CORR)= -129.58647960 Delta=-7.76D-07 + NORM(A)= 0.10572230D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1005850D-05 conv= 1.00D-05. + RLE energy= -0.3329026077 + DE(Corr)= -0.33290254 E(CORR)= -129.58647936 Delta= 2.39D-07 + NORM(A)= 0.10572229D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.8874488D-06 conv= 1.00D-05. + RLE energy= -0.3329025139 + DE(Corr)= -0.33290259 E(CORR)= -129.58647941 Delta=-4.94D-08 + NORM(A)= 0.10572227D+01 + CI/CC converged in 14 iterations to DelEn=-4.94D-08 Conv= 1.00D-07 ErrA1= 4.89D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 6 9 8 -0.120428D+00 + Largest amplitude= 1.20D-01 + Time for triples= 7.23 seconds. + T4(CCSD)= -0.12996301D-01 + T5(CCSD)= 0.14333575D-02 + CCSD(T)= -0.12959804235D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 11.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + 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12 6D-1 0.00000 0.00200 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.00032 0.00000 1.04502 + 16 2S 0.00000 0.00000 0.00079 0.00000 -0.09481 + 17 3S 0.00000 0.00000 0.00077 0.00000 -0.12609 + 18 4PX 0.02733 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.02486 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.00032 0.00000 -0.02372 + 21 5PX 0.01833 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01584 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.00016 0.00000 -0.01583 + 24 6D 0 0.00000 0.00000 0.00003 0.00000 -0.00031 + 25 6D+1 -0.00196 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00132 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00015 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.24040 + 17 3S 0.26336 0.31201 + 18 4PX 0.00000 0.00000 0.25322 + 19 4PY 0.00000 0.00000 0.00000 0.30923 + 20 4PZ 0.04638 0.12739 0.00000 0.00000 0.29693 + 21 5PX 0.00000 0.00000 0.16981 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.19696 0.00000 + 23 5PZ 0.03764 0.08035 0.00000 0.00000 0.16296 + 24 6D 0 0.00124 -0.00404 0.00000 0.00000 -0.01863 + 25 6D+1 0.00000 0.00000 -0.01820 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01640 0.00000 + 27 6D+2 -0.00004 -0.00025 0.00000 0.00000 -0.00060 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.11388 + 22 5PY 0.00000 0.12545 + 23 5PZ 0.00000 0.00000 0.09194 + 24 6D 0 0.00000 0.00000 -0.00968 0.00130 + 25 6D+1 -0.01220 0.00000 0.00000 0.00000 0.00131 + 26 6D-1 0.00000 -0.01045 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.00029 0.00005 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00087 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08340 + 2 2S -0.04007 0.49211 + 3 3S -0.04172 0.39837 0.72795 + 4 4PX 0.00000 0.00000 0.00000 0.23286 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.58902 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.07528 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.21099 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.00008 0.00168 0.00000 0.00000 + 16 2S -0.00009 -0.00007 -0.02175 0.00000 0.00000 + 17 3S 0.00142 -0.03177 -0.05668 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.02552 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00693 + 20 4PZ -0.00127 0.03682 -0.02161 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.05242 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00436 + 23 5PZ -0.00241 0.03314 -0.06322 0.00000 0.00000 + 24 6D 0 -0.00037 0.00421 -0.00003 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00393 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00399 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.52404 + 7 5PX 0.00000 0.08926 + 8 5PY 0.00000 0.00000 0.28669 + 9 5PZ 0.09113 0.00000 0.00000 0.06594 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00480 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.00174 0.00000 0.00000 -0.00092 -0.00095 + 16 2S 0.02965 0.00000 0.00000 0.01444 0.00813 + 17 3S 0.01392 0.00000 0.00000 0.00881 0.00321 + 18 4PX 0.00000 0.03705 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00372 0.00000 0.00000 + 20 4PZ 0.11579 0.00000 0.00000 0.01499 0.01191 + 21 5PX 0.00000 0.07879 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.04116 0.00000 0.00000 + 23 5PZ 0.05531 0.00000 0.00000 0.00622 -0.00016 + 24 6D 0 0.00703 0.00000 0.00000 -0.00012 0.00051 + 25 6D+1 0.00000 0.00211 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00199 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00590 + 12 6D-1 0.00000 0.00406 + 13 6D+2 0.00000 0.00000 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.09004 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04270 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04635 + 18 4PX 0.01127 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01091 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00963 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00912 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00134 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00087 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.48079 + 17 3S 0.41727 0.62402 + 18 4PX 0.00000 0.00000 0.50643 + 19 4PY 0.00000 0.00000 0.00000 0.78113 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.59386 + 21 5PX 0.00000 0.00000 0.17025 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.27468 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.16338 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.22777 + 22 5PY 0.00000 0.39678 + 23 5PZ 0.00000 0.00000 0.18389 + 24 6D 0 0.00000 0.00000 0.00000 0.00260 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00262 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00185 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99889 0.99945 0.99945 0.00000 + 2 2S 0.89268 0.44634 0.44634 0.00000 + 3 3S 0.92299 0.46149 0.46149 0.00000 + 4 4PX 0.39001 0.19500 0.19500 0.00000 + 5 4PY 0.80656 0.64432 0.16224 0.48208 + 6 4PZ 0.83514 0.41757 0.41757 0.00000 + 7 5PX 0.28248 0.14124 0.14124 0.00000 + 8 5PY 0.45478 0.35769 0.09709 0.26060 + 9 5PZ 0.20050 0.10025 0.10025 0.00000 + 10 6D 0 0.02745 0.01372 0.01372 0.00000 + 11 6D+1 0.02814 0.01407 0.01407 0.00000 + 12 6D-1 0.02496 0.01322 0.01174 0.00148 + 13 6D+2 0.00001 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 1.99898 0.99949 0.99949 0.00000 + 16 2S 0.88568 0.44284 0.44284 0.00000 + 17 3S 0.93385 0.46693 0.46693 0.00000 + 18 4PX 0.75052 0.37526 0.37526 0.00000 + 19 4PY 1.06993 0.62871 0.44122 0.18749 + 20 4PZ 0.91387 0.45693 0.45693 0.00000 + 21 5PX 0.53885 0.26943 0.26943 0.00000 + 22 5PY 0.63506 0.35078 0.28428 0.06650 + 23 5PZ 0.37615 0.18807 0.18807 0.00000 + 24 6D 0 0.01383 0.00692 0.00692 0.00000 + 25 6D+1 0.00999 0.00500 0.00500 0.00000 + 26 6D-1 0.00870 0.00528 0.00342 0.00186 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.494001 0.370580 + 2 O 0.370580 7.764840 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 0.951416 -0.207259 + 2 O -0.207259 0.463102 + Mulliken charges and spin densities: + 1 2 + 1 N 0.135419 0.744157 + 2 O -0.135419 0.255843 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.135419 0.744157 + 2 O -0.135419 0.255843 + Electronic spatial extent (au): = 40.8796 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.3516 Tot= 0.3516 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.4924 YY= -10.4884 ZZ= -11.2380 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9138 YY= -0.0821 ZZ= -0.8317 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 2.0959 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.2969 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.6278 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.7105 YYYY= -7.7613 ZZZZ= -29.4713 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.4120 XXZZ= -5.6317 YYZZ= -6.4559 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.574115810010D+01 E-N=-3.567790575994D+02 KE= 1.290827727110D+02 + Symmetry A1 KE= 1.184458362706D+02 + Symmetry A2 KE= 1.221529105498D-36 + Symmetry B1 KE= 3.932059455610D+00 + Symmetry B2 KE= 6.704876984746D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.698916 29.205130 + 2 O -15.734631 22.139835 + 3 O -1.614606 2.817170 + 4 O -0.960183 2.794853 + 5 O -0.772249 2.265929 + 6 O -0.694959 2.129779 + 7 O -0.652034 1.966030 + 8 O -0.406444 2.445320 + 9 V 0.098118 2.065146 + 10 V 0.509538 1.843038 + 11 V 0.868575 2.577819 + 12 V 0.924862 2.849835 + 13 V 0.957460 3.313031 + 14 V 1.002216 2.945759 + 15 V 1.117608 3.539503 + 16 V 1.173710 3.373382 + 17 V 1.212216 3.617823 + 18 V 1.906567 2.849989 + 19 V 1.906576 2.846544 + 20 V 1.940196 3.158756 + 21 V 1.971429 3.183309 + 22 V 1.985255 4.006213 + 23 V 2.823568 4.875284 + 24 V 2.906692 4.203362 + 25 V 2.906794 4.203407 + 26 V 3.493803 4.832260 + 27 V 3.502907 4.829348 + 28 V 3.877861 6.130495 + Total kinetic energy from orbitals= 1.315280926237D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.981762 1.937119 -0.955358 + 2 Atom -0.663605 1.228628 -0.565023 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.9818 -37.864 -13.511 -12.630 1.0000 0.0000 0.0000 + 1 N(14) Bbb -0.9554 -36.846 -13.148 -12.291 0.0000 0.0000 1.0000 + Bcc 1.9371 74.710 26.659 24.921 0.0000 1.0000 0.0000 + + Baa -0.6636 48.018 17.134 16.017 1.0000 0.0000 0.0000 + 2 O(17) Bbb -0.5650 40.885 14.589 13.638 0.0000 0.0000 1.0000 + Bcc 1.2286 -88.903 -31.723 -29.655 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\N1O1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\N\O,1,1.15122729\\V + ersion=ES64L-G09RevD.01\HF=-129.2535768\MP2=-129.5831782\MP3=-129.5770 + 161\PUHF=-129.2535768\PMP2-0=-129.5831782\MP4SDQ=-129.5888102\CCSD=-12 + 9.5864794\CCSD(T)=-129.5980423\RMSD=3.404e-09\PG=C*V [C*(N1O1)]\\@ + + + NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. + + --DICKENS + Job cpu time: 0 days 0 hours 0 minutes 12.8 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:03:00 2019. diff --git a/G09/Molecules/VDZ/NO.xyz b/G09/Molecules/VDZ/NO.xyz new file mode 100644 index 0000000..1f86f39 --- /dev/null +++ b/G09/Molecules/VDZ/NO.xyz @@ -0,0 +1,5 @@ +0,2 +N +O,1,r + +r=1.15122729 diff --git a/G09/Molecules/VDZ/Na2.inp b/G09/Molecules/VDZ/Na2.inp new file mode 100644 index 0000000..d64771f --- /dev/null +++ b/G09/Molecules/VDZ/Na2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Molecules/VDZ/Na2.out b/G09/Molecules/VDZ/Na2.out new file mode 100644 index 0000000..8fecb6f --- /dev/null +++ b/G09/Molecules/VDZ/Na2.out @@ -0,0 +1,1615 @@ + Entering Gaussian System, Link 0=g09 + Input=Na2.inp + Output=Na2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39998.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39999. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:03:00 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Na 1 R + Variables: + R 3.01496 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 23 + AtmWgt= 22.9897697 22.9897697 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 10.4000000 + NMagM= 2.2175200 2.2175200 + AtZNuc= 11.0000000 11.0000000 + Leave Link 101 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 11 0 0.000000 0.000000 3.014958 + --------------------------------------------------------------------- + Stoichiometry Na2 + Framework group D*H[C*(Na.Na)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 1.507479 + 2 11 0 0.000000 0.000000 -1.507479 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086 + Leave Link 202 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.848722839022 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.848722839022 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.848722839022 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.848722839022 + 0.9730000000D-01 0.1000000000D+01 + Atom Na2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.848722839022 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.848722839022 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.848722839022 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.848722839022 + 0.2307000000D-01 0.1000000000D+01 + Atom Na2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.848722839022 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.848722839022 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.848722839022 + 0.2053000000D-01 0.1000000000D+01 + Atom Na2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.848722839022 + 0.9730000000D-01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 21.2375873045 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 5.17D-03 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -323.299127004220 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1113321. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -323.693296891994 + DIIS: error= 1.47D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -323.693296891994 IErMin= 1 ErrMin= 1.47D-02 + ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-03 BMatP= 7.85D-03 + IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.183 Goal= None Shift= 0.000 + GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.77D-03 MaxDP=4.83D-02 OVMax= 4.02D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -323.698096574920 Delta-E= -0.004799682926 Rises=F Damp=T + DIIS: error= 7.60D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -323.698096574920 IErMin= 2 ErrMin= 7.60D-03 + ErrMax= 7.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 7.85D-03 + IDIUse=3 WtCom= 9.24D-01 WtEn= 7.60D-02 + Coeff-Com: -0.116D+01 0.216D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.107D+01 0.207D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=3.96D-03 MaxDP=4.24D-02 DE=-4.80D-03 OVMax= 1.09D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -323.704013802846 Delta-E= -0.005917227926 Rises=F Damp=F + DIIS: error= 6.89D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -323.704013802846 IErMin= 3 ErrMin= 6.89D-04 + ErrMax= 6.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 2.30D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03 + Coeff-Com: 0.396D+00-0.761D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.394D+00-0.755D+00 0.136D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=5.80D-04 MaxDP=7.79D-03 DE=-5.92D-03 OVMax= 3.92D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -323.704055764505 Delta-E= -0.000041961659 Rises=F Damp=F + DIIS: error= 1.02D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -323.704055764505 IErMin= 4 ErrMin= 1.02D-04 + ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-08 BMatP= 4.92D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 + Coeff-Com: -0.408D-01 0.799D-01-0.239D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.408D-01 0.798D-01-0.238D+00 0.120D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=7.95D-05 MaxDP=1.09D-03 DE=-4.20D-05 OVMax= 2.08D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -323.704056363087 Delta-E= -0.000000598582 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -323.704056363087 IErMin= 5 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 6.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.133D-01-0.262D-01 0.836D-01-0.460D+00 0.139D+01 + Coeff: 0.133D-01-0.262D-01 0.836D-01-0.460D+00 0.139D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=8.51D-06 MaxDP=1.14D-04 DE=-5.99D-07 OVMax= 1.03D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -323.704056378984 Delta-E= -0.000000015897 Rises=F Damp=F + DIIS: error= 1.73D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -323.704056378984 IErMin= 6 ErrMin= 1.73D-06 + ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 1.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-02 0.482D-02-0.166D-01 0.931D-01-0.374D+00 0.130D+01 + Coeff: -0.244D-02 0.482D-02-0.166D-01 0.931D-01-0.374D+00 0.130D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=1.60D-05 DE=-1.59D-08 OVMax= 2.64D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -323.704056379451 Delta-E= -0.000000000467 Rises=F Damp=F + DIIS: error= 3.54D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -323.704056379451 IErMin= 7 ErrMin= 3.54D-07 + ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 4.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.714D-03-0.142D-02 0.504D-02-0.283D-01 0.132D+00-0.588D+00 + Coeff-Com: 0.148D+01 + Coeff: 0.714D-03-0.142D-02 0.504D-02-0.283D-01 0.132D+00-0.588D+00 + Coeff: 0.148D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=2.86D-07 MaxDP=2.38D-06 DE=-4.67D-10 OVMax= 7.35D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -323.704056379470 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 4.05D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -323.704056379470 IErMin= 8 ErrMin= 4.05D-08 + ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 1.35D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.941D-04 0.187D-03-0.650D-03 0.362D-02-0.185D-01 0.858D-01 + Coeff-Com: -0.280D+00 0.121D+01 + Coeff: -0.941D-04 0.187D-03-0.650D-03 0.362D-02-0.185D-01 0.858D-01 + Coeff: -0.280D+00 0.121D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=3.29D-08 MaxDP=2.77D-07 DE=-1.90D-11 OVMax= 7.90D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -323.704056379470 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.60D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -323.704056379470 IErMin= 9 ErrMin= 6.60D-09 + ErrMax= 6.60D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-16 BMatP= 1.30D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.244D-04-0.484D-04 0.165D-03-0.911D-03 0.486D-02-0.224D-01 + Coeff-Com: 0.739D-01-0.400D+00 0.134D+01 + Coeff: 0.244D-04-0.484D-04 0.165D-03-0.911D-03 0.486D-02-0.224D-01 + Coeff: 0.739D-01-0.400D+00 0.134D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=4.30D-09 MaxDP=3.48D-08 DE= 3.98D-13 OVMax= 5.99D-08 + + SCF Done: E(ROHF) = -323.704056379 A.U. after 9 cycles + NFock= 9 Conv=0.43D-08 -V/T= 1.9998 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.237631256312D+02 PE=-8.223267296823D+02 EE= 1.536219603672D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 7.62D-05 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 7.62D-05 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 11 NBE= 11 NFC= 10 NFV= 0 + NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25 + Singles contribution to E2= -0.4756456404D-17 + Leave Link 801 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33340300 + LASXX= 1104 LTotXX= 1104 LenRXX= 2406 + LTotAB= 1302 MaxLAS= 11128 LenRXY= 0 + NonZer= 3510 LenScr= 720896 LnRSAI= 11128 + LnScr1= 720896 LExtra= 0 Total= 1455326 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 1 LenV= 33340300 + LASXX= 1104 LTotXX= 1104 LenRXX= 2296 + LTotAB= 1192 MaxLAS= 11128 LenRXY= 0 + NonZer= 3400 LenScr= 720896 LnRSAI= 11128 + LnScr1= 720896 LExtra= 0 Total= 1455216 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3228379599D-01 E2= -0.1726009130D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1016013679D+01 + E2 = -0.1726009130D-01 EUMP2 = -0.32372131647077D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.32370405638D+03 E(PMP2)= -0.32372131647D+03 + Leave Link 804 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.59089194D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.5605426D-03 conv= 1.00D-05. + RLE energy= -0.0167202967 + E3= -0.53516981D-02 EROMP3= -0.32372666817D+03 + E4(SDQ)= -0.21392798D-02 ROMP4(SDQ)= -0.32372880745D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16702870E-01 E(Corr)= -323.72075925 + NORM(A)= 0.10149488D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.3001532D-02 conv= 1.00D-05. + RLE energy= -0.0171260160 + DE(Corr)= -0.21903125E-01 E(CORR)= -323.72595950 Delta=-5.20D-03 + NORM(A)= 0.10157645D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.0179781D-02 conv= 1.00D-05. + RLE energy= -0.0182271049 + DE(Corr)= -0.22081815E-01 E(CORR)= -323.72613819 Delta=-1.79D-04 + NORM(A)= 0.10182643D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.2150541D-02 conv= 1.00D-05. + RLE energy= -0.0279255846 + DE(Corr)= -0.22606855E-01 E(CORR)= -323.72666323 Delta=-5.25D-04 + NORM(A)= 0.10521928D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2605737D-02 conv= 1.00D-05. + RLE energy= -0.0267547366 + DE(Corr)= -0.27052698E-01 E(CORR)= -323.73110908 Delta=-4.45D-03 + NORM(A)= 0.10470664D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9654080D-03 conv= 1.00D-05. + RLE energy= -0.0263719422 + DE(Corr)= -0.26538911E-01 E(CORR)= -323.73059529 Delta= 5.14D-04 + NORM(A)= 0.10455260D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1806354D-04 conv= 1.00D-05. + RLE energy= -0.0263808404 + DE(Corr)= -0.26374103E-01 E(CORR)= -323.73043048 Delta= 1.65D-04 + NORM(A)= 0.10455848D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.7361230D-05 conv= 1.00D-05. + RLE energy= -0.0263744695 + DE(Corr)= -0.26378912E-01 E(CORR)= -323.73043529 Delta=-4.81D-06 + NORM(A)= 0.10455560D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.7410347D-05 conv= 1.00D-05. + RLE energy= -0.0263761911 + DE(Corr)= -0.26375402E-01 E(CORR)= -323.73043178 Delta= 3.51D-06 + NORM(A)= 0.10455643D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0358328D-05 conv= 1.00D-05. + RLE energy= -0.0263763942 + DE(Corr)= -0.26376230E-01 E(CORR)= -323.73043261 Delta=-8.28D-07 + NORM(A)= 0.10455658D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4227166D-06 conv= 1.00D-05. + RLE energy= -0.0263763474 + DE(Corr)= -0.26376374E-01 E(CORR)= -323.73043275 Delta=-1.44D-07 + NORM(A)= 0.10455656D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1155135D-06 conv= 1.00D-05. + RLE energy= -0.0263763401 + DE(Corr)= -0.26376347E-01 E(CORR)= -323.73043273 Delta= 2.69D-08 + NORM(A)= 0.10455656D+01 + CI/CC converged in 12 iterations to DelEn= 2.69D-08 Conv= 1.00D-07 ErrA1= 1.12D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 11 11 12 12 -0.113569D+00 + Largest amplitude= 1.14D-01 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.32373043273D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:03:06 2019, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) + (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -40.46000 -40.46000 -2.78149 -2.78136 -1.50329 + Alpha occ. eigenvalues -- -1.50172 -1.50172 -1.50138 -1.50138 -1.50106 + Alpha occ. eigenvalues -- -0.16648 + Alpha virt. eigenvalues -- 0.00477 0.02866 0.02866 0.04109 0.05630 + Alpha virt. eigenvalues -- 0.05630 0.07045 0.11652 0.14906 0.14906 + Alpha virt. eigenvalues -- 0.16076 0.17454 0.19438 0.19438 0.26036 + Alpha virt. eigenvalues -- 0.26036 0.26483 0.28154 0.28154 0.32304 + Alpha virt. eigenvalues -- 0.32304 0.36917 0.42382 0.42382 0.77352 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -40.46000 -40.46000 -2.78149 -2.78136 -1.50329 + 1 1 Na 1S 0.70893 0.70893 -0.17338 -0.17336 0.00087 + 2 2S -0.00761 -0.00752 0.72876 0.73001 -0.00334 + 3 3S -0.00133 -0.00027 0.00803 0.01916 0.00135 + 4 4S 0.00072 0.00014 -0.00343 -0.01780 -0.00132 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00002 0.00002 0.00429 0.00425 0.70527 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00094 -0.00001 0.00025 -0.00784 0.00720 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00027 -0.00001 0.00008 0.00558 -0.00231 + 14 8D 0 -0.00038 -0.00001 0.00054 0.00291 -0.00039 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S -0.70893 0.70893 -0.17338 0.17336 0.00087 + 20 2S 0.00761 -0.00752 0.72876 -0.73001 -0.00334 + 21 3S 0.00133 -0.00027 0.00803 -0.01916 0.00135 + 22 4S -0.00072 0.00014 -0.00343 0.01780 -0.00132 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00002 -0.00002 -0.00429 0.00425 -0.70527 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00094 0.00001 -0.00025 -0.00784 -0.00720 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00027 0.00001 -0.00008 0.00558 0.00231 + 32 8D 0 0.00038 -0.00001 0.00054 -0.00291 -0.00039 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O + Eigenvalues -- -1.50172 -1.50172 -1.50138 -1.50138 -1.50106 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00128 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00477 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.01070 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00085 + 5 5PX 0.00000 0.70604 0.00000 0.70634 0.00000 + 6 5PY 0.70604 0.00000 0.70634 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70684 + 8 6PX 0.00000 0.00626 0.00000 0.00606 0.00000 + 9 6PY 0.00626 0.00000 0.00606 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00219 + 11 7PX 0.00000 -0.00137 0.00000 -0.00244 0.00000 + 12 7PY -0.00137 0.00000 -0.00244 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00411 + 15 8D+1 0.00000 0.00017 0.00000 0.00080 0.00000 + 16 8D-1 0.00017 0.00000 0.00080 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00128 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.00477 + 21 3S 0.00000 0.00000 0.00000 0.00000 -0.01070 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00085 + 23 5PX 0.00000 0.70604 0.00000 -0.70634 0.00000 + 24 5PY 0.70604 0.00000 -0.70634 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70684 + 26 6PX 0.00000 0.00626 0.00000 -0.00606 0.00000 + 27 6PY 0.00626 0.00000 -0.00606 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00219 + 29 7PX 0.00000 -0.00137 0.00000 0.00244 0.00000 + 30 7PY -0.00137 0.00000 0.00244 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00411 + 33 8D+1 0.00000 -0.00017 0.00000 0.00080 0.00000 + 34 8D-1 -0.00017 0.00000 0.00080 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--V (PIU)--V (PIU)--V (SGG)--V + Eigenvalues -- -0.16648 0.00477 0.02866 0.02866 0.04109 + 1 1 Na 1S 0.02743 0.01520 0.00000 0.00000 -0.00554 + 2 2S -0.15831 -0.08444 0.00000 0.00000 0.01771 + 3 3S 0.32181 0.21023 0.00000 0.00000 -0.18535 + 4 4S 0.24602 -0.64561 0.00000 0.00000 0.57381 + 5 5PX 0.00000 0.00000 0.00000 -0.04516 0.00000 + 6 5PY 0.00000 0.00000 -0.04516 0.00000 0.00000 + 7 5PZ 0.03510 -0.03276 0.00000 0.00000 -0.04397 + 8 6PX 0.00000 0.00000 0.00000 0.03491 0.00000 + 9 6PY 0.00000 0.00000 0.03491 0.00000 0.00000 + 10 6PZ -0.06310 0.04629 0.00000 0.00000 -0.00397 + 11 7PX 0.00000 0.00000 0.00000 0.51811 0.00000 + 12 7PY 0.00000 0.00000 0.51811 0.00000 0.00000 + 13 7PZ -0.01593 0.82240 0.00000 0.00000 0.90353 + 14 8D 0 0.01084 0.00238 0.00000 0.00000 -0.00787 + 15 8D+1 0.00000 0.00000 0.00000 -0.00143 0.00000 + 16 8D-1 0.00000 0.00000 -0.00143 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.02743 -0.01520 0.00000 0.00000 -0.00554 + 20 2S -0.15831 0.08444 0.00000 0.00000 0.01771 + 21 3S 0.32181 -0.21023 0.00000 0.00000 -0.18535 + 22 4S 0.24602 0.64561 0.00000 0.00000 0.57381 + 23 5PX 0.00000 0.00000 0.00000 -0.04516 0.00000 + 24 5PY 0.00000 0.00000 -0.04516 0.00000 0.00000 + 25 5PZ -0.03510 -0.03276 0.00000 0.00000 0.04397 + 26 6PX 0.00000 0.00000 0.00000 0.03491 0.00000 + 27 6PY 0.00000 0.00000 0.03491 0.00000 0.00000 + 28 6PZ 0.06310 0.04629 0.00000 0.00000 0.00397 + 29 7PX 0.00000 0.00000 0.00000 0.51811 0.00000 + 30 7PY 0.00000 0.00000 0.51811 0.00000 0.00000 + 31 7PZ 0.01593 0.82240 0.00000 0.00000 -0.90353 + 32 8D 0 0.01084 -0.00238 0.00000 0.00000 -0.00787 + 33 8D+1 0.00000 0.00000 0.00000 0.00143 0.00000 + 34 8D-1 0.00000 0.00000 0.00143 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- 0.05630 0.05630 0.07045 0.11652 0.14906 + 1 1 Na 1S 0.00000 0.00000 0.01714 0.02138 0.00000 + 2 2S 0.00000 0.00000 -0.14020 0.01210 0.00000 + 3 3S 0.00000 0.00000 -0.06300 1.30411 0.00000 + 4 4S 0.00000 0.00000 6.12093 -1.01992 0.00000 + 5 5PX -0.02210 0.00000 0.00000 0.00000 -0.12174 + 6 5PY 0.00000 -0.02210 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.02707 0.03280 0.00000 + 8 6PX -0.07495 0.00000 0.00000 0.00000 0.86838 + 9 6PY 0.00000 -0.07495 0.00000 0.00000 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0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.602616 0.397384 + 2 Na 0.397384 10.602616 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Electronic spatial extent (au): = 222.4319 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -24.5460 YY= -24.5460 ZZ= -9.9509 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.8650 YY= -4.8650 ZZ= 9.7301 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -118.5216 YYYY= -118.5216 ZZZZ= -256.0022 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -39.5072 XXZZ= -68.9046 YYZZ= -68.9046 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.123758730448D+01 E-N=-8.223267297123D+02 KE= 3.237631256312D+02 + Symmetry AG KE= 1.386060772981D+02 + Symmetry B1G KE= 1.228109671276D-36 + Symmetry B2G KE= 1.178351559852D+01 + Symmetry B3G KE= 1.178351559852D+01 + Symmetry AU KE= 2.209604798731D-36 + Symmetry B1U KE= 1.380433271590D+02 + Symmetry B2U KE= 1.177334498849D+01 + Symmetry B3U KE= 1.177334498849D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -40.459997 56.272179 + 2 (SGG)--O -40.459995 56.271857 + 3 (SGG)--O -2.781486 6.840917 + 4 (SGU)--O -2.781357 6.847326 + 5 (SGG)--O -1.503292 5.872943 + 6 (PIU)--O -1.501716 5.886672 + 7 (PIU)--O -1.501716 5.886672 + 8 (PIG)--O -1.501376 5.891758 + 9 (PIG)--O -1.501376 5.891758 + 10 (SGU)--O -1.501055 5.902158 + 11 (SGG)--O -0.166475 0.317321 + 12 (SGU)--V 0.004775 0.133807 + 13 (PIU)--V 0.028656 0.074253 + 14 (PIU)--V 0.028656 0.074253 + 15 (SGG)--V 0.041094 0.093387 + 16 (PIG)--V 0.056302 0.071760 + 17 (PIG)--V 0.056302 0.071760 + 18 (SGU)--V 0.070449 0.226641 + 19 (SGG)--V 0.116522 0.214174 + 20 (PIU)--V 0.149057 0.370600 + 21 (PIU)--V 0.149057 0.370600 + 22 (SGG)--V 0.160760 0.443859 + 23 (SGU)--V 0.174544 0.310118 + 24 (PIG)--V 0.194384 0.434186 + 25 (PIG)--V 0.194384 0.434186 + 26 (DLTG)--V 0.260361 0.314289 + 27 (DLTG)--V 0.260361 0.314289 + 28 (SGU)--V 0.264832 0.444234 + 29 (PIU)--V 0.281541 0.353364 + 30 (PIU)--V 0.281541 0.353364 + 31 (DLTU)--V 0.323040 0.380449 + 32 (DLTU)--V 0.323040 0.380449 + 33 (SGG)--V 0.369175 0.529643 + 34 (PIG)--V 0.423816 0.516483 + 35 (PIG)--V 0.423816 0.516483 + 36 (SGU)--V 0.773524 0.948733 + Total kinetic energy from orbitals= 3.237631256312D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Na(23) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:03:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Na2\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Vers + ion=ES64L-G09RevD.01\State=1-SGG\HF=-323.7040564\MP2=-323.7213165\MP3= + -323.7266682\PUHF=-323.7040564\PMP2-0=-323.7213165\MP4SDQ=-323.7288074 + \CCSD=-323.7304327\CCSD(T)=-323.7304327\RMSD=4.304e-09\PG=D*H [C*(Na1. + Na1)]\\@ + + + THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; + ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. + EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL + THE REST IS POETRY, IMAGINATION. -- MAX PLANCK + Job cpu time: 0 days 0 hours 0 minutes 3.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:03:06 2019. diff --git a/G09/Molecules/VDZ/Na2.xyz b/G09/Molecules/VDZ/Na2.xyz new file mode 100644 index 0000000..ff75052 --- /dev/null +++ b/G09/Molecules/VDZ/Na2.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Molecules/VDZ/NaCl.inp b/G09/Molecules/VDZ/NaCl.inp new file mode 100644 index 0000000..4ffca19 --- /dev/null +++ b/G09/Molecules/VDZ/NaCl.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/G09/Molecules/VDZ/NaCl.out b/G09/Molecules/VDZ/NaCl.out new file mode 100644 index 0000000..ac7e342 --- /dev/null +++ b/G09/Molecules/VDZ/NaCl.out @@ -0,0 +1,1608 @@ + Entering Gaussian System, Link 0=g09 + Input=NaCl.inp + Output=NaCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40000.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40001. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:03:06 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Cl 1 NaCl + Variables: + NaCl 2.36076 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 35 + AtmWgt= 22.9897697 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 -8.1650000 + NMagM= 2.2175200 0.8218740 + AtZNuc= 11.0000000 17.0000000 + Leave Link 101 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.360764 + --------------------------------------------------------------------- + Stoichiometry ClNa + Framework group C*V[C*(NaCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 -1.433321 + 2 17 0 0.000000 0.000000 0.927443 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 + Leave Link 202 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 -2.708584379981 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 -2.708584379981 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 -2.708584379981 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 -2.708584379981 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.708584379981 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.708584379981 + 0.9730000000D-01 0.1000000000D+01 + Atom Cl2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 1.752613422340 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 1.752613422340 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 1.752613422340 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 1.752613422340 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 1.752613422340 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 1.752613422340 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 1.752613422340 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.752613422340 + 0.6000000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 14 alpha electrons 14 beta electrons + nuclear repulsion energy 41.9169936609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 36 RedAO= T EigKep= 5.47D-02 NBF= 18 2 8 8 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8 + Leave Link 302 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -620.791969737309 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1112023. + IVT= 23454 IEndB= 23454 NGot= 33554432 MDV= 33406005 + LenX= 33406005 LenY= 33404120 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -621.398217417462 + DIIS: error= 3.32D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -621.398217417462 IErMin= 1 ErrMin= 3.32D-02 + ErrMax= 3.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-02 BMatP= 5.49D-02 + IDIUse=3 WtCom= 6.68D-01 WtEn= 3.32D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.287 Goal= None Shift= 0.000 + GapD= 0.287 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.66D-03 MaxDP=8.54D-02 OVMax= 4.49D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -621.416788859231 Delta-E= -0.018571441768 Rises=F Damp=T + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -621.416788859231 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 5.49D-02 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: -0.853D+00 0.185D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.693D+00 0.169D+01 + Gap= 0.338 Goal= None Shift= 0.000 + RMSDP=2.08D-03 MaxDP=1.89D-02 DE=-1.86D-02 OVMax= 9.47D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -621.433541660359 Delta-E= -0.016752801129 Rises=F Damp=F + DIIS: error= 1.18D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -621.433541660359 IErMin= 3 ErrMin= 1.18D-03 + ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-05 BMatP= 1.35D-02 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 + Coeff-Com: -0.126D+00 0.235D+00 0.891D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.124D+00 0.232D+00 0.892D+00 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=2.50D-04 MaxDP=3.16D-03 DE=-1.68D-02 OVMax= 1.76D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -621.433616005533 Delta-E= -0.000074345174 Rises=F Damp=F + DIIS: error= 1.26D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -621.433616005533 IErMin= 4 ErrMin= 1.26D-04 + ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 6.21D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 + Coeff-Com: 0.299D-01-0.564D-01-0.208D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.298D-01-0.563D-01-0.207D+00 0.123D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=4.74D-05 MaxDP=4.46D-04 DE=-7.43D-05 OVMax= 6.76D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -621.433617465054 Delta-E= -0.000001459521 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -621.433617465054 IErMin= 5 ErrMin= 2.29D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 4.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.258D-02 0.498D-02 0.207D-01-0.293D+00 0.127D+01 + Coeff: -0.258D-02 0.498D-02 0.207D-01-0.293D+00 0.127D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.33D-05 MaxDP=1.44D-04 DE=-1.46D-06 OVMax= 2.18D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -621.433617548282 Delta-E= -0.000000083228 Rises=F Damp=F + DIIS: error= 3.18D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -621.433617548282 IErMin= 6 ErrMin= 3.18D-06 + ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 1.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.409D-03 0.778D-03 0.330D-02-0.143D-01-0.611D-01 0.107D+01 + Coeff: -0.409D-03 0.778D-03 0.330D-02-0.143D-01-0.611D-01 0.107D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=2.30D-05 DE=-8.32D-08 OVMax= 3.85D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -621.433617550494 Delta-E= -0.000000002212 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -621.433617550494 IErMin= 7 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 4.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.254D-03-0.485D-03-0.182D-02 0.204D-01-0.764D-01-0.102D+00 + Coeff-Com: 0.116D+01 + Coeff: 0.254D-03-0.485D-03-0.182D-02 0.204D-01-0.764D-01-0.102D+00 + Coeff: 0.116D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=5.75D-07 MaxDP=5.77D-06 DE=-2.21D-09 OVMax= 1.38D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -621.433617550701 Delta-E= -0.000000000208 Rises=F Damp=F + DIIS: error= 2.88D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -621.433617550701 IErMin= 8 ErrMin= 2.88D-07 + ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 3.89D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.535D-04 0.103D-03 0.404D-03-0.568D-02 0.265D-01-0.113D-01 + Coeff-Com: -0.396D+00 0.139D+01 + Coeff: -0.535D-04 0.103D-03 0.404D-03-0.568D-02 0.265D-01-0.113D-01 + Coeff: -0.396D+00 0.139D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=2.01D-06 DE=-2.08D-10 OVMax= 3.72D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -621.433617550715 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 4.36D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -621.433617550715 IErMin= 9 ErrMin= 4.36D-08 + ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 2.38D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.417D-05-0.819D-05-0.391D-04 0.825D-03-0.479D-02 0.109D-01 + Coeff-Com: 0.688D-01-0.463D+00 0.139D+01 + Coeff: 0.417D-05-0.819D-05-0.391D-04 0.825D-03-0.479D-02 0.109D-01 + Coeff: 0.688D-01-0.463D+00 0.139D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=4.18D-08 MaxDP=5.42D-07 DE=-1.41D-11 OVMax= 5.52D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -621.433617550717 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.02D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -621.433617550717 IErMin=10 ErrMin= 3.02D-09 + ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-16 BMatP= 9.45D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.952D-06 0.184D-05 0.728D-05-0.144D-03 0.827D-03-0.208D-02 + Coeff-Com: -0.113D-01 0.826D-01-0.275D+00 0.120D+01 + Coeff: -0.952D-06 0.184D-05 0.728D-05-0.144D-03 0.827D-03-0.208D-02 + Coeff: -0.113D-01 0.826D-01-0.275D+00 0.120D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=2.41D-09 MaxDP=2.15D-08 DE=-1.14D-12 OVMax= 1.84D-08 + + SCF Done: E(ROHF) = -621.433617551 A.U. after 10 cycles + NFock= 10 Conv=0.24D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.214484917563D+02 PE=-1.570621048766D+03 EE= 2.858219457983D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:03:08 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.64D-04 + Largest core mixing into a valence orbital is 3.50D-04 + Largest valence mixing into a core orbital is 3.64D-04 + Largest core mixing into a valence orbital is 3.50D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 14 NBE= 14 NFC= 10 NFV= 0 + NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22 + Singles contribution to E2= -0.2383498795D-16 + Leave Link 801 at Tue Mar 26 00:03:08 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33342433 + LASXX= 7805 LTotXX= 7805 LenRXX= 7805 + LTotAB= 9237 MaxLAS= 77064 LenRXY= 77064 + NonZer= 82056 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 805765 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33342433 + LASXX= 7805 LTotXX= 7805 LenRXX= 77064 + LTotAB= 6635 MaxLAS= 77064 LenRXY= 6635 + NonZer= 82056 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 804595 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7324189965D-02 E2= -0.1912580595D-01 + alpha-beta T2 = 0.3882410243D-01 E2= -0.1027059822D+00 + beta-beta T2 = 0.7324189965D-02 E2= -0.1912580595D-01 + ANorm= 0.1026388076D+01 + E2 = -0.1409575941D+00 EUMP2 = -0.62157457514478D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.62143361755D+03 E(PMP2)= -0.62157457514D+03 + Leave Link 804 at Tue Mar 26 00:03:09 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046017. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.13992550D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1751047D-02 conv= 1.00D-05. + RLE energy= -0.1386965431 + E3= -0.11694639D-01 EROMP3= -0.62158626978D+03 + E4(SDQ)= -0.58975898D-04 ROMP4(SDQ)= -0.62158632876D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13865968 E(Corr)= -621.57227723 + NORM(A)= 0.10254601D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2110791D-01 conv= 1.00D-05. + RLE energy= -0.1434423958 + DE(Corr)= -0.15023242 E(CORR)= -621.58384997 Delta=-1.16D-02 + NORM(A)= 0.10271845D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.3039919D-02 conv= 1.00D-05. + RLE energy= -0.1435885481 + DE(Corr)= -0.15099832 E(CORR)= -621.58461587 Delta=-7.66D-04 + NORM(A)= 0.10273652D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.1146164D-02 conv= 1.00D-05. + RLE energy= -0.1520704870 + DE(Corr)= -0.15108401 E(CORR)= -621.58470156 Delta=-8.57D-05 + NORM(A)= 0.10314842D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.3638204D-03 conv= 1.00D-05. + RLE energy= -0.1540729240 + DE(Corr)= -0.15266025 E(CORR)= -621.58627780 Delta=-1.58D-03 + NORM(A)= 0.10327287D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1502496D-02 conv= 1.00D-05. + RLE energy= -0.1527989086 + DE(Corr)= -0.15303002 E(CORR)= -621.58664757 Delta=-3.70D-04 + NORM(A)= 0.10320337D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.5768619D-04 conv= 1.00D-05. + RLE energy= -0.1528000471 + DE(Corr)= -0.15279903 E(CORR)= -621.58641658 Delta= 2.31D-04 + NORM(A)= 0.10320485D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.9339281D-04 conv= 1.00D-05. + RLE energy= -0.1528013907 + DE(Corr)= -0.15280101 E(CORR)= -621.58641856 Delta=-1.98D-06 + NORM(A)= 0.10320517D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4233085D-04 conv= 1.00D-05. + RLE energy= -0.1528012446 + DE(Corr)= -0.15280129 E(CORR)= -621.58641884 Delta=-2.81D-07 + NORM(A)= 0.10320515D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.1879368D-05 conv= 1.00D-05. + RLE energy= -0.1528013106 + DE(Corr)= -0.15280118 E(CORR)= -621.58641873 Delta= 1.08D-07 + NORM(A)= 0.10320519D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6724986D-05 conv= 1.00D-05. + RLE energy= -0.1528012682 + DE(Corr)= -0.15280130 E(CORR)= -621.58641885 Delta=-1.20D-07 + NORM(A)= 0.10320516D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.0974019D-06 conv= 1.00D-05. + RLE energy= -0.1528012843 + DE(Corr)= -0.15280128 E(CORR)= -621.58641883 Delta= 2.86D-08 + NORM(A)= 0.10320516D+01 + CI/CC converged in 12 iterations to DelEn= 2.86D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05 + Largest amplitude= 3.94D-02 + Time for triples= 2.92 seconds. + T4(CCSD)= -0.22162649D-02 + T5(CCSD)= 0.57575143D-04 + CCSD(T)= -0.62158857752D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 6.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.69835 -40.50498 -10.42297 -7.88940 -7.88860 + Alpha occ. eigenvalues -- -7.88860 -2.82678 -1.54899 -1.54899 -1.54897 + Alpha occ. eigenvalues -- -0.93718 -0.36436 -0.34808 -0.34808 + Alpha virt. eigenvalues -- -0.01670 0.03592 0.03592 0.06730 0.11165 + Alpha virt. eigenvalues -- 0.14666 0.14666 0.20779 0.25545 0.25545 + Alpha virt. eigenvalues -- 0.30104 0.30104 0.38869 0.92277 0.92277 + Alpha virt. eigenvalues -- 0.93387 1.09327 1.11158 1.11158 1.15553 + Alpha virt. eigenvalues -- 1.15553 1.37708 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.69835 -40.50498 -10.42297 -7.88940 -7.88860 + 1 1 Na 1S 0.00000 1.00258 0.00002 -0.00001 0.00000 + 2 2S 0.00001 -0.01063 0.00020 0.00013 0.00000 + 3 3S 0.00019 -0.00050 0.00381 0.00060 0.00000 + 4 4S -0.00001 0.00026 -0.00024 -0.00029 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00001 -0.00008 0.00015 0.00007 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00050 + 34 8D-1 0.00000 0.00000 0.00000 0.00050 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.99834 0.99917 0.99917 0.00000 + 3 3S 0.12420 0.06210 0.06210 0.00000 + 4 4S -0.01561 -0.00780 -0.00780 0.00000 + 5 5PX 1.99807 0.99903 0.99903 0.00000 + 6 5PY 1.99807 0.99903 0.99903 0.00000 + 7 5PZ 1.99881 0.99940 0.99940 0.00000 + 8 6PX 0.04127 0.02063 0.02063 0.00000 + 9 6PY 0.04127 0.02063 0.02063 0.00000 + 10 6PZ 0.04933 0.02467 0.02467 0.00000 + 11 7PX 0.00805 0.00402 0.00402 0.00000 + 12 7PY 0.00805 0.00402 0.00402 0.00000 + 13 7PZ 0.00695 0.00348 0.00348 0.00000 + 14 8D 0 0.01366 0.00683 0.00683 0.00000 + 15 8D+1 0.04072 0.02036 0.02036 0.00000 + 16 8D-1 0.04072 0.02036 0.02036 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 2.00011 1.00005 1.00005 0.00000 + 20 2S 2.00703 1.00351 1.00351 0.00000 + 21 3S 0.89825 0.44912 0.44912 0.00000 + 22 4S 1.03985 0.51992 0.51992 0.00000 + 23 5PX 2.00010 1.00005 1.00005 0.00000 + 24 5PY 2.00010 1.00005 1.00005 0.00000 + 25 5PZ 2.00002 1.00001 1.00001 0.00000 + 26 6PX 1.00832 0.50416 0.50416 0.00000 + 27 6PY 1.00832 0.50416 0.50416 0.00000 + 28 6PZ 0.98857 0.49429 0.49429 0.00000 + 29 7PX 0.90264 0.45132 0.45132 0.00000 + 30 7PY 0.90264 0.45132 0.45132 0.00000 + 31 7PZ 0.88931 0.44465 0.44465 0.00000 + 32 8D 0 0.00119 0.00059 0.00059 0.00000 + 33 8D+1 0.00083 0.00042 0.00042 0.00000 + 34 8D-1 0.00083 0.00042 0.00042 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.098042 0.253830 + 2 Cl 0.253830 17.394298 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.648128 0.000000 + 2 Cl -0.648128 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.648128 0.000000 + 2 Cl -0.648128 0.000000 + Electronic spatial extent (au): = 169.3268 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -9.3271 Tot= 9.3271 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.1367 YY= -19.1367 ZZ= -10.6964 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.8134 YY= -2.8134 ZZ= 5.6269 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -41.9857 XYY= 0.0000 + XXY= 0.0000 XXZ= -8.6932 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -8.6932 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -24.4127 YYYY= -24.4127 ZZZZ= -112.5304 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.1376 XXZZ= -25.8396 YYZZ= -25.8396 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.191699366092D+01 E-N=-1.570621048760D+03 KE= 6.214484917563D+02 + Symmetry A1 KE= 5.071840117767D+02 + Symmetry A2 KE= 1.123447584250D-51 + Symmetry B1 KE= 5.713223998976D+01 + Symmetry B2 KE= 5.713223998976D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.698351 137.133824 + 2 O -40.504985 56.271288 + 3 O -10.422974 21.783229 + 4 O -7.889398 20.641628 + 5 O -7.888600 20.644307 + 6 O -7.888600 20.644307 + 7 O -2.826780 6.843225 + 8 O -1.548990 5.892287 + 9 O -1.548990 5.892287 + 10 O -1.548972 5.879466 + 11 O -0.937184 2.954084 + 12 O -0.364357 2.085262 + 13 O -0.348076 2.029526 + 14 O -0.348076 2.029526 + 15 V -0.016697 0.181227 + 16 V 0.035924 0.102313 + 17 V 0.035924 0.102313 + 18 V 0.067304 0.196361 + 19 V 0.111652 0.308650 + 20 V 0.146658 0.404312 + 21 V 0.146658 0.404312 + 22 V 0.207793 0.493854 + 23 V 0.255453 0.341852 + 24 V 0.255453 0.341852 + 25 V 0.301042 0.531987 + 26 V 0.301042 0.531987 + 27 V 0.388686 0.876840 + 28 V 0.922775 3.296147 + 29 V 0.922775 3.296147 + 30 V 0.933867 3.482433 + 31 V 1.093270 2.203503 + 32 V 1.111576 2.103718 + 33 V 1.111576 2.103718 + 34 V 1.155529 2.251325 + 35 V 1.155529 2.251325 + 36 V 1.377076 4.251819 + Total kinetic energy from orbitals= 6.214484917563D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1Na1\LOOS\26-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\V + ersion=ES64L-G09RevD.01\State=1-SG\HF=-621.4336176\MP2=-621.5745751\MP + 3=-621.5862698\PUHF=-621.4336176\PMP2-0=-621.5745751\MP4SDQ=-621.58632 + 88\CCSD=-621.5864188\CCSD(T)=-621.5885775\RMSD=2.408e-09\PG=C*V [C*(Na + 1Cl1)]\\@ + + + IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, + BUT TO BREAK UP BOTH, AND MAKE NEW ONES. + -- A. LINCOLN (1848) + Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:03:23 2019. diff --git a/G09/Molecules/VDZ/NaCl.xyz b/G09/Molecules/VDZ/NaCl.xyz new file mode 100644 index 0000000..e2798f9 --- /dev/null +++ b/G09/Molecules/VDZ/NaCl.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/G09/Molecules/VDZ/O2.inp b/G09/Molecules/VDZ/O2.inp new file mode 100644 index 0000000..d43c5b8 --- /dev/null +++ b/G09/Molecules/VDZ/O2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +O +O,1,r + +r=1.20639068 diff --git a/G09/Molecules/VDZ/O2.out b/G09/Molecules/VDZ/O2.out new file mode 100644 index 0000000..aa01257 --- /dev/null +++ b/G09/Molecules/VDZ/O2.out @@ -0,0 +1,1230 @@ + Entering Gaussian System, Link 0=g09 + Input=O2.inp + Output=O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40002.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40003. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:03:23 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + O 1 r + Variables: + r 1.20639 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 16 + AtmWgt= 15.9949146 15.9949146 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 8.0000000 + Leave Link 101 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.206391 + --------------------------------------------------------------------- + Stoichiometry O2(3) + Framework group D*H[C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.603195 + 2 8 0 0.000000 0.000000 -0.603195 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499 + Leave Link 202 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.139873997233 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.139873997233 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.139873997233 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.139873997233 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.139873997233 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.139873997233 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.139873997233 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.139873997233 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.139873997233 + 0.1185000000D+01 0.1000000000D+01 + There are 8 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 7 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 28.0732783428 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 2.74D-02 NBF= 7 1 3 3 1 7 3 3 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 + Leave Link 302 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -149.552084421032 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=942173. + IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 + LenX= 33507269 LenY= 33505928 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -149.594113563352 + DIIS: error= 6.14D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -149.594113563352 IErMin= 1 ErrMin= 6.14D-02 + ErrMax= 6.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-02 BMatP= 5.15D-02 + IDIUse=3 WtCom= 3.86D-01 WtEn= 6.14D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.603 Goal= None Shift= 0.000 + GapD= 0.603 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.70D-03 MaxDP=1.70D-02 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -149.608045587045 Delta-E= -0.013932023694 Rises=F Damp=F + DIIS: error= 3.94D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -149.608045587045 IErMin= 2 ErrMin= 3.94D-03 + ErrMax= 3.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-04 BMatP= 5.15D-02 + IDIUse=3 WtCom= 9.61D-01 WtEn= 3.94D-02 + Coeff-Com: -0.754D-02 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.724D-02 0.101D+01 + Gap= 0.593 Goal= None Shift= 0.000 + RMSDP=4.86D-04 MaxDP=5.25D-03 DE=-1.39D-02 OVMax= 3.02D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -149.608288519624 Delta-E= -0.000242932579 Rises=F Damp=F + DIIS: error= 7.00D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -149.608288519624 IErMin= 3 ErrMin= 7.00D-04 + ErrMax= 7.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 4.83D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.00D-03 + Coeff-Com: -0.105D-01 0.665D-01 0.944D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.105D-01 0.660D-01 0.944D+00 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=1.08D-04 MaxDP=1.01D-03 DE=-2.43D-04 OVMax= 8.86D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -149.608298345547 Delta-E= -0.000009825922 Rises=F Damp=F + DIIS: error= 1.77D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -149.608298345547 IErMin= 4 ErrMin= 1.77D-04 + ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 1.73D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 + Coeff-Com: -0.467D-03-0.922D-02 0.714D-01 0.938D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.466D-03-0.920D-02 0.713D-01 0.938D+00 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=2.68D-05 MaxDP=2.70D-04 DE=-9.83D-06 OVMax= 2.29D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -149.608298893581 Delta-E= -0.000000548034 Rises=F Damp=F + DIIS: error= 5.27D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -149.608298893581 IErMin= 5 ErrMin= 5.27D-05 + ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 7.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-03-0.496D-02-0.504D-01 0.108D+00 0.947D+00 + Coeff: 0.370D-03-0.496D-02-0.504D-01 0.108D+00 0.947D+00 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=7.40D-06 MaxDP=6.81D-05 DE=-5.48D-07 OVMax= 6.02D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -149.608298929976 Delta-E= -0.000000036394 Rises=F Damp=F + DIIS: error= 2.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -149.608298929976 IErMin= 6 ErrMin= 2.05D-06 + ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 4.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.666D-04 0.100D-02 0.991D-02-0.291D-01-0.185D+00 0.120D+01 + Coeff: -0.666D-04 0.100D-02 0.991D-02-0.291D-01-0.185D+00 0.120D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=6.66D-07 MaxDP=5.30D-06 DE=-3.64D-08 OVMax= 4.92D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -149.608298930152 Delta-E= -0.000000000176 Rises=F Damp=F + DIIS: error= 1.20D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -149.608298930152 IErMin= 7 ErrMin= 1.20D-07 + ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-13 BMatP= 1.54D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.858D-05-0.141D-03-0.115D-02 0.375D-02 0.220D-01-0.168D+00 + Coeff-Com: 0.114D+01 + Coeff: 0.858D-05-0.141D-03-0.115D-02 0.375D-02 0.220D-01-0.168D+00 + Coeff: 0.114D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=3.04D-08 MaxDP=2.53D-07 DE=-1.76D-10 OVMax= 3.17D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -149.608298930153 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.02D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -149.608298930153 IErMin= 8 ErrMin= 2.02D-08 + ErrMax= 2.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-15 BMatP= 5.36D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-05 0.264D-04 0.211D-03-0.696D-03-0.401D-02 0.331D-01 + Coeff-Com: -0.316D+00 0.129D+01 + Coeff: -0.159D-05 0.264D-04 0.211D-03-0.696D-03-0.401D-02 0.331D-01 + Coeff: -0.316D+00 0.129D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=3.85D-09 MaxDP=2.94D-08 DE=-7.96D-13 OVMax= 5.00D-08 + + SCF Done: E(ROHF) = -149.608298930 A.U. after 8 cycles + NFock= 8 Conv=0.39D-08 -V/T= 2.0008 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 1.494873862265D+02 PE=-4.111141453137D+02 EE= 8.394518181430D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.92D-05 + Largest core mixing into a valence orbital is 2.93D-05 + Largest valence mixing into a core orbital is 8.77D-05 + Largest core mixing into a valence orbital is 5.77D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 9 NBE= 7 NFC= 2 NFV= 0 + NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21 + Singles contribution to E2= -0.1205509756D-01 + Leave Link 801 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33371638 + LASXX= 6117 LTotXX= 6117 LenRXX= 13659 + LTotAB= 7542 MaxLAS= 51324 LenRXY= 0 + NonZer= 19776 LenScr= 720896 LnRSAI= 51324 + LnScr1= 720896 LExtra= 0 Total= 1506775 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33371638 + LASXX= 4769 LTotXX= 4769 LenRXX= 7869 + LTotAB= 3100 MaxLAS= 36660 LenRXY= 0 + NonZer= 12638 LenScr= 720896 LnRSAI= 36660 + LnScr1= 720896 LExtra= 0 Total= 1486321 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1025237147D-01 E2= -0.4635245837D-01 + alpha-beta T2 = 0.6704989294D-01 E2= -0.2522207900D+00 + beta-beta T2 = 0.2884457602D-01 E2= -0.6792479572D-01 + ANorm= 0.1054564733D+01 + E2 = -0.3785531417D+00 EUMP2 = -0.14998685207183D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.14960829893D+03 E(PMP2)= -0.14998685207D+03 + Leave Link 804 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= -0.14466152D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.2401565D-02 conv= 1.00D-05. + RLE energy= -0.3732179295 + E3= 0.19755327D-01 EROMP3= -0.14996709675D+03 + E4(SDQ)= -0.10673320D-01 ROMP4(SDQ)= -0.14997777007D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37313169 E(Corr)= -149.98143062 + NORM(A)= 0.10524466D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.5541656D-01 conv= 1.00D-05. + RLE energy= -0.3683832428 + DE(Corr)= -0.35289091 E(CORR)= -149.96118984 Delta= 2.02D-02 + NORM(A)= 0.10503344D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.4110054D-01 conv= 1.00D-05. + RLE energy= -0.3679382064 + DE(Corr)= -0.35620183 E(CORR)= -149.96450076 Delta=-3.31D-03 + NORM(A)= 0.10499738D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.5748980D-01 conv= 1.00D-05. + RLE energy= -0.3661560450 + DE(Corr)= -0.36163512 E(CORR)= -149.96993405 Delta=-5.43D-03 + NORM(A)= 0.10502562D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.6982300D-02 conv= 1.00D-05. + RLE energy= -0.3666791888 + DE(Corr)= -0.36696643 E(CORR)= -149.97526536 Delta=-5.33D-03 + NORM(A)= 0.10504198D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.4561770D-03 conv= 1.00D-05. + RLE energy= -0.3665238324 + DE(Corr)= -0.36634648 E(CORR)= -149.97464541 Delta= 6.20D-04 + NORM(A)= 0.10504227D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.1049474D-04 conv= 1.00D-05. + RLE energy= -0.3665370185 + DE(Corr)= -0.36654107 E(CORR)= -149.97484000 Delta=-1.95D-04 + NORM(A)= 0.10504295D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.4463241D-04 conv= 1.00D-05. + RLE energy= -0.3665385073 + DE(Corr)= -0.36653843 E(CORR)= -149.97483736 Delta= 2.64D-06 + NORM(A)= 0.10504303D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.8062037D-05 conv= 1.00D-05. + RLE energy= -0.3665381666 + DE(Corr)= -0.36653813 E(CORR)= -149.97483706 Delta= 2.97D-07 + NORM(A)= 0.10504303D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.1453131D-05 conv= 1.00D-05. + RLE energy= -0.3665383223 + DE(Corr)= -0.36653823 E(CORR)= -149.97483716 Delta=-9.36D-08 + NORM(A)= 0.10504304D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.2973118D-06 conv= 1.00D-05. + RLE energy= -0.3665382441 + DE(Corr)= -0.36653825 E(CORR)= -149.97483718 Delta=-2.12D-08 + NORM(A)= 0.10504304D+01 + CI/CC converged in 11 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 3.30D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BBBB 7 6 8 9 0.103577D+00 + Largest amplitude= 1.04D-01 + Time for triples= 7.08 seconds. + T4(CCSD)= -0.10347146D-01 + T5(CCSD)= -0.10527081D-03 + CCSD(T)= -0.14998528959D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 11.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -20.74781 -20.74723 -1.70965 -1.18798 -0.81947 + Alpha occ. eigenvalues -- -0.81947 -0.76350 -0.52811 -0.52811 + Alpha virt. eigenvalues -- 0.43269 1.06124 1.06124 1.06590 1.14310 + Alpha virt. eigenvalues -- 1.17090 1.17090 1.31072 1.95067 2.36561 + Alpha virt. eigenvalues -- 2.36561 2.62965 2.62965 2.94255 2.94255 + Alpha virt. eigenvalues -- 3.15122 3.64568 3.64568 4.17148 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -20.74781 -20.74723 -1.70965 -1.18798 -0.81947 + 1 1 O 1S 0.70515 0.70520 -0.15086 -0.15867 -0.05519 + 2 2S 0.01020 0.01045 0.33477 0.36189 0.10189 + 3 3S -0.00175 -0.00401 0.26621 0.45427 0.26774 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 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4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.23266 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.23266 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00001 0.00152 0.00000 0.00000 + 16 2S 0.00001 -0.00143 -0.02306 0.00000 0.00000 + 17 3S 0.00152 -0.02306 -0.05819 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00454 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00454 + 20 4PZ -0.00044 0.01549 -0.00655 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00647 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00647 + 23 5PZ -0.00023 0.00892 -0.03401 0.00000 0.00000 + 24 6D 0 -0.00019 0.00349 0.00080 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00333 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00333 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.52184 + 7 5PX 0.00000 0.31800 + 8 5PY 0.00000 0.00000 0.31800 + 9 5PZ 0.12725 0.00000 0.00000 0.12694 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00359 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.00044 0.00000 0.00000 -0.00023 -0.00019 + 16 2S 0.01549 0.00000 0.00000 0.00892 0.00349 + 17 3S -0.00655 0.00000 0.00000 -0.03401 0.00080 + 18 4PX 0.00000 0.00647 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00647 0.00000 0.00000 + 20 4PZ 0.08562 0.00000 0.00000 0.04620 0.00843 + 21 5PX 0.00000 0.00173 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00173 0.00000 0.00000 + 23 5PZ 0.04620 0.00000 0.00000 0.02435 0.00049 + 24 6D 0 0.00843 0.00000 0.00000 0.00049 0.00079 + 25 6D+1 0.00000 0.00329 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00329 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00222 + 12 6D-1 0.00000 0.00222 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.09105 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04458 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04819 + 18 4PX 0.00333 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00333 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00329 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00329 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00051 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00051 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.50726 + 17 3S 0.44480 0.69786 + 18 4PX 0.00000 0.00000 0.68148 + 19 4PY 0.00000 0.00000 0.00000 0.68148 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52184 + 21 5PX 0.00000 0.00000 0.23266 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.23266 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.12725 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.31800 + 22 5PY 0.00000 0.31800 + 23 5PZ 0.00000 0.00000 0.12694 + 24 6D 0 0.00000 0.00000 0.00000 0.00359 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00222 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00222 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99895 0.99948 0.99948 0.00000 + 2 2S 0.91091 0.45546 0.45546 0.00000 + 3 3S 0.97499 0.48750 0.48750 0.00000 + 4 4PX 0.92848 0.63728 0.29120 0.34608 + 5 4PY 0.92848 0.63728 0.29120 0.34608 + 6 4PZ 0.79784 0.39892 0.39892 0.00000 + 7 5PX 0.56216 0.35773 0.20442 0.15331 + 8 5PY 0.56216 0.35773 0.20442 0.15331 + 9 5PZ 0.29991 0.14995 0.14995 0.00000 + 10 6D 0 0.01739 0.00870 0.00870 0.00000 + 11 6D+1 0.00936 0.00498 0.00437 0.00061 + 12 6D-1 0.00936 0.00498 0.00437 0.00061 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 1.99895 0.99948 0.99948 0.00000 + 16 2S 0.91091 0.45546 0.45546 0.00000 + 17 3S 0.97499 0.48750 0.48750 0.00000 + 18 4PX 0.92848 0.63728 0.29120 0.34608 + 19 4PY 0.92848 0.63728 0.29120 0.34608 + 20 4PZ 0.79784 0.39892 0.39892 0.00000 + 21 5PX 0.56216 0.35773 0.20442 0.15331 + 22 5PY 0.56216 0.35773 0.20442 0.15331 + 23 5PZ 0.29991 0.14995 0.14995 0.00000 + 24 6D 0 0.01739 0.00870 0.00870 0.00000 + 25 6D+1 0.00936 0.00498 0.00437 0.00061 + 26 6D-1 0.00936 0.00498 0.00437 0.00061 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.841176 0.158824 + 2 O 0.158824 7.841176 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 1.308093 -0.308093 + 2 O -0.308093 1.308093 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Electronic spatial extent (au): = 43.2286 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.8591 YY= -9.8591 ZZ= -10.4638 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.2016 YY= 0.2016 ZZ= -0.4031 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.4370 YYYY= -6.4370 ZZZZ= -27.6700 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.1457 XXZZ= -5.8868 YYZZ= -5.8868 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.807327834277D+01 E-N=-4.111141453066D+02 KE= 1.494873862265D+02 + Symmetry AG KE= 6.960437708689D+01 + Symmetry B1G KE= 1.128953070779D-34 + Symmetry B2G KE= 3.010041336882D+00 + Symmetry B3G KE= 3.010041336882D+00 + Symmetry AU KE= 2.665966052776D-34 + Symmetry B1U KE= 6.504037273167D+01 + Symmetry B2U KE= 4.411276867077D+00 + Symmetry B3U KE= 4.411276867077D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -20.747809 29.212930 + 2 (SGU)--O -20.747227 29.215782 + 3 (SGG)--O -1.709652 2.893168 + 4 (SGU)--O -1.187977 3.304404 + 5 (SGG)--O -0.819472 2.696090 + 6 (PIU)--O -0.819472 2.205638 + 7 (PIU)--O -0.763504 2.205638 + 8 (PIG)--O -0.528107 3.010041 + 9 (PIG)--O -0.528107 3.010041 + 10 (SGU)--V 0.432687 3.285134 + 11 (SGU)--V 1.061244 4.051624 + 12 (PIU)--V 1.061244 3.589593 + 13 (PIU)--V 1.065901 3.589593 + 14 (SGG)--V 1.143097 2.977435 + 15 (PIG)--V 1.170904 3.255179 + 16 (PIG)--V 1.170904 3.255179 + 17 (SGG)--V 1.310724 3.716559 + 18 (SGU)--V 1.950672 4.031173 + 19 (PIU)--V 2.365614 3.812913 + 20 (PIU)--V 2.365614 3.812913 + 21 (DLTG)--V 2.629646 3.987065 + 22 (DLTG)--V 2.629646 3.987065 + 23 (DLTU)--V 2.942547 4.323403 + 24 (DLTU)--V 2.942547 4.323403 + 25 (SGG)--V 3.151217 5.242794 + 26 (PIG)--V 3.645679 5.088533 + 27 (PIG)--V 3.645679 5.088533 + 28 (SGU)--V 4.171476 6.158103 + Total kinetic energy from orbitals= 1.555074689002D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.062607 1.062607 -2.125213 + 2 Atom 1.062607 1.062607 -2.125213 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.1252 153.779 54.872 51.295 0.0000 0.0000 1.0000 + 1 O(17) Bbb 1.0626 -76.889 -27.436 -25.648 1.0000 0.0000 0.0000 + Bcc 1.0626 -76.889 -27.436 -25.648 0.0000 1.0000 0.0000 + + Baa -2.1252 153.779 54.872 51.295 0.0000 0.0000 1.0000 + 2 O(17) Bbb 1.0626 -76.889 -27.436 -25.648 1.0000 0.0000 0.0000 + Bcc 1.0626 -76.889 -27.436 -25.648 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O2(3)\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\O,1,1.20639068\\Ver + sion=ES64L-G09RevD.01\State=3-SGG\HF=-149.6082989\MP2=-149.9868521\MP3 + =-149.9670967\PUHF=-149.6082989\PMP2-0=-149.9868521\MP4SDQ=-149.977770 + 1\CCSD=-149.9748372\CCSD(T)=-149.9852896\RMSD=3.851e-09\PG=D*H [C*(O1. + O1)]\\@ + + + You never know when you're making a memory. + -- Rickie Lee Jones + Job cpu time: 0 days 0 hours 0 minutes 13.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:03:50 2019. diff --git a/G09/Molecules/VDZ/O2.xyz b/G09/Molecules/VDZ/O2.xyz new file mode 100644 index 0000000..bb98a4e --- /dev/null +++ b/G09/Molecules/VDZ/O2.xyz @@ -0,0 +1,5 @@ +0,3 +O +O,1,r + +r=1.20639068 diff --git a/G09/Molecules/VDZ/OH.inp b/G09/Molecules/VDZ/OH.inp new file mode 100644 index 0000000..648c762 --- /dev/null +++ b/G09/Molecules/VDZ/OH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/G09/Molecules/VDZ/OH.out b/G09/Molecules/VDZ/OH.out new file mode 100644 index 0000000..321ce0a --- /dev/null +++ b/G09/Molecules/VDZ/OH.out @@ -0,0 +1,952 @@ + Entering Gaussian System, Link 0=g09 + Input=OH.inp + Output=OH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40004.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40005. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:03:50 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + O + H 1 ROH + Variables: + ROH 0.97613 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 1 + AtmWgt= 15.9949146 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 8.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.976133 + --------------------------------------------------------------------- + Stoichiometry HO(2) + Framework group C*V[C*(HO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.108459 + 2 1 0 0.000000 0.000000 -0.867674 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579 + Leave Link 202 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.204958291676 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.204958291676 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.204958291676 + 0.1185000000D+01 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.639666333411 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.639666333411 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.639666333411 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 4.3369257307 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 1.04D-01 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -75.3343739230833 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + Leave Link 401 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868738. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.3725697095021 + DIIS: error= 3.50D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.3725697095021 IErMin= 1 ErrMin= 3.50D-02 + ErrMax= 3.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-02 BMatP= 3.39D-02 + IDIUse=3 WtCom= 6.50D-01 WtEn= 3.50D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.315 Goal= None Shift= 0.000 + GapD= 0.315 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.24D-03 MaxDP=6.31D-02 OVMax= 5.70D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -75.3813450578011 Delta-E= -0.008775348299 Rises=F Damp=T + DIIS: error= 2.01D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -75.3813450578011 IErMin= 2 ErrMin= 2.01D-02 + ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-03 BMatP= 3.39D-02 + IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 + Coeff-Com: -0.516D+00 0.152D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.412D+00 0.141D+01 + Gap= 0.341 Goal= None Shift= 0.000 + RMSDP=2.05D-03 MaxDP=2.10D-02 DE=-8.78D-03 OVMax= 3.14D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -75.3896715877360 Delta-E= -0.008326529935 Rises=F Damp=F + DIIS: error= 2.08D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -75.3896715877360 IErMin= 3 ErrMin= 2.08D-03 + ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 7.01D-03 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 + Coeff-Com: -0.105D+00 0.149D+00 0.956D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.102D+00 0.146D+00 0.957D+00 + Gap= 0.339 Goal= None Shift= 0.000 + RMSDP=4.29D-04 MaxDP=4.79D-03 DE=-8.33D-03 OVMax= 5.12D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -75.3898043036971 Delta-E= -0.000132715961 Rises=F Damp=F + DIIS: error= 4.22D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -75.3898043036971 IErMin= 4 ErrMin= 4.22D-04 + ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 1.42D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 + Coeff-Com: 0.325D-01-0.541D-01-0.229D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.324D-01-0.538D-01-0.228D+00 0.125D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.30D-04 MaxDP=8.97D-04 DE=-1.33D-04 OVMax= 1.46D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -75.3898111150727 Delta-E= -0.000006811376 Rises=F Damp=F + DIIS: error= 9.21D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -75.3898111150727 IErMin= 5 ErrMin= 9.21D-05 + ErrMax= 9.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 3.88D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.490D-02-0.759D-02-0.294D-01-0.478D-01 0.108D+01 + Coeff: 0.490D-02-0.759D-02-0.294D-01-0.478D-01 0.108D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=3.13D-05 MaxDP=1.97D-04 DE=-6.81D-06 OVMax= 3.68D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -75.3898114664798 Delta-E= -0.000000351407 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -75.3898114664798 IErMin= 6 ErrMin= 2.23D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.445D-03 0.368D-03 0.729D-02 0.133D-01-0.400D+00 0.138D+01 + Coeff: -0.445D-03 0.368D-03 0.729D-02 0.133D-01-0.400D+00 0.138D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=9.90D-06 MaxDP=6.75D-05 DE=-3.51D-07 OVMax= 9.79D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -75.3898114895522 Delta-E= -0.000000023072 Rises=F Damp=F + DIIS: error= 2.10D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -75.3898114895522 IErMin= 7 ErrMin= 2.10D-06 + ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-03-0.176D-03-0.912D-03 0.400D-02-0.781D-02-0.742D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.108D-03-0.176D-03-0.912D-03 0.400D-02-0.781D-02-0.742D-01 + Coeff: 0.108D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=7.42D-07 MaxDP=5.86D-06 DE=-2.31D-08 OVMax= 7.38D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -75.3898114897128 Delta-E= -0.000000000161 Rises=F Damp=F + DIIS: error= 3.54D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -75.3898114897128 IErMin= 8 ErrMin= 3.54D-07 + ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 1.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.617D-06 0.215D-05 0.895D-05-0.382D-03 0.668D-02-0.935D-02 + Coeff-Com: -0.172D+00 0.118D+01 + Coeff: -0.617D-06 0.215D-05 0.895D-05-0.382D-03 0.668D-02-0.935D-02 + Coeff: -0.172D+00 0.118D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=9.73D-08 MaxDP=7.91D-07 DE=-1.61D-10 OVMax= 8.35D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -75.3898114897148 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.82D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -75.3898114897148 IErMin= 9 ErrMin= 2.82D-08 + ErrMax= 2.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-15 BMatP= 1.50D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-05 0.233D-05 0.797D-05 0.217D-04-0.925D-03 0.235D-02 + Coeff-Com: 0.125D-01-0.166D+00 0.115D+01 + Coeff: -0.147D-05 0.233D-05 0.797D-05 0.217D-04-0.925D-03 0.235D-02 + Coeff: 0.125D-01-0.166D+00 0.115D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.05D-08 MaxDP=7.45D-08 DE=-2.02D-12 OVMax= 9.28D-08 + + Cycle 10 Pass 1 IDiag 1: + E= -75.3898114897148 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.70D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -75.3898114897148 IErMin=10 ErrMin= 5.70D-09 + ErrMax= 5.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-16 BMatP= 8.92D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.276D-06 0.485D-06 0.154D-05-0.698D-05 0.358D-04-0.673D-05 + Coeff-Com: -0.144D-02 0.154D-01-0.169D+00 0.115D+01 + Coeff: -0.276D-06 0.485D-06 0.154D-05-0.698D-05 0.358D-04-0.673D-05 + Coeff: -0.144D-02 0.154D-01-0.169D+00 0.115D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.19D-09 MaxDP=1.51D-08 DE=-1.42D-14 OVMax= 1.19D-08 + + SCF Done: E(ROHF) = -75.3898114897 A.U. after 10 cycles + NFock= 10 Conv=0.12D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.536179880550D+01 PE=-1.880515457648D+02 EE= 3.296300973892D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.49D-05 + Largest core mixing into a valence orbital is 1.50D-05 + Largest valence mixing into a core orbital is 7.37D-05 + Largest core mixing into a valence orbital is 3.01D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 18 NOA= 4 NOB= 3 NVA= 14 NVB= 15 + Singles contribution to E2= -0.2699170568D-02 + Leave Link 801 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33384142 + LASXX= 2427 LTotXX= 2427 LenRXX= 2427 + LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120 + NonZer= 16848 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 738443 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33384142 + LASXX= 1930 LTotXX= 1930 LenRXX= 11340 + LTotAB= 1533 MaxLAS= 11340 LenRXY= 1533 + NonZer= 12636 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 733769 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5762176369D-02 E2= -0.2468885669D-01 + alpha-beta T2 = 0.2717165384D-01 E2= -0.1140810223D+00 + beta-beta T2 = 0.2776353104D-02 E2= -0.1165065186D-01 + ANorm= 0.1018114303D+01 + E2 = -0.1531197015D+00 EUMP2 = -0.75542931191178D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.75389811490D+02 E(PMP2)= -0.75542931191D+02 + Leave Link 804 at Tue Mar 26 00:03:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.14126297D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0587478D-02 conv= 1.00D-05. + RLE energy= -0.1515456153 + E3= -0.12528380D-01 EROMP3= -0.75555459571D+02 + E4(SDQ)= -0.15287902D-02 ROMP4(SDQ)= -0.75556988361D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15152849 E(Corr)= -75.541339984 + NORM(A)= 0.10176992D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0397244D-01 conv= 1.00D-05. + RLE energy= -0.1529137069 + DE(Corr)= -0.16387100 E(CORR)= -75.553682485 Delta=-1.23D-02 + NORM(A)= 0.10180209D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.6072685D-02 conv= 1.00D-05. + RLE energy= -0.1588688352 + DE(Corr)= -0.16416267 E(CORR)= -75.553974159 Delta=-2.92D-04 + NORM(A)= 0.10196770D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.8858423D-02 conv= 1.00D-05. + RLE energy= -0.1744473331 + DE(Corr)= -0.16555096 E(CORR)= -75.555362448 Delta=-1.39D-03 + NORM(A)= 0.10255013D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.3431262D-02 conv= 1.00D-05. + RLE energy= -0.1656621689 + DE(Corr)= -0.16930881 E(CORR)= -75.559120295 Delta=-3.76D-03 + NORM(A)= 0.10220351D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3653515D-02 conv= 1.00D-05. + RLE energy= -0.1677463396 + DE(Corr)= -0.16723154 E(CORR)= -75.557043027 Delta= 2.08D-03 + NORM(A)= 0.10228376D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.6428113D-04 conv= 1.00D-05. + RLE energy= -0.1677339128 + DE(Corr)= -0.16773913 E(CORR)= -75.557550623 Delta=-5.08D-04 + NORM(A)= 0.10228297D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6415238D-04 conv= 1.00D-05. + RLE energy= -0.1677340128 + DE(Corr)= -0.16773338 E(CORR)= -75.557544868 Delta= 5.76D-06 + NORM(A)= 0.10228301D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.3654785D-05 conv= 1.00D-05. + RLE energy= -0.1677338441 + DE(Corr)= -0.16773401 E(CORR)= -75.557545501 Delta=-6.33D-07 + NORM(A)= 0.10228300D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2072369D-05 conv= 1.00D-05. + RLE energy= -0.1677337849 + DE(Corr)= -0.16773375 E(CORR)= -75.557545243 Delta= 2.58D-07 + NORM(A)= 0.10228300D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.5511660D-06 conv= 1.00D-05. + RLE energy= -0.1677337530 + DE(Corr)= -0.16773380 E(CORR)= -75.557545287 Delta=-4.34D-08 + NORM(A)= 0.10228300D+01 + CI/CC converged in 11 iterations to DelEn=-4.34D-08 Conv= 1.00D-07 ErrA1= 3.55D-06 Conv= 1.00D-05 + Largest amplitude= 5.29D-02 + Time for triples= 1.52 seconds. + T4(CCSD)= -0.18086788D-02 + T5(CCSD)= 0.38020154D-04 + CCSD(T)= -0.75559315945D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:04:01 2019, MaxMem= 33554432 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (SG) (PI) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + Unable to determine electronic state: partially filled degenerate orbitals. + Alpha occ. eigenvalues -- -20.62494 -1.36363 -0.66459 -0.62975 -0.54182 + Alpha virt. eigenvalues -- 0.18434 0.78388 1.10420 1.15112 1.16606 + Alpha virt. eigenvalues -- 1.51108 1.53137 1.64154 2.36639 2.87863 + Alpha virt. eigenvalues -- 2.87865 3.20529 3.26409 3.97112 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.62494 -1.36363 -0.66459 -0.62975 -0.54182 + 1 1 O 1S 0.99725 -0.21491 -0.06899 0.00000 0.00000 + 2 2S 0.01459 0.46581 0.14728 0.00000 0.00000 + 3 3S -0.00306 0.46097 0.32676 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.65057 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.67774 + 6 4PZ -0.00150 -0.08301 0.52379 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.48728 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.45954 + 9 5PZ 0.00050 -0.00257 0.29894 0.00000 0.00000 + 10 6D 0 0.00026 0.00662 -0.02198 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01529 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01622 + 13 6D+2 0.00028 0.00133 -0.00009 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00025 0.21358 -0.37684 0.00000 0.00000 + 16 2S 0.00074 0.01391 -0.07333 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.03251 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.02663 + 19 3PZ -0.00076 0.04410 -0.04021 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.18434 0.78388 1.10420 1.15112 1.16606 + 1 1 O 1S 0.06906 0.03205 0.00000 0.04868 0.00000 + 2 2S -0.06541 -0.12979 0.00000 -0.23851 0.00000 + 3 3S -0.80695 0.12469 0.00000 -0.46089 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.95463 + 5 4PY 0.00000 0.00000 -0.93568 0.00000 0.00000 + 6 4PZ 0.23538 0.36979 0.00000 -0.71213 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 1.02021 + 8 5PY 0.00000 0.00000 1.03780 0.00000 0.00000 + 9 5PZ 0.44800 0.23772 0.00000 1.51850 0.00000 + 10 6D 0 -0.01485 0.11336 0.00000 0.00104 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005 + 12 6D-1 0.00000 0.00000 0.00005 0.00000 0.00000 + 13 6D+2 0.00188 0.00213 0.00000 0.00275 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.07468 1.27643 0.00000 0.77800 0.00000 + 16 2S 1.40899 -0.87554 0.00000 0.29372 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.05088 + 18 3PY 0.00000 0.00000 0.04292 0.00000 0.00000 + 19 3PZ 0.02769 -0.28922 0.00000 0.36106 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 1.51108 1.53137 1.64154 2.36639 2.87863 + 1 1 O 1S 0.00000 0.00000 0.03595 0.03789 -0.00151 + 2 2S 0.00000 0.00000 -1.66468 -0.46439 0.00475 + 3 3S 0.00000 0.00000 2.46002 -0.53332 0.03208 + 4 4PX 0.00000 0.02937 0.00000 0.00000 0.00000 + 5 4PY 0.02392 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.01247 0.75375 -0.01619 + 7 5PX 0.00000 -0.45912 0.00000 0.00000 0.00000 + 8 5PY -0.44843 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.72151 0.11519 -0.02161 + 10 6D 0 0.00000 0.00000 -0.05170 0.15648 0.01498 + 11 6D+1 0.00000 -0.14865 0.00000 0.00000 0.00000 + 12 6D-1 -0.15052 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00033 0.01527 0.99978 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.57640 0.47641 -0.03452 + 16 2S 0.00000 0.00000 -0.74840 0.30120 -0.01073 + 17 3PX 0.00000 1.01604 0.00000 0.00000 0.00000 + 18 3PY 1.01562 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 -0.34009 1.27234 -0.03521 + 16 17 18 19 + V V V V + Eigenvalues -- 2.87865 3.20529 3.26409 3.97112 + 1 1 O 1S 0.00000 0.00000 0.00000 0.04328 + 2 2S 0.00000 0.00000 0.00000 0.15928 + 3 3S 0.00000 0.00000 0.00000 -1.50560 + 4 4PX 0.00000 0.00000 0.01690 0.00000 + 5 4PY 0.00000 0.01727 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.39469 + 7 5PX 0.00000 0.00000 -0.20597 0.00000 + 8 5PY 0.00000 -0.20541 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 1.00297 + 10 6D 0 0.00000 0.00000 0.00000 -1.25213 + 11 6D+1 0.00000 0.00000 1.04924 0.00000 + 12 6D-1 0.00000 1.04896 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.01407 + 14 6D-2 1.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 1.54448 + 16 2S 0.00000 0.00000 0.00000 0.30283 + 17 3PX 0.00000 0.00000 0.52806 0.00000 + 18 3PY 0.00000 0.52989 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 1.07807 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04545 + 2 2S -0.09572 0.23888 + 3 3S -0.12466 0.26281 0.31928 + 4 4PX 0.00000 0.00000 0.00000 0.42324 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.45933 + 6 4PZ -0.01979 0.03845 0.13289 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31701 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31145 + 9 5PZ -0.01957 0.04284 0.09650 0.00000 0.00000 + 10 6D 0 0.00035 -0.00015 -0.00413 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00995 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01099 + 13 6D+2 0.00000 0.00061 0.00058 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02015 0.04398 -0.02468 0.00000 0.00000 + 16 2S 0.00280 -0.00431 -0.01755 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.02115 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.01805 + 19 3PZ -0.00746 0.01461 0.00719 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.28125 + 7 5PX 0.00000 0.23744 + 8 5PY 0.00000 0.00000 0.21118 + 9 5PZ 0.15680 0.00000 0.00000 0.08937 + 10 6D 0 -0.01206 0.00000 0.00000 -0.00659 0.00053 + 11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00746 0.00000 0.00000 + 13 6D+2 -0.00016 0.00000 0.00000 -0.00003 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.21511 0.00000 0.00000 -0.11320 0.00970 + 16 2S -0.03957 0.00000 0.00000 -0.02196 0.00170 + 17 3PX 0.00000 0.01584 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01224 0.00000 0.00000 + 19 3PZ -0.02472 0.00000 0.00000 -0.01213 0.00118 + 11 12 13 14 15 + 11 6D+1 0.00023 + 12 6D-1 0.00000 0.00026 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00032 0.00000 0.18762 + 16 2S 0.00000 0.00000 0.00003 0.00000 0.03061 + 17 3PX -0.00050 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00043 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00006 0.00000 0.02457 + 16 17 18 19 + 16 2S 0.00557 + 17 3PX 0.00000 0.00106 + 18 3PY 0.00000 0.00000 0.00071 + 19 3PZ 0.00356 0.00000 0.00000 0.00356 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04545 + 2 2S -0.09572 0.23888 + 3 3S -0.12466 0.26281 0.31928 + 4 4PX 0.00000 0.00000 0.00000 0.42324 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.01979 0.03845 0.13289 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31701 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.01957 0.04284 0.09650 0.00000 0.00000 + 10 6D 0 0.00035 -0.00015 -0.00413 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00995 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00061 0.00058 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02015 0.04398 -0.02468 0.00000 0.00000 + 16 2S 0.00280 -0.00431 -0.01755 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.02115 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00746 0.01461 0.00719 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.28125 + 7 5PX 0.00000 0.23744 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.15680 0.00000 0.00000 0.08937 + 10 6D 0 -0.01206 0.00000 0.00000 -0.00659 0.00053 + 11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 -0.00016 0.00000 0.00000 -0.00003 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.21511 0.00000 0.00000 -0.11320 0.00970 + 16 2S -0.03957 0.00000 0.00000 -0.02196 0.00170 + 17 3PX 0.00000 0.01584 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.02472 0.00000 0.00000 -0.01213 0.00118 + 11 12 13 14 15 + 11 6D+1 0.00023 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00032 0.00000 0.18762 + 16 2S 0.00000 0.00000 0.00003 0.00000 0.03061 + 17 3PX -0.00050 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00006 0.00000 0.02457 + 16 17 18 19 + 16 2S 0.00557 + 17 3PX 0.00000 0.00106 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00356 0.00000 0.00000 0.00356 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09089 + 2 2S -0.04311 0.47777 + 3 3S -0.04583 0.41640 0.63855 + 4 4PX 0.00000 0.00000 0.00000 0.84647 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.45933 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31782 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.15612 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00190 0.02520 -0.02395 0.00000 0.00000 + 16 2S 0.00036 -0.00302 -0.02249 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00782 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00334 + 19 3PZ -0.00146 0.01277 0.00559 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.56250 + 7 5PX 0.00000 0.47489 + 8 5PY 0.00000 0.00000 0.21118 + 9 5PZ 0.15719 0.00000 0.00000 0.17875 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00105 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.11770 0.00000 0.00000 0.14034 0.00439 + 16 2S 0.00844 0.00000 0.00000 0.01735 0.00008 + 17 3PX 0.00000 0.01209 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00467 0.00000 0.00000 + 19 3PZ 0.01875 0.00000 0.00000 0.00332 0.00044 + 11 12 13 14 15 + 11 6D+1 0.00047 + 12 6D-1 0.00000 0.00026 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37524 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.04192 + 17 3PX 0.00030 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.01114 + 17 3PX 0.00000 0.00211 + 18 3PY 0.00000 0.00000 0.00071 + 19 3PZ 0.00000 0.00000 0.00000 0.00712 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99895 0.99947 0.99947 0.00000 + 2 2S 0.88600 0.44300 0.44300 0.00000 + 3 3S 0.96827 0.48413 0.48413 0.00000 + 4 4PX 1.17211 0.58605 0.58605 0.00000 + 5 4PY 0.61878 0.61878 0.00000 0.61878 + 6 4PZ 0.86460 0.43230 0.43230 0.00000 + 7 5PX 0.80479 0.40240 0.40240 0.00000 + 8 5PY 0.37197 0.37197 0.00000 0.37197 + 9 5PZ 0.49695 0.24847 0.24847 0.00000 + 10 6D 0 0.00597 0.00298 0.00298 0.00000 + 11 6D+1 0.00077 0.00039 0.00039 0.00000 + 12 6D-1 0.00040 0.00040 0.00000 0.00040 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.67894 0.33947 0.33947 0.00000 + 16 2S 0.05379 0.02689 0.02689 0.00000 + 17 3PX 0.02233 0.01116 0.01116 0.00000 + 18 3PY 0.00885 0.00885 0.00000 0.00885 + 19 3PZ 0.04654 0.02327 0.02327 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.859291 0.330267 + 2 H 0.330267 0.480176 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.983012 0.008140 + 2 H 0.008140 0.000709 + Mulliken charges and spin densities: + 1 2 + 1 O -0.189558 0.991151 + 2 H 0.189558 0.008849 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + Electronic spatial extent (au): = 14.8317 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.8105 Tot= 1.8105 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.3511 YY= -5.1953 ZZ= -4.3346 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.0574 YY= 0.0984 ZZ= 0.9590 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0306 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2634 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1613 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.4148 YYYY= -3.1613 ZZZZ= -4.5053 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.2627 XXZZ= -1.7749 YYZZ= -1.5451 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.336925730687D+00 E-N=-1.880515457394D+02 KE= 7.536179880550D+01 + Symmetry A1 KE= 6.813372468962D+01 + Symmetry A2 KE= 4.621591781176D-37 + Symmetry B1 KE= 4.733221253568D+00 + Symmetry B2 KE= 2.494852862319D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.624945 29.213162 + 2 O -1.363625 2.775875 + 3 O -0.664585 2.077825 + 4 O -0.629747 2.366611 + 5 O -0.541819 2.494853 + 6 V 0.184338 0.789868 + 7 V 0.783882 2.215136 + 8 V 1.104200 3.459063 + 9 V 1.151123 2.820798 + 10 V 1.166060 3.588628 + 11 V 1.511076 2.018399 + 12 V 1.531372 2.016075 + 13 V 1.641543 3.782153 + 14 V 2.366387 4.264500 + 15 V 2.878634 4.147923 + 16 V 2.878649 4.147500 + 17 V 3.205288 4.439506 + 18 V 3.264086 4.440508 + 19 V 3.971124 5.562593 + Total kinetic energy from orbitals= 7.785665166782D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.847184 3.689331 -1.842147 + 2 Atom -0.117396 -0.031824 0.149220 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.8472 133.661 47.694 44.585 1.0000 0.0000 0.0000 + 1 O(17) Bbb -1.8421 133.296 47.563 44.463 0.0000 0.0000 1.0000 + Bcc 3.6893 -266.957 -95.257 -89.047 0.0000 1.0000 0.0000 + + Baa -0.1174 -62.637 -22.350 -20.893 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0318 -16.980 -6.059 -5.664 0.0000 1.0000 0.0000 + Bcc 0.1492 79.617 28.409 26.557 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:04:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1O1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\O\H,1,0.97613331\\V + ersion=ES64L-G09RevD.01\HF=-75.3898115\MP2=-75.5429312\MP3=-75.5554596 + \PUHF=-75.3898115\PMP2-0=-75.5429312\MP4SDQ=-75.5569884\CCSD=-75.55754 + 53\CCSD(T)=-75.5593159\RMSD=1.195e-09\PG=C*V [C*(H1O1)]\\@ + + + WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A + WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING + CONFUSION, INEFFICIENCY, AND DEMORALIZATION. + -- PETRONIUS ARBITER, 210 B.C. + Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:04:01 2019. diff --git a/G09/Molecules/VDZ/OH.xyz b/G09/Molecules/VDZ/OH.xyz new file mode 100644 index 0000000..76ec52a --- /dev/null +++ b/G09/Molecules/VDZ/OH.xyz @@ -0,0 +1,5 @@ +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/G09/Molecules/VDZ/P2.inp b/G09/Molecules/VDZ/P2.inp new file mode 100644 index 0000000..37cee7a --- /dev/null +++ b/G09/Molecules/VDZ/P2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/G09/Molecules/VDZ/P2.out b/G09/Molecules/VDZ/P2.out new file mode 100644 index 0000000..964713d --- /dev/null +++ b/G09/Molecules/VDZ/P2.out @@ -0,0 +1,1612 @@ + Entering Gaussian System, Link 0=g09 + Input=P2.inp + Output=P2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40006.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40007. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:04:01 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + P 1 PP + Variables: + PP 1.89532 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 31 31 + AtmWgt= 30.9737634 30.9737634 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 1.1316000 1.1316000 + AtZNuc= 15.0000000 15.0000000 + Leave Link 101 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 15 0 0.000000 0.000000 1.895316 + --------------------------------------------------------------------- + Stoichiometry P2 + Framework group D*H[C*(P.P)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.947658 + 2 15 0 0.000000 0.000000 -0.947658 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665 + Leave Link 202 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.790814276611 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.790814276611 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.790814276611 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.790814276611 + 0.3730000000D+00 0.1000000000D+01 + Atom P2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.790814276611 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.790814276611 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.790814276611 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.790814276611 + 0.1232000000D+00 0.1000000000D+01 + Atom P2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.790814276611 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.790814276611 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.790814276611 + 0.1186000000D+00 0.1000000000D+01 + Atom P2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.790814276611 + 0.3730000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 15 alpha electrons 15 beta electrons + nuclear repulsion energy 62.8205847303 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 1.67D-02 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -680.770964461928 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (DLTG) + (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) + (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1112496. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -681.431905902798 + DIIS: error= 4.16D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -681.431905902798 IErMin= 1 ErrMin= 4.16D-02 + ErrMax= 4.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-02 BMatP= 5.87D-02 + IDIUse=3 WtCom= 5.84D-01 WtEn= 4.16D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.393 Goal= None Shift= 0.000 + GapD= 0.393 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.58D-03 MaxDP=4.47D-02 OVMax= 6.29D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -681.448575227424 Delta-E= -0.016669324626 Rises=F Damp=T + DIIS: error= 2.16D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -681.448575227424 IErMin= 2 ErrMin= 2.16D-02 + ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 5.87D-02 + IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 + Coeff-Com: -0.100D+01 0.200D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.784D+00 0.178D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.92D-03 MaxDP=1.93D-02 DE=-1.67D-02 OVMax= 1.66D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -681.465575417768 Delta-E= -0.017000190344 Rises=F Damp=F + DIIS: error= 1.37D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -681.465575417768 IErMin= 3 ErrMin= 1.37D-03 + ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-05 BMatP= 1.53D-02 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 + Coeff-Com: -0.441D-01 0.661D-01 0.978D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.435D-01 0.652D-01 0.978D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=4.15D-04 MaxDP=4.02D-03 DE=-1.70D-02 OVMax= 5.09D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -681.465683863687 Delta-E= -0.000108445918 Rises=F Damp=F + DIIS: error= 4.08D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -681.465683863687 IErMin= 4 ErrMin= 4.08D-04 + ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 4.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 + Coeff-Com: 0.546D-01-0.104D+00-0.330D+00 0.138D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.544D-01-0.104D+00-0.328D+00 0.138D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=1.93D-04 MaxDP=2.32D-03 DE=-1.08D-04 OVMax= 1.92D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -681.465696673068 Delta-E= -0.000012809381 Rises=F Damp=F + DIIS: error= 4.21D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -681.465696673068 IErMin= 5 ErrMin= 4.21D-05 + ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.542D-02 0.108D-01 0.208D-01-0.144D+00 0.112D+01 + Coeff: -0.542D-02 0.108D-01 0.208D-01-0.144D+00 0.112D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=9.32D-06 MaxDP=5.61D-05 DE=-1.28D-05 OVMax= 7.06D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -681.465696766019 Delta-E= -0.000000092951 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -681.465696766019 IErMin= 6 ErrMin= 1.11D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.683D-03-0.154D-02 0.188D-02 0.156D-01-0.434D+00 0.142D+01 + Coeff: 0.683D-03-0.154D-02 0.188D-02 0.156D-01-0.434D+00 0.142D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=3.06D-06 MaxDP=2.08D-05 DE=-9.30D-08 OVMax= 1.23D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -681.465696773403 Delta-E= -0.000000007384 Rises=F Damp=F + DIIS: error= 7.68D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -681.465696773403 IErMin= 7 ErrMin= 7.68D-07 + ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 2.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-04 0.599D-04-0.609D-03 0.335D-03 0.350D-01-0.185D+00 + Coeff-Com: 0.115D+01 + Coeff: -0.175D-04 0.599D-04-0.609D-03 0.335D-03 0.350D-01-0.185D+00 + Coeff: 0.115D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=3.84D-07 MaxDP=3.89D-06 DE=-7.38D-09 OVMax= 2.26D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -681.465696773448 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 6.44D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -681.465696773448 IErMin= 8 ErrMin= 6.44D-08 + ErrMax= 6.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-14 BMatP= 1.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-05-0.957D-05 0.586D-04-0.791D-04-0.203D-02 0.165D-01 + Coeff-Com: -0.170D+00 0.116D+01 + Coeff: 0.371D-05-0.957D-05 0.586D-04-0.791D-04-0.203D-02 0.165D-01 + Coeff: -0.170D+00 0.116D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=4.66D-08 MaxDP=6.13D-07 DE=-4.46D-11 OVMax= 8.35D-08 + + Cycle 9 Pass 1 IDiag 1: + E= -681.465696773447 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.52D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -681.465696773448 IErMin= 9 ErrMin= 4.52D-09 + ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-16 BMatP= 8.71D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-06-0.305D-06-0.199D-05 0.109D-04-0.562D-04-0.559D-03 + Coeff-Com: 0.121D-01-0.138D+00 0.113D+01 + Coeff: 0.209D-06-0.305D-06-0.199D-05 0.109D-04-0.562D-04-0.559D-03 + Coeff: 0.121D-01-0.138D+00 0.113D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.15D-09 MaxDP=2.80D-08 DE= 3.41D-13 OVMax= 1.74D-09 + + SCF Done: E(ROHF) = -681.465696773 A.U. after 9 cycles + NFock= 9 Conv=0.21D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.813544649006D+02 PE=-1.749737458945D+03 EE= 3.240967125407D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:04:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.88D-04 + Largest core mixing into a valence orbital is 2.68D-04 + Largest valence mixing into a core orbital is 3.88D-04 + Largest core mixing into a valence orbital is 2.68D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 15 NBE= 15 NFC= 10 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.4168975450D-17 + Leave Link 801 at Tue Mar 26 00:04:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33342215 + LASXX= 4769 LTotXX= 4769 LenRXX= 10489 + LTotAB= 5720 MaxLAS= 55510 LenRXY= 0 + NonZer= 15258 LenScr= 720896 LnRSAI= 55510 + LnScr1= 720896 LExtra= 0 Total= 1507791 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33342215 + LASXX= 4769 LTotXX= 4769 LenRXX= 8489 + LTotAB= 3720 MaxLAS= 55510 LenRXY= 0 + NonZer= 13258 LenScr= 720896 LnRSAI= 55510 + LnScr1= 720896 LExtra= 0 Total= 1505791 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1949229685D-01 E2= -0.2907005363D-01 + alpha-beta T2 = 0.1100534522D+00 E2= -0.1683586525D+00 + beta-beta T2 = 0.1949229685D-01 E2= -0.2907005363D-01 + ANorm= 0.1071931922D+01 + E2 = -0.2264987597D+00 EUMP2 = -0.68169219553318D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.68146569677D+03 E(PMP2)= -0.68169219553D+03 + Leave Link 804 at Tue Mar 26 00:04:03 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.23802302D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1178027D-01 conv= 1.00D-05. + RLE energy= -0.2174560351 + E3= -0.14383543D-01 EROMP3= -0.68170657908D+03 + E4(SDQ)= -0.32821725D-02 ROMP4(SDQ)= -0.68170986125D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.21708000 E(Corr)= -681.68277677 + NORM(A)= 0.10654460D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.3940250D-01 conv= 1.00D-05. + RLE energy= -0.2222512770 + DE(Corr)= -0.23148307 E(CORR)= -681.69717985 Delta=-1.44D-02 + NORM(A)= 0.10679656D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2525214D-01 conv= 1.00D-05. + RLE energy= -0.2311664731 + DE(Corr)= -0.23478150 E(CORR)= -681.70047827 Delta=-3.30D-03 + NORM(A)= 0.10747892D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.2590975D-01 conv= 1.00D-05. + RLE energy= -0.2438887548 + DE(Corr)= -0.23764646 E(CORR)= -681.70334324 Delta=-2.86D-03 + NORM(A)= 0.10886822D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6409075D-02 conv= 1.00D-05. + RLE energy= -0.2433395345 + DE(Corr)= -0.24417896 E(CORR)= -681.70987574 Delta=-6.53D-03 + NORM(A)= 0.10884438D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8743911D-02 conv= 1.00D-05. + RLE energy= -0.2442883540 + DE(Corr)= -0.24377423 E(CORR)= -681.70947100 Delta= 4.05D-04 + NORM(A)= 0.10897713D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2741020D-03 conv= 1.00D-05. + RLE energy= -0.2442910392 + DE(Corr)= -0.24429920 E(CORR)= -681.70999598 Delta=-5.25D-04 + NORM(A)= 0.10897768D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6998321D-04 conv= 1.00D-05. + RLE energy= -0.2442937626 + DE(Corr)= -0.24429365 E(CORR)= -681.70999042 Delta= 5.55D-06 + NORM(A)= 0.10897764D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2075827D-04 conv= 1.00D-05. + RLE energy= -0.2442929206 + DE(Corr)= -0.24429300 E(CORR)= -681.70998978 Delta= 6.46D-07 + NORM(A)= 0.10897758D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6656803D-05 conv= 1.00D-05. + RLE energy= -0.2442934369 + DE(Corr)= -0.24429319 E(CORR)= -681.70998996 Delta=-1.82D-07 + NORM(A)= 0.10897762D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.7210117D-06 conv= 1.00D-05. + RLE energy= -0.2442933107 + DE(Corr)= -0.24429332 E(CORR)= -681.70999010 Delta=-1.35D-07 + NORM(A)= 0.10897762D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8749830D-06 conv= 1.00D-05. + RLE energy= -0.2442933829 + DE(Corr)= -0.24429337 E(CORR)= -681.70999014 Delta=-4.50D-08 + NORM(A)= 0.10897763D+01 + CI/CC converged in 12 iterations to DelEn=-4.50D-08 Conv= 1.00D-07 ErrA1= 1.87D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 14 14 16 16 -0.130581D+00 + ABAB 15 15 17 17 -0.130581D+00 + Largest amplitude= 1.31D-01 + Time for triples= 7.72 seconds. + T4(CCSD)= -0.14692598D-01 + T5(CCSD)= 0.69566859D-03 + CCSD(T)= -0.68172398707D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:04:30 2019, MaxMem= 33554432 cpu: 12.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) + (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) + (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -79.97613 -79.97612 -7.51839 -7.51775 -5.41082 + Alpha occ. eigenvalues -- -5.40927 -5.40927 -5.40901 -5.40901 -5.40858 + Alpha occ. eigenvalues -- -0.90319 -0.60477 -0.40449 -0.36899 -0.36899 + Alpha virt. eigenvalues -- 0.02976 0.02976 0.22074 0.39096 0.49699 + Alpha virt. eigenvalues -- 0.49699 0.52671 0.58455 0.60062 0.60062 + Alpha virt. eigenvalues -- 0.64324 0.64324 0.65758 0.65758 0.76517 + Alpha virt. eigenvalues -- 0.76517 0.78999 0.98277 1.02702 1.02702 + Alpha virt. eigenvalues -- 1.42650 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -79.97613 -79.97612 -7.51839 -7.51775 -5.41082 + 1 1 P 1S 0.70786 0.70786 -0.19112 -0.19110 -0.00067 + 2 2S -0.00273 -0.00272 0.73096 0.73153 0.00262 + 3 3S 0.00045 0.00053 0.02220 0.02412 -0.00094 + 4 4S -0.00022 -0.00049 -0.00637 -0.01343 -0.00025 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 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0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.19653 + 32 8D 0 0.00000 0.00785 + 33 8D+1 0.00000 0.00000 0.01114 + 34 8D-1 0.00000 0.00000 0.00000 0.01114 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00007 1.00003 1.00003 0.00000 + 2 2S 2.00377 1.00189 1.00189 0.00000 + 3 3S 0.93884 0.46942 0.46942 0.00000 + 4 4S 0.87072 0.43536 0.43536 0.00000 + 5 5PX 1.99159 0.99580 0.99580 0.00000 + 6 5PY 1.99159 0.99580 0.99580 0.00000 + 7 5PZ 1.99405 0.99702 0.99702 0.00000 + 8 6PX 0.43778 0.21889 0.21889 0.00000 + 9 6PY 0.43778 0.21889 0.21889 0.00000 + 10 6PZ 0.71658 0.35829 0.35829 0.00000 + 11 7PX 0.53498 0.26749 0.26749 0.00000 + 12 7PY 0.53498 0.26749 0.26749 0.00000 + 13 7PZ 0.44492 0.22246 0.22246 0.00000 + 14 8D 0 0.03106 0.01553 0.01553 0.00000 + 15 8D+1 0.03565 0.01782 0.01782 0.00000 + 16 8D-1 0.03565 0.01782 0.01782 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 2.00007 1.00003 1.00003 0.00000 + 20 2S 2.00377 1.00189 1.00189 0.00000 + 21 3S 0.93884 0.46942 0.46942 0.00000 + 22 4S 0.87072 0.43536 0.43536 0.00000 + 23 5PX 1.99159 0.99580 0.99580 0.00000 + 24 5PY 1.99159 0.99580 0.99580 0.00000 + 25 5PZ 1.99405 0.99702 0.99702 0.00000 + 26 6PX 0.43778 0.21889 0.21889 0.00000 + 27 6PY 0.43778 0.21889 0.21889 0.00000 + 28 6PZ 0.71658 0.35829 0.35829 0.00000 + 29 7PX 0.53498 0.26749 0.26749 0.00000 + 30 7PY 0.53498 0.26749 0.26749 0.00000 + 31 7PZ 0.44492 0.22246 0.22246 0.00000 + 32 8D 0 0.03106 0.01553 0.01553 0.00000 + 33 8D+1 0.03565 0.01782 0.01782 0.00000 + 34 8D-1 0.03565 0.01782 0.01782 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 P 14.232535 0.767465 + 2 P 0.767465 14.232535 + Atomic-Atomic Spin Densities. + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Electronic spatial extent (au): = 154.4335 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.2020 YY= -26.2020 ZZ= -25.9081 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0979 YY= -0.0979 ZZ= 0.1959 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -39.6028 YYYY= -39.6028 ZZZZ= -186.5458 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.2009 XXZZ= -35.4640 YYZZ= -35.4640 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.282058473027D+01 E-N=-1.749737459052D+03 KE= 6.813544649006D+02 + Symmetry AG KE= 2.807756121486D+02 + Symmetry B1G KE= 4.138313606232D-35 + Symmetry B2G KE= 2.954986303182D+01 + Symmetry B3G KE= 2.954986303182D+01 + Symmetry AU KE= 2.581230648435D-34 + Symmetry B1U KE= 2.776494349100D+02 + Symmetry B2U KE= 3.191484588921D+01 + Symmetry B3U KE= 3.191484588921D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -79.976127 106.213138 + 2 (SGU)--O -79.976121 106.214269 + 3 (SGG)--O -7.518389 15.864371 + 4 (SGU)--O -7.517745 15.868110 + 5 (SGG)--O -5.410822 14.755769 + 6 (PIU)--O -5.409273 14.771619 + 7 (PIU)--O -5.409273 14.771619 + 8 (PIG)--O -5.409011 14.774932 + 9 (PIG)--O -5.409011 14.774932 + 10 (SGU)--O -5.408577 14.797239 + 11 (SGG)--O -0.903193 1.897601 + 12 (SGU)--O -0.604772 1.945099 + 13 (SGG)--O -0.404491 1.656927 + 14 (PIU)--O -0.368990 1.185804 + 15 (PIU)--O -0.368990 1.185804 + 16 (PIG)--V 0.029764 1.207277 + 17 (PIG)--V 0.029764 1.207277 + 18 (SGU)--V 0.220738 1.249638 + 19 (SGG)--V 0.390958 1.222769 + 20 (PIU)--V 0.496992 1.285774 + 21 (PIU)--V 0.496992 1.285774 + 22 (SGG)--V 0.526709 2.207073 + 23 (SGU)--V 0.584553 2.269162 + 24 (DLTG)--V 0.600615 1.230762 + 25 (DLTG)--V 0.600615 1.230762 + 26 (PIU)--V 0.643244 2.324080 + 27 (PIU)--V 0.643244 2.324080 + 28 (PIG)--V 0.657581 2.649913 + 29 (PIG)--V 0.657581 2.649913 + 30 (DLTU)--V 0.765170 1.395276 + 31 (DLTU)--V 0.765170 1.395276 + 32 (SGU)--V 0.789992 2.497393 + 33 (SGG)--V 0.982771 2.171115 + 34 (PIG)--V 1.027016 1.727854 + 35 (PIG)--V 1.027016 1.727854 + 36 (SGU)--V 1.426502 3.522154 + Total kinetic energy from orbitals= 6.813544649006D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:04:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\P2\LOOS\26-Mar-2019\0\\# + p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\P\P,1,1.8953162\\Version + =ES64L-G09RevD.01\State=1-SGG\HF=-681.4656968\MP2=-681.6921955\MP3=-68 + 1.7065791\PUHF=-681.4656968\PMP2-0=-681.6921955\MP4SDQ=-681.7098612\CC + SD=-681.7099901\CCSD(T)=-681.7239871\RMSD=2.149e-09\PG=D*H [C*(P1.P1)] + \\@ + + + THE LENGTH OF A MEETING IS PROPORTIONAL TO THE + SQUARE OF THE PARTICIPANTS. + Job cpu time: 0 days 0 hours 0 minutes 14.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:04:30 2019. diff --git a/G09/Molecules/VDZ/P2.xyz b/G09/Molecules/VDZ/P2.xyz new file mode 100644 index 0000000..c26204e --- /dev/null +++ b/G09/Molecules/VDZ/P2.xyz @@ -0,0 +1,5 @@ +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/G09/Molecules/VDZ/PH2.inp b/G09/Molecules/VDZ/PH2.inp new file mode 100644 index 0000000..29a4f0a --- /dev/null +++ b/G09/Molecules/VDZ/PH2.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/G09/Molecules/VDZ/PH2.out b/G09/Molecules/VDZ/PH2.out new file mode 100644 index 0000000..9a65a5e --- /dev/null +++ b/G09/Molecules/VDZ/PH2.out @@ -0,0 +1,1270 @@ + Entering Gaussian System, Link 0=g09 + Input=PH2.inp + Output=PH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40008.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40009. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:04:30 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + P + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.42692 + A 45.79312 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 31 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 + NucSpn= 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:04:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.022856 0.000000 0.994923 + 3 1 0 -1.022856 0.000000 0.994923 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 P 0.000000 + 2 H 1.426922 0.000000 + 3 H 1.426922 2.045712 0.000000 + Stoichiometry H2P(2) + Framework group C2V[C2(P),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.117050 + 2 1 0 0.000000 1.022856 -0.877873 + 3 1 0 0.000000 -1.022856 -0.877873 + --------------------------------------------------------------------- + Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356 + Leave Link 202 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.221191969699 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.221191969699 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.221191969699 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.221191969699 + 0.3730000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 1.932917291972 -1.658939772743 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 1.932917291972 -1.658939772743 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 1.932917291972 -1.658939772743 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -1.932917291972 -1.658939772743 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -1.932917291972 -1.658939772743 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -1.932917291972 -1.658939772743 + 0.7270000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 13 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 11.3842458882 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 4.46D-02 NBF= 13 2 5 8 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 + Leave Link 302 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -341.528236292299 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (B2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (B1) (B2) + (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=952004. + IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 + LenX= 33485906 LenY= 33484624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -341.854033551783 + DIIS: error= 3.18D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -341.854033551783 IErMin= 1 ErrMin= 3.18D-02 + ErrMax= 3.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-02 BMatP= 2.93D-02 + IDIUse=3 WtCom= 6.82D-01 WtEn= 3.18D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.281 Goal= None Shift= 0.000 + GapD= 0.281 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.73D-03 MaxDP=4.05D-02 OVMax= 2.77D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -341.860371164160 Delta-E= -0.006337612377 Rises=F Damp=T + DIIS: error= 1.62D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -341.860371164160 IErMin= 2 ErrMin= 1.62D-02 + ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-03 BMatP= 2.93D-02 + IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01 + Coeff-Com: -0.105D+01 0.205D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.880D+00 0.188D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=2.13D-03 MaxDP=2.28D-02 DE=-6.34D-03 OVMax= 1.08D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -341.867415434549 Delta-E= -0.007044270389 Rises=F Damp=F + DIIS: error= 1.95D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -341.867415434549 IErMin= 3 ErrMin= 1.95D-03 + ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 7.84D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 + Coeff-Com: -0.212D+00 0.391D+00 0.821D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.208D+00 0.383D+00 0.824D+00 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=2.44D-04 MaxDP=2.33D-03 DE=-7.04D-03 OVMax= 1.75D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -341.867476962943 Delta-E= -0.000061528394 Rises=F Damp=F + DIIS: error= 5.40D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -341.867476962943 IErMin= 4 ErrMin= 5.40D-04 + ErrMax= 5.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 4.20D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03 + Coeff-Com: 0.349D-01-0.665D-01-0.368D+00 0.140D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.347D-01-0.661D-01-0.366D+00 0.140D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=1.19D-04 MaxDP=1.07D-03 DE=-6.15D-05 OVMax= 1.50D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -341.867485042651 Delta-E= -0.000008079708 Rises=F Damp=F + DIIS: error= 5.16D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -341.867485042651 IErMin= 5 ErrMin= 5.16D-05 + ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 3.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.551D-03 0.156D-02 0.335D-01-0.158D+00 0.112D+01 + Coeff: -0.551D-03 0.156D-02 0.335D-01-0.158D+00 0.112D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=1.43D-05 MaxDP=9.34D-05 DE=-8.08D-06 OVMax= 2.34D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -341.867485173636 Delta-E= -0.000000130985 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -341.867485173636 IErMin= 6 ErrMin= 1.02D-05 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 4.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-03-0.347D-03-0.586D-03-0.946D-03-0.170D+00 0.117D+01 + Coeff: 0.117D-03-0.347D-03-0.586D-03-0.946D-03-0.170D+00 0.117D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=4.11D-06 MaxDP=2.82D-05 DE=-1.31D-07 OVMax= 5.88D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -341.867485181249 Delta-E= -0.000000007613 Rises=F Damp=F + DIIS: error= 2.27D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -341.867485181249 IErMin= 7 ErrMin= 2.27D-06 + ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-11 BMatP= 2.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.194D-03-0.108D-02 0.608D-02-0.158D-02-0.224D+00 + Coeff-Com: 0.122D+01 + Coeff: 0.113D-03-0.194D-03-0.108D-02 0.608D-02-0.158D-02-0.224D+00 + Coeff: 0.122D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=8.45D-07 MaxDP=5.46D-06 DE=-7.61D-09 OVMax= 1.20D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -341.867485181548 Delta-E= -0.000000000299 Rises=F Damp=F + DIIS: error= 2.80D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -341.867485181548 IErMin= 8 ErrMin= 2.80D-07 + ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 9.27D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.342D-04-0.655D-04 0.419D-04 0.332D-03 0.522D-02-0.529D-01 + Coeff-Com: 0.380D-01 0.101D+01 + Coeff: 0.342D-04-0.655D-04 0.419D-04 0.332D-03 0.522D-02-0.529D-01 + Coeff: 0.380D-01 0.101D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=1.68D-07 MaxDP=1.79D-06 DE=-2.99D-10 OVMax= 1.62D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -341.867485181557 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -341.867485181557 IErMin= 9 ErrMin= 1.25D-07 + ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 3.33D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.432D-05-0.937D-05 0.379D-04-0.171D-03-0.100D-02 0.178D-01 + Coeff-Com: -0.545D-01-0.142D+00 0.118D+01 + Coeff: 0.432D-05-0.937D-05 0.379D-04-0.171D-03-0.100D-02 0.178D-01 + Coeff: -0.545D-01-0.142D+00 0.118D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=3.97D-08 MaxDP=3.86D-07 DE=-8.64D-12 OVMax= 3.68D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -341.867485181558 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.18D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -341.867485181558 IErMin=10 ErrMin= 1.18D-08 + ErrMax= 1.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-15 BMatP= 1.54D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.845D-06 0.183D-05-0.139D-04 0.686D-04 0.148D-03-0.462D-02 + Coeff-Com: 0.164D-01 0.284D-01-0.399D+00 0.136D+01 + Coeff: -0.845D-06 0.183D-05-0.139D-04 0.686D-04 0.148D-03-0.462D-02 + Coeff: 0.164D-01 0.284D-01-0.399D+00 0.136D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=8.31D-09 MaxDP=7.36D-08 DE=-7.39D-13 OVMax= 8.34D-08 + + SCF Done: E(ROHF) = -341.867485182 A.U. after 10 cycles + NFock= 10 Conv=0.83D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.418022874700D+02 PE=-8.371701757003D+02 EE= 1.421161571606D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.44D-04 + Largest core mixing into a valence orbital is 1.56D-04 + Largest valence mixing into a core orbital is 3.69D-04 + Largest core mixing into a valence orbital is 1.64D-04 + Range of M.O.s used for correlation: 6 28 + NBasis= 28 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 23 NOA= 4 NOB= 3 NVA= 19 NVB= 20 + Singles contribution to E2= -0.2645291902D-02 + Leave Link 801 at Tue Mar 26 00:04:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33363294 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 31740 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 31740 + LnScr1= 720896 LExtra= 0 Total= 1485226 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33363294 + LASXX= 4256 LTotXX= 4256 LenRXX= 7792 + LTotAB= 3536 MaxLAS= 23805 LenRXY= 0 + NonZer= 12048 LenScr= 720896 LnRSAI= 23805 + LnScr1= 720896 LExtra= 0 Total= 1473389 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6671800145D-02 E2= -0.1368907036D-01 + alpha-beta T2 = 0.4111347322D-01 E2= -0.9059610921D-01 + beta-beta T2 = 0.2625862864D-02 E2= -0.5576374146D-02 + ANorm= 0.1025966023D+01 + E2 = -0.1125068456D+00 EUMP2 = -0.34197999202718D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.34186748518D+03 E(PMP2)= -0.34197999203D+03 + Leave Link 804 at Tue Mar 26 00:04:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.24012354D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3851343D-02 conv= 1.00D-05. + RLE energy= -0.1101131151 + E3= -0.21576643D-01 EROMP3= -0.34200156867D+03 + E4(SDQ)= -0.35143220D-02 ROMP4(SDQ)= -0.34200508299D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11005888 E(Corr)= -341.97754406 + NORM(A)= 0.10247347D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.9780910D-01 conv= 1.00D-05. + RLE energy= -0.1142516259 + DE(Corr)= -0.13121289 E(CORR)= -341.99869807 Delta=-2.12D-02 + NORM(A)= 0.10266957D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6982839D-01 conv= 1.00D-05. + RLE energy= -0.1207728907 + DE(Corr)= -0.13216256 E(CORR)= -341.99964774 Delta=-9.50D-04 + NORM(A)= 0.10302130D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2397071D-01 conv= 1.00D-05. + RLE energy= -0.1368185510 + DE(Corr)= -0.13383755 E(CORR)= -342.00132273 Delta=-1.67D-03 + NORM(A)= 0.10404577D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0565329D-02 conv= 1.00D-05. + RLE energy= -0.1406683599 + DE(Corr)= -0.13783887 E(CORR)= -342.00532405 Delta=-4.00D-03 + NORM(A)= 0.10432792D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.7724132D-02 conv= 1.00D-05. + RLE energy= -0.1381390668 + DE(Corr)= -0.13877032 E(CORR)= -342.00625550 Delta=-9.31D-04 + NORM(A)= 0.10414529D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.7982375D-04 conv= 1.00D-05. + RLE energy= -0.1381874764 + DE(Corr)= -0.13816298 E(CORR)= -342.00564816 Delta= 6.07D-04 + NORM(A)= 0.10414963D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.8045865D-04 conv= 1.00D-05. + RLE energy= -0.1381736558 + DE(Corr)= -0.13817661 E(CORR)= -342.00566179 Delta=-1.36D-05 + NORM(A)= 0.10414846D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.7390384D-05 conv= 1.00D-05. + RLE energy= -0.1381722522 + DE(Corr)= -0.13817277 E(CORR)= -342.00565795 Delta= 3.84D-06 + NORM(A)= 0.10414829D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5845009D-05 conv= 1.00D-05. + RLE energy= -0.1381723178 + DE(Corr)= -0.13817229 E(CORR)= -342.00565747 Delta= 4.83D-07 + NORM(A)= 0.10414829D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.7467778D-06 conv= 1.00D-05. + RLE energy= -0.1381723836 + DE(Corr)= -0.13817234 E(CORR)= -342.00565753 Delta=-5.84D-08 + NORM(A)= 0.10414830D+01 + CI/CC converged in 11 iterations to DelEn=-5.84D-08 Conv= 1.00D-07 ErrA1= 4.75D-06 Conv= 1.00D-05 + Largest amplitude= 6.49D-02 + Time for triples= 2.98 seconds. + T4(CCSD)= -0.29095476D-02 + T5(CCSD)= 0.14274902D-04 + CCSD(T)= -0.34200855280D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:04:44 2019, MaxMem= 33554432 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) + (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -79.96196 -7.50352 -5.40753 -5.39417 -5.39303 + Alpha occ. eigenvalues -- -0.85149 -0.52324 -0.43258 -0.36452 + Alpha virt. eigenvalues -- 0.16422 0.17334 0.45202 0.47215 0.57838 + Alpha virt. eigenvalues -- 0.58145 0.62377 0.63043 0.63118 0.71631 + Alpha virt. eigenvalues -- 0.76207 0.98676 1.15604 1.59796 1.62759 + Alpha virt. eigenvalues -- 1.72270 1.81373 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0.00042 0.00051 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08016 + 2 2S -0.30281 1.14544 + 3 3S 0.02613 -0.09930 0.23923 + 4 4S 0.04017 -0.15957 0.25180 0.31284 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98870 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00324 0.01361 -0.02310 -0.06075 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01800 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00821 -0.03529 0.05421 0.14430 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00190 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00865 -0.03588 0.06619 0.13858 0.00000 + 14 8D 0 -0.00034 0.00158 -0.00239 -0.00927 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00035 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00011 -0.00078 0.00062 0.00900 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 + 20 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 22 3PY -0.00083 0.00322 -0.00495 -0.00155 0.00000 + 23 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 + 24 3 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 + 25 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 27 3PY 0.00083 -0.00322 0.00495 0.00155 0.00000 + 28 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 + 6 7 8 9 10 + 6 5PY 1.01824 + 7 5PZ 0.00000 1.02751 + 8 6PX 0.00000 0.00000 0.00033 + 9 6PY -0.04495 0.00000 0.00000 0.13456 + 10 6PZ 0.00000 -0.06557 0.00000 0.00000 0.17898 + 11 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 12 7PY -0.03825 0.00000 0.00000 0.07631 0.00000 + 13 7PZ 0.00000 -0.06977 0.00000 0.00000 0.14666 + 14 8D 0 0.00000 0.00581 0.00000 0.00000 -0.01348 + 15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 16 8D-1 0.01608 0.00000 0.00000 -0.03595 0.00000 + 17 8D+2 0.00000 -0.00750 0.00000 0.00000 0.01613 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05374 0.04712 0.00000 0.11446 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0.00000 + 23 3PZ 0.00000 0.00339 -0.00088 0.00020 0.00000 + 24 3 H 1S 0.00000 -0.06511 -0.07442 0.00809 0.00000 + 25 2S 0.00000 -0.03700 -0.04506 0.00429 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00178 -0.00428 0.00051 0.00000 + 28 3PZ 0.00000 -0.00339 -0.00088 0.00020 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00962 + 17 8D+2 0.00000 0.00154 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.03064 -0.01045 0.00000 0.17906 + 20 2S -0.01742 -0.00523 0.00000 0.08978 0.04944 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00084 0.00067 0.00000 -0.00834 -0.00368 + 23 3PZ -0.00159 -0.00031 0.00000 0.00854 0.00377 + 24 3 H 1S 0.03064 -0.01045 0.00000 -0.01613 -0.02116 + 25 2S 0.01742 -0.00523 0.00000 -0.02116 -0.01361 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00084 -0.00067 0.00000 0.00300 0.00064 + 28 3PZ 0.00159 -0.00031 0.00000 -0.00162 -0.00201 + 21 22 23 24 25 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00048 + 23 3PZ 0.00000 -0.00042 0.00051 + 24 3 H 1S 0.00000 -0.00300 -0.00162 0.17906 + 25 2S 0.00000 -0.00064 -0.00201 0.08978 0.04944 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00034 0.00014 0.00834 0.00368 + 28 3PZ 0.00000 -0.00014 -0.00002 0.00854 0.00377 + 26 27 28 + 26 3PX 0.00000 + 27 3PY 0.00000 0.00048 + 28 3PZ 0.00000 0.00042 0.00051 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.16032 + 2 2S -0.16145 2.29088 + 3 3S -0.00200 -0.03520 0.47846 + 4 4S 0.00321 -0.09045 0.42832 0.62568 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.03324 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02891 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01266 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00005 -0.00168 0.02197 -0.00606 0.00000 + 20 2S -0.00006 0.00213 -0.00709 -0.04696 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 22 3PY 0.00000 -0.00023 0.00189 0.00041 0.00000 + 23 3PZ 0.00001 -0.00028 0.00239 0.00130 0.00000 + 24 3 H 1S 0.00005 -0.00168 0.02197 -0.00606 0.00000 + 25 2S -0.00006 0.00213 -0.00709 -0.04696 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 27 3PY 0.00000 -0.00023 0.00189 0.00041 0.00000 + 28 3PZ 0.00001 -0.00028 0.00239 0.00130 0.00000 + 6 7 8 9 10 + 6 5PY 2.03648 + 7 5PZ 0.00000 2.05501 + 8 6PX 0.00000 0.00000 0.29229 + 9 6PY -0.02836 0.00000 0.00000 0.26912 + 10 6PZ 0.00000 -0.04137 0.00000 0.00000 0.35795 + 11 7PX 0.00000 0.00000 0.20247 0.00000 0.00000 + 12 7PY -0.00682 0.00000 0.00000 0.09785 0.00000 + 13 7PZ 0.00000 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0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.04709 0.05235 0.00153 0.00000 + 20 2S 0.00000 0.03226 0.03821 0.00031 0.00000 + 21 3PX 0.00146 0.00000 0.00000 0.00000 0.00006 + 22 3PY 0.00000 -0.00016 0.00121 0.00024 0.00000 + 23 3PZ 0.00000 0.00096 -0.00009 -0.00006 0.00000 + 24 3 H 1S 0.00000 0.04709 0.05235 0.00153 0.00000 + 25 2S 0.00000 0.03226 0.03821 0.00031 0.00000 + 26 3PX 0.00146 0.00000 0.00000 0.00000 0.00006 + 27 3PY 0.00000 -0.00016 0.00121 0.00024 0.00000 + 28 3PZ 0.00000 0.00096 -0.00009 -0.00006 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01924 + 17 8D+2 0.00000 0.00308 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.02187 0.00383 0.00000 0.35812 + 20 2S 0.00470 0.00073 0.00000 0.12297 0.09889 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00031 -0.00002 0.00000 0.00000 0.00000 + 23 3PZ 0.00054 0.00012 0.00000 0.00000 0.00000 + 24 3 H 1S 0.02187 0.00383 0.00000 -0.00081 -0.00673 + 25 2S 0.00470 0.00073 0.00000 -0.00673 -0.01094 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00031 -0.00002 0.00000 0.00019 0.00015 + 28 3PZ 0.00054 0.00012 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00017 + 22 3PY 0.00000 0.00097 + 23 3PZ 0.00000 0.00000 0.00102 + 24 3 H 1S 0.00000 0.00019 0.00000 0.35812 + 25 2S 0.00000 0.00015 0.00000 0.12297 0.09889 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 3PX 0.00017 + 27 3PY 0.00000 0.00097 + 28 3PZ 0.00000 0.00000 0.00102 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00007 1.00004 1.00004 0.00000 + 2 2S 2.00366 1.00183 1.00183 0.00000 + 3 3S 0.90789 0.45394 0.45394 0.00000 + 4 4S 0.86412 0.43206 0.43206 0.00000 + 5 5PX 1.99162 0.99741 0.99421 0.00321 + 6 5PY 1.99235 0.99618 0.99618 0.00000 + 7 5PZ 1.99367 0.99683 0.99683 0.00000 + 8 6PX 0.46775 0.46177 0.00598 0.45578 + 9 6PY 0.51961 0.25980 0.25980 0.00000 + 10 6PZ 0.65779 0.32890 0.32890 0.00000 + 11 7PX 0.53483 0.53502 -0.00019 0.53521 + 12 7PY 0.33820 0.16910 0.16910 0.00000 + 13 7PZ 0.60413 0.30206 0.30206 0.00000 + 14 8D 0 0.00610 0.00305 0.00305 0.00000 + 15 8D+1 0.00058 0.00058 0.00000 0.00058 + 16 8D-1 0.07409 0.03704 0.03704 0.00000 + 17 8D+2 0.01240 0.00620 0.00620 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.71622 0.35811 0.35811 0.00000 + 20 2S 0.27908 0.13954 0.13954 0.00000 + 21 3PX 0.00261 0.00261 0.00000 0.00261 + 22 3PY 0.00855 0.00427 0.00427 0.00000 + 23 3PZ 0.00911 0.00455 0.00455 0.00000 + 24 3 H 1S 0.71622 0.35811 0.35811 0.00000 + 25 2S 0.27908 0.13954 0.13954 0.00000 + 26 3PX 0.00261 0.00261 0.00000 0.00261 + 27 3PY 0.00855 0.00427 0.00427 0.00000 + 28 3PZ 0.00911 0.00455 0.00455 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 P 14.298911 0.334972 0.334972 + 2 H 0.334972 0.705097 -0.024496 + 3 H 0.334972 -0.024496 0.705097 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 P 0.989900 0.002440 0.002440 + 2 H 0.002440 0.000169 0.000001 + 3 H 0.002440 0.000001 0.000169 + Mulliken charges and spin densities: + 1 2 + 1 P 0.031146 0.994780 + 2 H -0.015573 0.002610 + 3 H -0.015573 0.002610 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 1.000000 + Electronic spatial extent (au): = 46.9777 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.7204 Tot= 0.7204 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9587 YY= -14.1168 ZZ= -15.6701 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0435 YY= 0.7984 ZZ= -0.7549 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2591 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3934 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.0592 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -21.3415 YYYY= -30.4806 ZZZZ= -33.1434 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.8341 XXZZ= -9.2695 YYZZ= -9.8853 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.138424588818D+01 E-N=-8.371701758399D+02 KE= 3.418022874700D+02 + Symmetry A1 KE= 2.793798623968D+02 + Symmetry A2 KE= 1.136743577344D-34 + Symmetry B1 KE= 3.085913571752D+01 + Symmetry B2 KE= 3.156328935577D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.961959 106.214427 + 2 (A1)--O -7.503524 15.862815 + 3 (B2)--O -5.407525 14.771827 + 4 (A1)--O -5.394172 14.780631 + 5 (B1)--O -5.393031 14.771285 + 6 (A1)--O -0.851488 1.500112 + 7 (B2)--O -0.523244 1.009818 + 8 (A1)--O -0.432575 1.331946 + 9 (B1)--O -0.364518 1.316565 + 10 (B2)--V 0.164223 0.787964 + 11 (A1)--V 0.173342 0.842627 + 12 (B2)--V 0.452023 1.065752 + 13 (A1)--V 0.472149 1.071268 + 14 (A1)--V 0.578380 2.214506 + 15 (B1)--V 0.581449 2.309581 + 16 (A1)--V 0.623766 1.274326 + 17 (A2)--V 0.630428 1.277160 + 18 (B1)--V 0.631176 1.306437 + 19 (B2)--V 0.716314 2.345632 + 20 (A1)--V 0.762072 2.514832 + 21 (A1)--V 0.986762 1.760429 + 22 (B2)--V 1.156040 2.012938 + 23 (B2)--V 1.597964 1.990677 + 24 (A2)--V 1.627589 2.030853 + 25 (B1)--V 1.722704 2.139207 + 26 (A1)--V 1.813731 2.250927 + 27 (A1)--V 2.259396 3.436326 + 28 (B2)--V 2.286702 3.312300 + Total kinetic energy from orbitals= 3.431188528131D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.523917 -1.261984 -1.261933 + 2 Atom 0.005477 -0.001119 -0.004358 + 3 Atom 0.005477 -0.001119 -0.004358 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.027105 + 3 Atom 0.000000 0.000000 0.027105 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.2620 -272.820 -97.349 -91.003 0.0000 1.0000 0.0000 + 1 P(31) Bbb -1.2619 -272.810 -97.345 -90.999 0.0000 0.0000 1.0000 + Bcc 2.5239 545.630 194.694 182.003 1.0000 0.0000 0.0000 + + Baa -0.0299 -15.949 -5.691 -5.320 0.0000 0.6857 0.7279 + 2 H(1) Bbb 0.0055 2.922 1.043 0.975 1.0000 0.0000 0.0000 + Bcc 0.0244 13.026 4.648 4.345 0.0000 0.7279 -0.6857 + + Baa -0.0299 -15.949 -5.691 -5.320 0.0000 -0.6857 0.7279 + 3 H(1) Bbb 0.0055 2.922 1.043 0.975 1.0000 0.0000 0.0000 + Bcc 0.0244 13.026 4.648 4.345 0.0000 0.7279 0.6857 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:04:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2P1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1,1.4269 + 2167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Version=ES64 + L-G09RevD.01\State=2-B1\HF=-341.8674852\MP2=-341.979992\MP3=-342.00156 + 87\PUHF=-341.8674852\PMP2-0=-341.979992\MP4SDQ=-342.005083\CCSD=-342.0 + 056575\CCSD(T)=-342.0085528\RMSD=8.314e-09\PG=C02V [C2(P1),SGV(H2)]\\@ + + + It is also a good rule not to put too much confidence in + experimental results until they have been confirmed by + Theory. + -- Sir Arthur Eddington + Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:04:44 2019. diff --git a/G09/Molecules/VDZ/PH2.xyz b/G09/Molecules/VDZ/PH2.xyz new file mode 100644 index 0000000..0275b1f --- /dev/null +++ b/G09/Molecules/VDZ/PH2.xyz @@ -0,0 +1,8 @@ +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/G09/Molecules/VDZ/PH3.inp b/G09/Molecules/VDZ/PH3.inp new file mode 100644 index 0000000..72fa47c --- /dev/null +++ b/G09/Molecules/VDZ/PH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/G09/Molecules/VDZ/PH3.out b/G09/Molecules/VDZ/PH3.out new file mode 100644 index 0000000..999de46 --- /dev/null +++ b/G09/Molecules/VDZ/PH3.out @@ -0,0 +1,1468 @@ + Entering Gaussian System, Link 0=g09 + Input=PH3.inp + Output=PH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40010.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40011. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:04:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + X 1 1. + H 1 R 2 BETA + H 1 R 2 BETA 3 120. 0 + H 1 R 2 BETA 3 -120. 0 + Variables: + R 1.42206 + BETA 122.94861 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 31 1 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:04:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.193330 0.000000 -0.773437 + 3 1 0 -0.596665 -1.033455 -0.773437 + 4 1 0 -0.596665 1.033455 -0.773437 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 P 0.000000 + 2 H 1.422056 0.000000 + 3 H 1.422056 2.066909 0.000000 + 4 H 1.422056 2.066909 2.066909 0.000000 + Stoichiometry H3P + Framework group C3V[C3(P),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.128906 + 2 1 0 0.000000 1.193330 -0.644531 + 3 1 0 1.033455 -0.596665 -0.644531 + 4 1 0 -1.033455 -0.596665 -0.644531 + --------------------------------------------------------------------- + Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103 + Leave Link 202 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 65 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.243597362076 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.243597362076 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.243597362076 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.243597362076 + 0.3730000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.255067787720 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.255067787720 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.255067787720 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 1.952945991421 -1.127533893860 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 1.952945991421 -1.127533893860 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 1.952945991421 -1.127533893860 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 15 S 3 bf 29 - 29 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 16 S 1 bf 30 - 30 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 17 P 1 bf 31 - 33 -1.952945991421 -1.127533893860 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + There are 23 symmetry adapted cartesian basis functions of A' symmetry. + There are 11 symmetry adapted cartesian basis functions of A" symmetry. + There are 22 symmetry adapted basis functions of A' symmetry. + There are 11 symmetry adapted basis functions of A" symmetry. + 33 basis functions, 92 primitive gaussians, 34 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 17.5135284332 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 33 RedAO= T EigKep= 2.27D-02 NBF= 22 11 + NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11 + Leave Link 302 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -342.192215088050 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) + (E) (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1035287. + IVT= 22606 IEndB= 22606 NGot= 33554432 MDV= 33369450 + LenX= 33369450 LenY= 33367853 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -342.450298450348 + DIIS: error= 3.12D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -342.450298450348 IErMin= 1 ErrMin= 3.12D-02 + ErrMax= 3.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-02 BMatP= 3.47D-02 + IDIUse=3 WtCom= 6.88D-01 WtEn= 3.12D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.562 Goal= None Shift= 0.000 + GapD= 0.562 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.23D-03 MaxDP=5.77D-02 OVMax= 3.94D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -342.469782689884 Delta-E= -0.019484239536 Rises=F Damp=F + DIIS: error= 3.78D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -342.469782689884 IErMin= 2 ErrMin= 3.78D-03 + ErrMax= 3.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 3.47D-02 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.78D-02 + Coeff-Com: -0.414D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.398D-01 0.104D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=8.71D-04 MaxDP=1.50D-02 DE=-1.95D-02 OVMax= 7.66D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -342.470296005655 Delta-E= -0.000513315772 Rises=F Damp=F + DIIS: error= 6.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -342.470296005655 IErMin= 3 ErrMin= 6.88D-04 + ErrMax= 6.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 3.88D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03 + Coeff-Com: -0.291D-02 0.234D-02 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.289D-02 0.232D-02 0.100D+01 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=1.90D-04 MaxDP=2.01D-03 DE=-5.13D-04 OVMax= 2.57D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -342.470338297476 Delta-E= -0.000042291821 Rises=F Damp=F + DIIS: error= 2.68D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -342.470338297476 IErMin= 4 ErrMin= 2.68D-04 + ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.82D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 + Coeff-Com: 0.126D-02-0.646D-01-0.117D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.126D-02-0.645D-01-0.117D+00 0.118D+01 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=9.77D-05 MaxDP=1.33D-03 DE=-4.23D-05 OVMax= 1.20D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -342.470343768527 Delta-E= -0.000005471051 Rises=F Damp=F + DIIS: error= 3.13D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -342.470343768527 IErMin= 5 ErrMin= 3.13D-05 + ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 1.91D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.462D-04 0.121D-01-0.266D-02-0.236D+00 0.123D+01 + Coeff: -0.462D-04 0.121D-01-0.266D-02-0.236D+00 0.123D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=1.75D-05 MaxDP=1.26D-04 DE=-5.47D-06 OVMax= 2.17D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -342.470343932735 Delta-E= -0.000000164208 Rises=F Damp=F + DIIS: error= 6.02D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -342.470343932735 IErMin= 6 ErrMin= 6.02D-06 + ErrMax= 6.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 4.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.489D-04 0.108D-02 0.634D-02-0.242D-01-0.139D+00 0.116D+01 + Coeff: -0.489D-04 0.108D-02 0.634D-02-0.242D-01-0.139D+00 0.116D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=3.50D-06 MaxDP=3.02D-05 DE=-1.64D-07 OVMax= 5.15D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -342.470343937533 Delta-E= -0.000000004798 Rises=F Damp=F + DIIS: error= 8.67D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -342.470343937533 IErMin= 7 ErrMin= 8.67D-07 + ErrMax= 8.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.764D-05-0.469D-03-0.746D-03 0.977D-02-0.137D-01-0.148D+00 + Coeff-Com: 0.115D+01 + Coeff: 0.764D-05-0.469D-03-0.746D-03 0.977D-02-0.137D-01-0.148D+00 + Coeff: 0.115D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=5.95D-07 MaxDP=5.64D-06 DE=-4.80D-09 OVMax= 7.94D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -342.470343937635 Delta-E= -0.000000000102 Rises=F Damp=F + DIIS: error= 2.02D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -342.470343937635 IErMin= 8 ErrMin= 2.02D-07 + ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.203D-05 0.120D-03 0.649D-04-0.222D-02 0.600D-02 0.196D-01 + Coeff-Com: -0.339D+00 0.132D+01 + Coeff: -0.203D-05 0.120D-03 0.649D-04-0.222D-02 0.600D-02 0.196D-01 + Coeff: -0.339D+00 0.132D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=1.81D-06 DE=-1.02D-10 OVMax= 2.16D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -342.470343937640 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.25D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -342.470343937640 IErMin= 9 ErrMin= 3.25D-08 + ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-14 BMatP= 1.18D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-06-0.185D-04 0.101D-06 0.345D-03-0.144D-02-0.390D-03 + Coeff-Com: 0.621D-01-0.380D+00 0.132D+01 + Coeff: 0.202D-06-0.185D-04 0.101D-06 0.345D-03-0.144D-02-0.390D-03 + Coeff: 0.621D-01-0.380D+00 0.132D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=3.00D-08 MaxDP=2.74D-07 DE=-5.23D-12 OVMax= 3.54D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -342.470343937640 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.00D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -342.470343937640 IErMin=10 ErrMin= 3.00D-09 + ErrMax= 3.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-16 BMatP= 3.32D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D-07 0.185D-05-0.106D-05-0.324D-04 0.170D-03-0.111D-03 + Coeff-Com: -0.666D-02 0.477D-01-0.222D+00 0.118D+01 + Coeff: -0.230D-07 0.185D-05-0.106D-05-0.324D-04 0.170D-03-0.111D-03 + Coeff: -0.666D-02 0.477D-01-0.222D+00 0.118D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=1.52D-09 MaxDP=1.81D-08 DE=-1.14D-13 OVMax= 2.00D-08 + + SCF Done: E(ROHF) = -342.470343938 A.U. after 10 cycles + NFock= 10 Conv=0.15D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.423831434837D+02 PE=-8.506001570975D+02 EE= 1.482331412430D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.49D-04 + Largest core mixing into a valence orbital is 1.50D-04 + Largest valence mixing into a core orbital is 3.49D-04 + Largest core mixing into a valence orbital is 1.50D-04 + Range of M.O.s used for correlation: 6 33 + NBasis= 33 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24 + Singles contribution to E2= -0.7430726633D-17 + Leave Link 801 at Tue Mar 26 00:04:46 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33355608 + LASXX= 19092 LTotXX= 19092 LenRXX= 40978 + LTotAB= 21886 MaxLAS= 54096 LenRXY= 0 + NonZer= 60070 LenScr= 720896 LnRSAI= 54096 + LnScr1= 720896 LExtra= 0 Total= 1536866 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33355608 + LASXX= 19092 LTotXX= 19092 LenRXX= 35232 + LTotAB= 16140 MaxLAS= 54096 LenRXY= 0 + NonZer= 54324 LenScr= 720896 LnRSAI= 54096 + LnScr1= 720896 LExtra= 0 Total= 1531120 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5273851977D-02 E2= -0.1117726633D-01 + alpha-beta T2 = 0.4929804500D-01 E2= -0.1124657017D+00 + beta-beta T2 = 0.5273851977D-02 E2= -0.1117726633D-01 + ANorm= 0.1029488100D+01 + E2 = -0.1348202344D+00 EUMP2 = -0.34260516417201D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.34247034394D+03 E(PMP2)= -0.34260516417D+03 + Leave Link 804 at Tue Mar 26 00:04:46 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=983723. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.27074463D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.9343038D-02 conv= 1.00D-05. + RLE energy= -0.1319715125 + E3= -0.24164249D-01 EROMP3= -0.34262932842D+03 + E4(SDQ)= -0.39484770D-02 ROMP4(SDQ)= -0.34263327690D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13191002 E(Corr)= -342.60225396 + NORM(A)= 0.10281190D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3335902D-01 conv= 1.00D-05. + RLE energy= -0.1370147736 + DE(Corr)= -0.15564749 E(CORR)= -342.62599143 Delta=-2.37D-02 + NORM(A)= 0.10303946D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.9802754D-01 conv= 1.00D-05. + RLE energy= -0.1430753428 + DE(Corr)= -0.15683351 E(CORR)= -342.62717745 Delta=-1.19D-03 + NORM(A)= 0.10335479D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5318924D-01 conv= 1.00D-05. + RLE energy= -0.1594294312 + DE(Corr)= -0.15842104 E(CORR)= -342.62876498 Delta=-1.59D-03 + NORM(A)= 0.10434407D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.1774618D-02 conv= 1.00D-05. + RLE energy= -0.1659393155 + DE(Corr)= -0.16259662 E(CORR)= -342.63294056 Delta=-4.18D-03 + NORM(A)= 0.10479804D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7089213D-02 conv= 1.00D-05. + RLE energy= -0.1636111912 + DE(Corr)= -0.16420890 E(CORR)= -342.63455284 Delta=-1.61D-03 + NORM(A)= 0.10463467D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.9690065D-04 conv= 1.00D-05. + RLE energy= -0.1636536919 + DE(Corr)= -0.16363542 E(CORR)= -342.63397936 Delta= 5.73D-04 + NORM(A)= 0.10463860D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1218184D-04 conv= 1.00D-05. + RLE energy= -0.1636464868 + DE(Corr)= -0.16364774 E(CORR)= -342.63399168 Delta=-1.23D-05 + NORM(A)= 0.10463805D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.6576644D-05 conv= 1.00D-05. + RLE energy= -0.1636452678 + DE(Corr)= -0.16364566 E(CORR)= -342.63398960 Delta= 2.08D-06 + NORM(A)= 0.10463794D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.5764249D-06 conv= 1.00D-05. + RLE energy= -0.1636452761 + DE(Corr)= -0.16364528 E(CORR)= -342.63398921 Delta= 3.89D-07 + NORM(A)= 0.10463794D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6171789D-06 conv= 1.00D-05. + RLE energy= -0.1636452942 + DE(Corr)= -0.16364528 E(CORR)= -342.63398922 Delta=-5.83D-09 + NORM(A)= 0.10463794D+01 + CI/CC converged in 11 iterations to DelEn=-5.83D-09 Conv= 1.00D-07 ErrA1= 1.62D-06 Conv= 1.00D-05 + Largest amplitude= 5.12D-02 + Time for triples= 4.38 seconds. + T4(CCSD)= -0.37281915D-02 + T5(CCSD)= 0.93226196D-04 + CCSD(T)= -0.34263762418D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:05:04 2019, MaxMem= 33554432 cpu: 6.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) + (E) (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -79.95032 -7.49241 -5.38622 -5.38622 -5.38464 + Alpha occ. eigenvalues -- -0.85477 -0.51694 -0.51694 -0.38690 + Alpha virt. eigenvalues -- 0.17162 0.17162 0.17615 0.45450 0.45450 + Alpha virt. eigenvalues -- 0.58387 0.62754 0.63449 0.63449 0.72181 + Alpha virt. eigenvalues -- 0.72181 0.78249 0.87588 1.16540 1.16540 + Alpha virt. eigenvalues -- 1.52967 1.60727 1.60727 1.80398 1.80398 + Alpha virt. eigenvalues -- 1.91185 2.28135 2.35122 2.35122 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -79.95032 -7.49241 -5.38622 -5.38622 -5.38464 + 1 1 P 1S 1.00107 -0.27012 0.00000 0.00000 -0.00200 + 2 2S -0.00383 1.03462 0.00000 0.00000 0.00726 + 3 3S 0.00080 0.03607 0.00000 0.00000 -0.00226 + 4 4S -0.00070 -0.02064 0.00000 0.00000 0.00291 + 5 5PX 0.00000 0.00000 0.00000 0.99430 0.00000 + 6 5PY 0.00000 0.00000 0.99430 0.00000 0.00000 + 7 5PZ -0.00006 -0.00640 0.00000 0.00000 0.99473 + 8 6PX 0.00000 0.00000 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0.00000 + 16 8D-1 0.04668 0.02334 0.02334 0.00000 + 17 8D+2 0.02496 0.01248 0.01248 0.00000 + 18 8D-2 0.02496 0.01248 0.01248 0.00000 + 19 2 H 1S 0.71867 0.35933 0.35933 0.00000 + 20 2S 0.27952 0.13976 0.13976 0.00000 + 21 3PX 0.00176 0.00088 0.00088 0.00000 + 22 3PY 0.01074 0.00537 0.00537 0.00000 + 23 3PZ 0.00711 0.00356 0.00356 0.00000 + 24 3 H 1S 0.71867 0.35933 0.35933 0.00000 + 25 2S 0.27952 0.13976 0.13976 0.00000 + 26 3PX 0.00849 0.00425 0.00425 0.00000 + 27 3PY 0.00400 0.00200 0.00200 0.00000 + 28 3PZ 0.00711 0.00356 0.00356 0.00000 + 29 4 H 1S 0.71867 0.35933 0.35933 0.00000 + 30 2S 0.27952 0.13976 0.13976 0.00000 + 31 3PX 0.00849 0.00425 0.00425 0.00000 + 32 3PY 0.00400 0.00200 0.00200 0.00000 + 33 3PZ 0.00711 0.00356 0.00356 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 P 13.852250 0.364793 0.364793 0.364793 + 2 H 0.364793 0.698254 -0.022629 -0.022629 + 3 H 0.364793 -0.022629 0.698254 -0.022629 + 4 H 0.364793 -0.022629 -0.022629 0.698254 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 P 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.053371 0.000000 + 2 H -0.017790 0.000000 + 3 H -0.017790 0.000000 + 4 H -0.017790 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 0.000000 + Electronic spatial extent (au): = 55.3699 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.7205 Tot= 0.7205 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.8478 YY= -14.8478 ZZ= -17.0759 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.7427 YY= 0.7427 ZZ= -1.4854 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.1828 ZZZ= -1.6593 XYY= 0.0000 + XXY= 0.1828 XXZ= -0.1614 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1614 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -31.0211 YYYY= -31.0211 ZZZZ= -34.5731 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5098 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.3404 XXZZ= -10.4840 YYZZ= -10.4840 + XXYZ= 0.5098 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.751352843320D+01 E-N=-8.506001570726D+02 KE= 3.423831434837D+02 + Symmetry A' KE= 3.108239635281D+02 + Symmetry A" KE= 3.155917995559D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.950315 106.213634 + 2 (A1)--O -7.492415 15.855327 + 3 (E)--O -5.386221 14.770446 + 4 (E)--O -5.386221 14.770446 + 5 (A1)--O -5.384640 14.782757 + 6 (A1)--O -0.854766 1.452347 + 7 (E)--O -0.516942 1.009144 + 8 (E)--O -0.516942 1.009144 + 9 (A1)--O -0.386903 1.328327 + 10 (E)--V 0.171621 0.771102 + 11 (E)--V 0.171621 0.771102 + 12 (A1)--V 0.176154 0.800903 + 13 (E)--V 0.454495 1.068586 + 14 (E)--V 0.454495 1.068586 + 15 (A1)--V 0.583867 2.053364 + 16 (A1)--V 0.627537 1.340519 + 17 (E)--V 0.634488 1.254667 + 18 (E)--V 0.634488 1.254667 + 19 (E)--V 0.721812 2.344654 + 20 (E)--V 0.721812 2.344654 + 21 (A1)--V 0.782494 2.544090 + 22 (A1)--V 0.875876 1.723264 + 23 (E)--V 1.165396 2.012637 + 24 (E)--V 1.165396 2.012637 + 25 (A2)--V 1.529669 1.907091 + 26 (E)--V 1.607270 1.994863 + 27 (E)--V 1.607270 1.994863 + 28 (E)--V 1.803979 2.220383 + 29 (E)--V 1.803979 2.220383 + 30 (A1)--V 1.911852 2.401657 + 31 (A1)--V 2.281353 3.478354 + 32 (E)--V 2.351218 3.431799 + 33 (E)--V 2.351218 3.431799 + Total kinetic energy from orbitals= 3.423831434837D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:05:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3P1\LOOS\26-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\P\X,1,1.\H,1,1.4220557 + 2,2,122.9486097\H,1,1.42205572,2,122.9486097,3,120.,0\H,1,1.42205572,2 + ,122.9486097,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-342.47 + 03439\MP2=-342.6051642\MP3=-342.6293284\PUHF=-342.4703439\PMP2-0=-342. + 6051642\MP4SDQ=-342.6332769\CCSD=-342.6339892\CCSD(T)=-342.6376242\RMS + D=1.519e-09\PG=C03V [C3(P1),3SGV(H1)]\\@ + + + ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND + IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED + AND SO TRANSFORMED IT IS LITERATURE. + + -- JOHN BURROUGHS + Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:05:04 2019. diff --git a/G09/Molecules/VDZ/PH3.xyz b/G09/Molecules/VDZ/PH3.xyz new file mode 100644 index 0000000..20b547a --- /dev/null +++ b/G09/Molecules/VDZ/PH3.xyz @@ -0,0 +1,9 @@ +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/G09/Molecules/VDZ/S2.inp b/G09/Molecules/VDZ/S2.inp new file mode 100644 index 0000000..a483ace --- /dev/null +++ b/G09/Molecules/VDZ/S2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +S +S,1,R + +R=1.91215538 diff --git a/G09/Molecules/VDZ/S2.out b/G09/Molecules/VDZ/S2.out new file mode 100644 index 0000000..c0dd89e --- /dev/null +++ b/G09/Molecules/VDZ/S2.out @@ -0,0 +1,1605 @@ + Entering Gaussian System, Link 0=g09 + Input=S2.inp + Output=S2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40013.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40014. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:05:04 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + S 1 R + Variables: + R 1.91216 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 32 32 + AtmWgt= 31.9720718 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 16.0000000 16.0000000 + Leave Link 101 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.912155 + --------------------------------------------------------------------- + Stoichiometry S2(3) + Framework group D*H[C*(S.S)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.956078 + 2 16 0 0.000000 0.000000 -0.956078 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951 + Leave Link 202 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.806724995862 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.806724995862 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.806724995862 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.806724995862 + 0.4790000000D+00 0.1000000000D+01 + Atom S2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.806724995862 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.806724995862 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.806724995862 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.806724995862 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.806724995862 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.806724995862 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.806724995862 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.806724995862 + 0.4790000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 17 alpha electrons 15 beta electrons + nuclear repulsion energy 70.8464211727 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 2.94D-02 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -794.227187652023 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) + (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) + (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1112104. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -795.033334445510 + DIIS: error= 5.51D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -795.033334445510 IErMin= 1 ErrMin= 5.51D-02 + ErrMax= 5.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-02 BMatP= 5.53D-02 + IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.279 Goal= None Shift= 0.000 + GapD= 0.279 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.80D-03 MaxDP=2.42D-02 OVMax= 2.14D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -795.040994249038 Delta-E= -0.007659803529 Rises=F Damp=T + DIIS: error= 2.81D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -795.040994249038 IErMin= 2 ErrMin= 2.81D-02 + ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 5.53D-02 + IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 + Coeff-Com: -0.105D+01 0.205D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.753D+00 0.175D+01 + Gap= 0.273 Goal= None Shift= 0.000 + RMSDP=1.60D-03 MaxDP=1.33D-02 DE=-7.66D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -795.049297134622 Delta-E= -0.008302885584 Rises=F Damp=F + DIIS: error= 9.77D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -795.049297134622 IErMin= 3 ErrMin= 9.77D-04 + ErrMax= 9.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.45D-02 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03 + Coeff-Com: 0.347D+00-0.697D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.344D+00-0.690D+00 0.135D+01 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=2.18D-04 MaxDP=1.40D-03 DE=-8.30D-03 OVMax= 3.40D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -795.049333977951 Delta-E= -0.000036843328 Rises=F Damp=F + DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -795.049333977951 IErMin= 4 ErrMin= 1.52D-04 + ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-07 BMatP= 1.79D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 + Coeff-Com: 0.107D+00-0.211D+00 0.175D+00 0.929D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.107D+00-0.211D+00 0.175D+00 0.929D+00 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=4.08D-05 MaxDP=3.50D-04 DE=-3.68D-05 OVMax= 2.60D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -795.049335183841 Delta-E= -0.000001205890 Rises=F Damp=F + DIIS: error= 3.49D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -795.049335183841 IErMin= 5 ErrMin= 3.49D-05 + ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 7.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.662D-02-0.124D-01 0.560D-02 0.707D-01 0.929D+00 + Coeff: 0.662D-02-0.124D-01 0.560D-02 0.707D-01 0.929D+00 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=5.41D-06 MaxDP=3.28D-05 DE=-1.21D-06 OVMax= 2.16D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -795.049335219071 Delta-E= -0.000000035230 Rises=F Damp=F + DIIS: error= 5.46D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -795.049335219071 IErMin= 6 ErrMin= 5.46D-06 + ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 3.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-03-0.402D-03 0.126D-02-0.276D-01-0.124D-01 0.104D+01 + Coeff: 0.197D-03-0.402D-03 0.126D-02-0.276D-01-0.124D-01 0.104D+01 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=1.07D-05 DE=-3.52D-08 OVMax= 1.95D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -795.049335220567 Delta-E= -0.000000001496 Rises=F Damp=F + DIIS: error= 8.92D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -795.049335220567 IErMin= 7 ErrMin= 8.92D-07 + ErrMax= 8.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 9.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.123D-03 0.217D-03 0.113D-03-0.144D-02-0.239D-01 0.387D-01 + Coeff-Com: 0.986D+00 + Coeff: -0.123D-03 0.217D-03 0.113D-03-0.144D-02-0.239D-01 0.387D-01 + Coeff: 0.986D+00 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=2.18D-07 MaxDP=1.96D-06 DE=-1.50D-09 OVMax= 4.88D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -795.049335220594 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -795.049335220594 IErMin= 8 ErrMin= 1.06D-07 + ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-13 BMatP= 2.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-04 0.284D-04-0.139D-03 0.684D-03 0.352D-02-0.184D-01 + Coeff-Com: -0.154D+00 0.117D+01 + Coeff: -0.118D-04 0.284D-04-0.139D-03 0.684D-03 0.352D-02-0.184D-01 + Coeff: -0.154D+00 0.117D+01 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=4.81D-07 DE=-2.64D-11 OVMax= 1.14D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -795.049335220595 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.35D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -795.049335220595 IErMin= 9 ErrMin= 2.35D-08 + ErrMax= 2.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 4.52D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.686D-05-0.143D-04 0.300D-04-0.129D-03-0.274D-03 0.349D-02 + Coeff-Com: 0.154D-01-0.320D+00 0.130D+01 + Coeff: 0.686D-05-0.143D-04 0.300D-04-0.129D-03-0.274D-03 0.349D-02 + Coeff: 0.154D-01-0.320D+00 0.130D+01 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=7.61D-09 MaxDP=4.73D-08 DE=-6.82D-13 OVMax= 2.81D-08 + + SCF Done: E(ROHF) = -795.049335221 A.U. after 9 cycles + NFock= 9 Conv=0.76D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.950597607870D+02 PE=-2.034998378113D+03 EE= 3.740428609329D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.50D-04 + Largest core mixing into a valence orbital is 2.33D-04 + Largest valence mixing into a core orbital is 3.87D-04 + Largest core mixing into a valence orbital is 2.73D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 17 NBE= 15 NFC= 10 NFV= 0 + NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21 + Singles contribution to E2= -0.6455210424D-02 + Leave Link 801 at Tue Mar 26 00:05:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33342875 + LASXX= 6117 LTotXX= 6117 LenRXX= 13659 + LTotAB= 7542 MaxLAS= 77714 LenRXY= 0 + NonZer= 19776 LenScr= 720896 LnRSAI= 77714 + LnScr1= 720896 LExtra= 0 Total= 1533165 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33342875 + LASXX= 4769 LTotXX= 4769 LenRXX= 7869 + LTotAB= 3100 MaxLAS= 55510 LenRXY= 0 + NonZer= 12638 LenScr= 720896 LnRSAI= 55510 + LnScr1= 720896 LExtra= 0 Total= 1505171 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1536687794D-01 E2= -0.3550979504D-01 + alpha-beta T2 = 0.8367463690D-01 E2= -0.1774568986D+00 + beta-beta T2 = 0.2564298636D-01 E2= -0.3749788272D-01 + ANorm= 0.1063070457D+01 + E2 = -0.2569197868D+00 EUMP2 = -0.79530625500735D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.79504933522D+03 E(PMP2)= -0.79530625501D+03 + Leave Link 804 at Tue Mar 26 00:05:06 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= 0.22010825D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.4373224D-02 conv= 1.00D-05. + RLE energy= -0.2492167885 + E3= -0.14165813D-01 EROMP3= -0.79532042082D+03 + E4(SDQ)= -0.91074783D-03 ROMP4(SDQ)= -0.79532133157D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.24896746 E(Corr)= -795.29830268 + NORM(A)= 0.10586468D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.1150160D-01 conv= 1.00D-05. + RLE energy= -0.2543791295 + DE(Corr)= -0.26291130 E(CORR)= -795.31224653 Delta=-1.39D-02 + NORM(A)= 0.10604431D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.8028755D-01 conv= 1.00D-05. + RLE energy= -0.2628600586 + DE(Corr)= -0.26556032 E(CORR)= -795.31489554 Delta=-2.65D-03 + NORM(A)= 0.10648397D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.6340576D-01 conv= 1.00D-05. + RLE energy= -0.2699990248 + DE(Corr)= -0.26783780 E(CORR)= -795.31717302 Delta=-2.28D-03 + NORM(A)= 0.10692794D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.1354444D-02 conv= 1.00D-05. + RLE energy= -0.2709848707 + DE(Corr)= -0.27071780 E(CORR)= -795.32005302 Delta=-2.88D-03 + NORM(A)= 0.10700111D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.5936012D-03 conv= 1.00D-05. + RLE energy= -0.2711306761 + DE(Corr)= -0.27106913 E(CORR)= -795.32040435 Delta=-3.51D-04 + NORM(A)= 0.10701343D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.7939128D-04 conv= 1.00D-05. + RLE energy= -0.2711262397 + DE(Corr)= -0.27112730 E(CORR)= -795.32046252 Delta=-5.82D-05 + NORM(A)= 0.10701365D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.5925651D-04 conv= 1.00D-05. + RLE energy= -0.2711277465 + DE(Corr)= -0.27112789 E(CORR)= -795.32046311 Delta=-5.86D-07 + NORM(A)= 0.10701374D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.9915156D-05 conv= 1.00D-05. + RLE energy= -0.2711273537 + DE(Corr)= -0.27112730 E(CORR)= -795.32046252 Delta= 5.87D-07 + NORM(A)= 0.10701373D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 9.4317468D-06 conv= 1.00D-05. + RLE energy= -0.2711274503 + DE(Corr)= -0.27112743 E(CORR)= -795.32046265 Delta=-1.36D-07 + NORM(A)= 0.10701373D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.7053490D-06 conv= 1.00D-05. + RLE energy= -0.2711274071 + DE(Corr)= -0.27112741 E(CORR)= -795.32046263 Delta= 2.66D-08 + NORM(A)= 0.10701373D+01 + CI/CC converged in 11 iterations to DelEn= 2.66D-08 Conv= 1.00D-07 ErrA1= 2.71D-06 Conv= 1.00D-05 + Largest amplitude= 9.47D-02 + Time for triples= 4.88 seconds. + T4(CCSD)= -0.10414339D-01 + T5(CCSD)= -0.32075947D-04 + CCSD(T)= -0.79533090904D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:05:27 2019, MaxMem= 33554432 cpu: 9.5 + (Enter 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0.51714 + 9 6PY -0.06678 0.00000 0.00000 0.51714 + 10 6PZ 0.00000 -0.05461 0.00000 0.00000 0.42796 + 11 7PX 0.00000 0.00000 0.29241 0.00000 0.00000 + 12 7PY -0.01797 0.00000 0.00000 0.29241 0.00000 + 13 7PZ 0.00000 -0.00982 0.00000 0.00000 0.15618 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00001 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00043 + 21 3S 0.00000 -0.00030 0.00000 0.00000 0.01183 + 22 4S 0.00000 0.00032 0.00000 0.00000 -0.01028 + 23 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 -0.00008 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00242 + 26 6PX 0.00000 0.00000 0.00425 0.00000 0.00000 + 27 6PY -0.00008 0.00000 0.00000 0.00425 0.00000 + 28 6PZ 0.00000 -0.00242 0.00000 0.00000 0.08039 + 29 7PX 0.00000 0.00000 0.00724 0.00000 0.00000 + 30 7PY -0.00039 0.00000 0.00000 0.00724 0.00000 + 31 7PZ 0.00000 -0.00381 0.00000 0.00000 0.06258 + 32 8D 0 0.00000 -0.00090 0.00000 0.00000 0.01613 + 33 8D+1 0.00000 0.00000 0.00631 0.00000 0.00000 + 34 8D-1 -0.00018 0.00000 0.00000 0.00631 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.42826 + 12 7PY 0.00000 0.42826 + 13 7PZ 0.00000 0.00000 0.14950 + 14 8D 0 0.00000 0.00000 0.00000 0.01206 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00782 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 20 2S 0.00000 0.00000 0.00050 -0.00045 0.00000 + 21 3S 0.00000 0.00000 0.00706 0.00523 0.00000 + 22 4S 0.00000 0.00000 -0.03546 0.00080 0.00000 + 23 5PX -0.00039 0.00000 0.00000 0.00000 -0.00018 + 24 5PY 0.00000 -0.00039 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00381 -0.00090 0.00000 + 26 6PX 0.00724 0.00000 0.00000 0.00000 0.00631 + 27 6PY 0.00000 0.00724 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.06258 0.01613 0.00000 + 29 7PX -0.00011 0.00000 0.00000 0.00000 0.00923 + 30 7PY 0.00000 -0.00011 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.04580 0.00299 0.00000 + 32 8D 0 0.00000 0.00000 0.00299 0.00278 0.00000 + 33 8D+1 0.00923 0.00000 0.00000 0.00000 0.00139 + 34 8D-1 0.00000 0.00923 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00782 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00000 2.16879 + 20 2S 0.00000 0.00000 0.00000 -0.16977 2.31604 + 21 3S 0.00000 0.00000 0.00000 -0.00290 -0.03911 + 22 4S 0.00000 0.00000 0.00000 0.00399 -0.10360 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00018 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00631 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00923 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00139 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.52443 + 22 4S 0.46971 0.65074 + 23 5PX 0.00000 0.00000 2.08167 + 24 5PY 0.00000 0.00000 0.00000 2.08167 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.06714 + 26 6PX 0.00000 0.00000 -0.06678 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.06678 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05461 + 29 7PX 0.00000 0.00000 -0.01797 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.01797 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00982 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.51714 + 27 6PY 0.00000 0.51714 + 28 6PZ 0.00000 0.00000 0.42796 + 29 7PX 0.29241 0.00000 0.00000 0.42826 + 30 7PY 0.00000 0.29241 0.00000 0.00000 0.42826 + 31 7PZ 0.00000 0.00000 0.15618 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.14950 + 32 8D 0 0.00000 0.01206 + 33 8D+1 0.00000 0.00000 0.00782 + 34 8D-1 0.00000 0.00000 0.00000 0.00782 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00008 1.00004 1.00004 0.00000 + 2 2S 2.00481 1.00241 1.00241 0.00000 + 3 3S 0.95943 0.47971 0.47971 0.00000 + 4 4S 0.93853 0.46927 0.46927 0.00000 + 5 5PX 1.99627 0.99870 0.99757 0.00114 + 6 5PY 1.99627 0.99870 0.99757 0.00114 + 7 5PZ 1.99561 0.99781 0.99781 0.00000 + 8 6PX 0.76048 0.51525 0.24523 0.27002 + 9 6PY 0.76048 0.51525 0.24523 0.27002 + 10 6PZ 0.68734 0.34367 0.34367 0.00000 + 11 7PX 0.71867 0.47151 0.24716 0.22435 + 12 7PY 0.71867 0.47151 0.24716 0.22435 + 13 7PZ 0.37553 0.18777 0.18777 0.00000 + 14 8D 0 0.03866 0.01933 0.01933 0.00000 + 15 8D+1 0.02458 0.01454 0.01004 0.00450 + 16 8D-1 0.02458 0.01454 0.01004 0.00450 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 2.00008 1.00004 1.00004 0.00000 + 20 2S 2.00481 1.00241 1.00241 0.00000 + 21 3S 0.95943 0.47971 0.47971 0.00000 + 22 4S 0.93853 0.46927 0.46927 0.00000 + 23 5PX 1.99627 0.99870 0.99757 0.00114 + 24 5PY 1.99627 0.99870 0.99757 0.00114 + 25 5PZ 1.99561 0.99781 0.99781 0.00000 + 26 6PX 0.76048 0.51525 0.24523 0.27002 + 27 6PY 0.76048 0.51525 0.24523 0.27002 + 28 6PZ 0.68734 0.34367 0.34367 0.00000 + 29 7PX 0.71867 0.47151 0.24716 0.22435 + 30 7PY 0.71867 0.47151 0.24716 0.22435 + 31 7PZ 0.37553 0.18777 0.18777 0.00000 + 32 8D 0 0.03866 0.01933 0.01933 0.00000 + 33 8D+1 0.02458 0.01454 0.01004 0.00450 + 34 8D-1 0.02458 0.01454 0.01004 0.00450 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 S 15.717218 0.282782 + 2 S 0.282782 15.717218 + Atomic-Atomic Spin Densities. + 1 2 + 1 S 1.292785 -0.292785 + 2 S -0.292785 1.292785 + Mulliken charges and spin densities: + 1 2 + 1 S 0.000000 1.000000 + 2 S 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 1.000000 + 2 S 0.000000 1.000000 + Electronic spatial extent (au): = 161.4108 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.1257 YY= -26.1257 ZZ= -24.3545 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.5904 YY= -0.5904 ZZ= 1.1807 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -33.3911 YYYY= -33.3911 ZZZZ= -160.3092 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.1304 XXZZ= -34.7460 YYZZ= -34.7460 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.084642117266D+01 E-N=-2.034998378008D+03 KE= 7.950597607870D+02 + Symmetry AG KE= 3.237137043854D+02 + Symmetry B1G KE= 7.086717772671D-35 + Symmetry B2G KE= 3.718507251581D+01 + Symmetry B3G KE= 3.718507251581D+01 + Symmetry AU KE= 2.036769073977D-34 + Symmetry B1U KE= 3.201680987947D+02 + Symmetry B2U KE= 3.840390628764D+01 + Symmetry B3U KE= 3.840390628764D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -92.019494 121.178267 + 2 (SGU)--O -92.019492 121.179156 + 3 (SGG)--O -9.020631 18.716218 + 4 (SGU)--O -9.020376 18.714863 + 5 (SGG)--O -6.705341 17.573543 + 6 (SGU)--O -6.705341 17.591748 + 7 (PIU)--O -6.705274 17.592992 + 8 (PIU)--O -6.705274 17.592992 + 9 (PIG)--O -6.698986 17.593822 + 10 (PIG)--O -6.698132 17.593822 + 11 (SGG)--O -1.112559 2.299728 + 12 (SGU)--O -0.861697 2.598283 + 13 (SGG)--O -0.535267 2.089097 + 14 (PIU)--O -0.529888 1.608961 + 15 (PIU)--O -0.529888 1.608961 + 16 (PIG)--O -0.369411 1.997428 + 17 (PIG)--O -0.369411 1.997428 + 18 (SGU)--V 0.140013 1.891049 + 19 (SGG)--V 0.467376 1.444537 + 20 (PIU)--V 0.584232 1.538822 + 21 (PIU)--V 0.584232 1.538822 + 22 (SGG)--V 0.621002 2.849659 + 23 (SGU)--V 0.630042 2.985076 + 24 (PIU)--V 0.653150 2.872569 + 25 (PIU)--V 0.653150 2.872569 + 26 (PIG)--V 0.686668 2.771834 + 27 (PIG)--V 0.686668 2.771834 + 28 (DLTG)--V 0.704834 1.613587 + 29 (DLTG)--V 0.704834 1.613587 + 30 (DLTU)--V 0.816537 1.745183 + 31 (DLTU)--V 0.816537 1.745183 + 32 (SGU)--V 0.880425 3.219548 + 33 (SGG)--V 1.056465 2.998136 + 34 (PIG)--V 1.091822 2.047460 + 35 (PIG)--V 1.091822 2.047460 + 36 (SGU)--V 1.497536 3.040074 + Total kinetic energy from orbitals= 7.990546172371D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.028050 1.028050 -2.056101 + 2 Atom 1.028050 1.028050 -2.056101 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.0561 -84.298 -30.080 -28.119 0.0000 0.0000 1.0000 + 1 S(33) Bbb 1.0281 42.149 15.040 14.059 1.0000 0.0000 0.0000 + Bcc 1.0281 42.149 15.040 14.059 0.0000 1.0000 0.0000 + + Baa -2.0561 -84.298 -30.080 -28.119 0.0000 0.0000 1.0000 + 2 S(33) Bbb 1.0281 42.149 15.040 14.059 1.0000 0.0087 0.0000 + Bcc 1.0281 42.149 15.040 14.059 -0.0087 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:05:27 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\S2(3)\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\S\S,1,1.91215538\\Ver + sion=ES64L-G09RevD.01\State=3-SGG\HF=-795.0493352\MP2=-795.306255\MP3= + -795.3204208\PUHF=-795.0493352\PMP2-0=-795.306255\MP4SDQ=-795.3213316\ + CCSD=-795.3204626\CCSD(T)=-795.330909\RMSD=7.605e-09\PG=D*H [C*(S1.S1) + ]\\@ + + + THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED + IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. + ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE + DETERMINED TO MAKE THEM OTHERWISE. + + -- F. SCOTT FITZGERALD + Job cpu time: 0 days 0 hours 0 minutes 11.3 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:05:27 2019. diff --git a/G09/Molecules/VDZ/S2.xyz b/G09/Molecules/VDZ/S2.xyz new file mode 100644 index 0000000..308489a --- /dev/null +++ b/G09/Molecules/VDZ/S2.xyz @@ -0,0 +1,5 @@ +0,3 +S +S,1,R + +R=1.91215538 diff --git a/G09/Molecules/VDZ/SO.inp b/G09/Molecules/VDZ/SO.inp new file mode 100644 index 0000000..384eed1 --- /dev/null +++ b/G09/Molecules/VDZ/SO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/G09/Molecules/VDZ/SO.out b/G09/Molecules/VDZ/SO.out new file mode 100644 index 0000000..8bb47b0 --- /dev/null +++ b/G09/Molecules/VDZ/SO.out @@ -0,0 +1,1473 @@ + Entering Gaussian System, Link 0=g09 + Input=SO.inp + Output=SO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40016.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40017. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:05:27 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + S 1 OS + Variables: + OS 1.49682 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 32 + AtmWgt= 15.9949146 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 16.0000000 + Leave Link 101 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.496819 + --------------------------------------------------------------------- + Stoichiometry OS(3) + Framework group C*V[C*(OS)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 -0.997879 + 2 16 0 0.000000 0.000000 0.498940 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932 + Leave Link 202 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.885718729256 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.885718729256 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.885718729256 + 0.1185000000D+01 0.1000000000D+01 + Atom S2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 0.942859364628 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 0.942859364628 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 0.942859364628 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 0.942859364628 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 0.942859364628 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 0.942859364628 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.942859364628 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.942859364628 + 0.4790000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 13 alpha electrons 11 beta electrons + nuclear repulsion energy 45.2524186187 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 6.45D-02 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -471.923506441399 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + The electronic state of the initial guess is 3-SG. + Leave Link 401 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1014010. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -472.240329005164 + DIIS: error= 6.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -472.240329005164 IErMin= 1 ErrMin= 6.06D-02 + ErrMax= 6.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-01 BMatP= 1.49D-01 + IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.326 Goal= None Shift= 0.000 + GapD= 0.326 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.45D-02 MaxDP=1.75D-01 OVMax= 1.22D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -472.264675549316 Delta-E= -0.024346544152 Rises=F Damp=T + DIIS: error= 3.00D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -472.264675549316 IErMin= 2 ErrMin= 3.00D-02 + ErrMax= 3.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-02 BMatP= 1.49D-01 + IDIUse=3 WtCom= 7.00D-01 WtEn= 3.00D-01 + Coeff-Com: 0.130D+00 0.870D+00 + Coeff-En: 0.283D+00 0.717D+00 + Coeff: 0.176D+00 0.824D+00 + Gap= 0.318 Goal= None Shift= 0.000 + RMSDP=3.13D-03 MaxDP=3.70D-02 DE=-2.43D-02 OVMax= 6.28D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -472.328925178258 Delta-E= -0.064249628942 Rises=F Damp=F + DIIS: error= 1.03D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -472.328925178258 IErMin= 3 ErrMin= 1.03D-02 + ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-03 BMatP= 2.27D-02 + IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 + Coeff-Com: -0.111D+00 0.193D+00 0.918D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.999D-01 0.173D+00 0.927D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=1.54D-03 MaxDP=1.51D-02 DE=-6.42D-02 OVMax= 9.94D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -472.332365968985 Delta-E= -0.003440790727 Rises=F Damp=F + DIIS: error= 1.51D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -472.332365968985 IErMin= 4 ErrMin= 1.51D-03 + ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 3.52D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 + Coeff-Com: 0.340D-01-0.567D-01-0.162D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.335D-01-0.558D-01-0.159D+00 0.118D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.40D-04 MaxDP=3.05D-03 DE=-3.44D-03 OVMax= 2.85D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -472.332464030405 Delta-E= -0.000098061420 Rises=F Damp=F + DIIS: error= 7.95D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -472.332464030405 IErMin= 5 ErrMin= 7.95D-04 + ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 7.34D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03 + Coeff-Com: -0.884D-03-0.190D-02 0.860D-01-0.287D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.877D-03-0.188D-02 0.854D-01-0.285D+00 0.120D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.52D-04 MaxDP=1.58D-03 DE=-9.81D-05 OVMax= 2.04D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -472.332497494252 Delta-E= -0.000033463847 Rises=F Damp=F + DIIS: error= 4.18D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -472.332497494252 IErMin= 6 ErrMin= 4.18D-04 + ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-06 BMatP= 3.08D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 + Coeff-Com: 0.232D-02-0.421D-02 0.765D-02-0.263D-01-0.467D+00 0.149D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.231D-02-0.419D-02 0.761D-02-0.262D-01-0.465D+00 0.149D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.29D-04 MaxDP=1.15D-03 DE=-3.35D-05 OVMax= 1.49D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -472.332511248979 Delta-E= -0.000013754727 Rises=F Damp=F + DIIS: error= 2.83D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -472.332511248979 IErMin= 7 ErrMin= 2.83D-04 + ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 8.26D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 + Coeff-Com: 0.243D-02-0.419D-02 0.278D-02 0.222D-01-0.243D+00-0.304D-01 + Coeff-Com: 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.243D-02-0.417D-02 0.277D-02 0.221D-01-0.242D+00-0.303D-01 + Coeff: 0.125D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=8.89D-05 MaxDP=7.11D-04 DE=-1.38D-05 OVMax= 9.51D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -472.332516780029 Delta-E= -0.000005531050 Rises=F Damp=F + DIIS: error= 1.76D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -472.332516780029 IErMin= 8 ErrMin= 1.76D-04 + ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 4.18D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 + Coeff-Com: 0.115D-02-0.251D-02 0.442D-02 0.190D-02 0.746D-02-0.895D-01 + Coeff-Com: -0.270D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.115D-02-0.250D-02 0.441D-02 0.190D-02 0.745D-02-0.893D-01 + Coeff: -0.269D+00 0.135D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=5.04D-05 MaxDP=3.72D-04 DE=-5.53D-06 OVMax= 5.09D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -472.332518374163 Delta-E= -0.000001594134 Rises=F Damp=F + DIIS: error= 7.92D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -472.332518374163 IErMin= 9 ErrMin= 7.92D-05 + ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.37D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.199D-03-0.318D-03-0.417D-03 0.353D-02-0.408D-01 0.103D+00 + Coeff-Com: 0.657D-01-0.936D+00 0.180D+01 + Coeff: 0.199D-03-0.318D-03-0.417D-03 0.353D-02-0.408D-01 0.103D+00 + Coeff: 0.657D-01-0.936D+00 0.180D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=2.73D-05 MaxDP=1.93D-04 DE=-1.59D-06 OVMax= 2.56D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -472.332518687359 Delta-E= -0.000000313196 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -472.332518687359 IErMin=10 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-09 BMatP= 2.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.262D-04-0.514D-04-0.176D-04 0.620D-04 0.970D-03-0.120D-01 + Coeff-Com: 0.184D-01 0.551D-01-0.304D+00 0.124D+01 + Coeff: 0.262D-04-0.514D-04-0.176D-04 0.620D-04 0.970D-03-0.120D-01 + Coeff: 0.184D-01 0.551D-01-0.304D+00 0.124D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=4.16D-06 MaxDP=2.99D-05 DE=-3.13D-07 OVMax= 3.75D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -472.332518694030 Delta-E= -0.000000006671 Rises=F Damp=F + DIIS: error= 1.28D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -472.332518694030 IErMin=11 ErrMin= 1.28D-06 + ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 5.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.508D-05 0.632D-05 0.633D-04-0.960D-04 0.714D-03-0.296D-03 + Coeff-Com: -0.529D-02 0.177D-01 0.320D-02-0.294D+00 0.128D+01 + Coeff: -0.508D-05 0.632D-05 0.633D-04-0.960D-04 0.714D-03-0.296D-03 + Coeff: -0.529D-02 0.177D-01 0.320D-02-0.294D+00 0.128D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.82D-07 MaxDP=3.35D-06 DE=-6.67D-09 OVMax= 2.97D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -472.332518694087 Delta-E= -0.000000000056 Rises=F Damp=F + DIIS: error= 9.65D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -472.332518694087 IErMin=12 ErrMin= 9.65D-08 + ErrMax= 9.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-13 BMatP= 6.21D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-06 0.407D-07-0.918D-05 0.565D-05-0.452D-04 0.268D-04 + Coeff-Com: 0.277D-03-0.223D-02 0.370D-02 0.163D-01-0.108D+00 0.109D+01 + Coeff: 0.197D-06 0.407D-07-0.918D-05 0.565D-05-0.452D-04 0.268D-04 + Coeff: 0.277D-03-0.223D-02 0.370D-02 0.163D-01-0.108D+00 0.109D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.35D-08 MaxDP=1.64D-07 DE=-5.64D-11 OVMax= 7.39D-08 + + Cycle 13 Pass 1 IDiag 1: + E= -472.332518694087 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.15D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -472.332518694087 IErMin=13 ErrMin= 1.15D-08 + ErrMax= 1.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 3.29D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.479D-08-0.216D-07 0.483D-06 0.599D-06-0.487D-05 0.821D-05 + Coeff-Com: 0.643D-04-0.297D-04-0.307D-03 0.251D-02-0.904D-02-0.126D+00 + Coeff-Com: 0.113D+01 + Coeff: 0.479D-08-0.216D-07 0.483D-06 0.599D-06-0.487D-05 0.821D-05 + Coeff: 0.643D-04-0.297D-04-0.307D-03 0.251D-02-0.904D-02-0.126D+00 + Coeff: 0.113D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=8.27D-09 MaxDP=6.09D-08 DE= 0.00D+00 OVMax= 8.24D-08 + + SCF Done: E(ROHF) = -472.332518694 A.U. after 13 cycles + NFock= 13 Conv=0.83D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 4.722872972065D+02 PE=-1.214705133923D+03 EE= 2.248328994038D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.12D-04 + Largest core mixing into a valence orbital is 1.72D-04 + Largest valence mixing into a core orbital is 3.53D-04 + Largest core mixing into a valence orbital is 1.98D-04 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 13 NBE= 11 NFC= 6 NFV= 0 + NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21 + Singles contribution to E2= -0.8185998388D-02 + Leave Link 801 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33357441 + LASXX= 12179 LTotXX= 12179 LenRXX= 12179 + LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290 + NonZer= 116480 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 841365 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33357441 + LASXX= 9480 LTotXX= 9480 LenRXX= 77350 + LTotAB= 6190 MaxLAS= 77350 LenRXY= 6190 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 804436 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1257873526D-01 E2= -0.4142105991D-01 + alpha-beta T2 = 0.7497156267D-01 E2= -0.2187862405D+00 + beta-beta T2 = 0.2523391860D-01 E2= -0.5073850566D-01 + ANorm= 0.1057431396D+01 + E2 = -0.3191318045D+00 EUMP2 = -0.47265165049858D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.47233251869D+03 E(PMP2)= -0.47265165050D+03 + Leave Link 804 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= -0.21915433D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.1406265D-02 conv= 1.00D-05. + RLE energy= -0.3137526973 + E3= 0.75589422D-02 EROMP3= -0.47264409156D+03 + E4(SDQ)= -0.10870373D-01 ROMP4(SDQ)= -0.47265496193D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31365126 E(Corr)= -472.64616996 + NORM(A)= 0.10547726D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.0456415D-01 conv= 1.00D-05. + RLE energy= -0.3120606275 + DE(Corr)= -0.30543053 E(CORR)= -472.63794923 Delta= 8.22D-03 + NORM(A)= 0.10537869D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.9420128D-01 conv= 1.00D-05. + RLE energy= -0.3159886633 + DE(Corr)= -0.30825949 E(CORR)= -472.64077818 Delta=-2.83D-03 + NORM(A)= 0.10560361D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.3930176D-01 conv= 1.00D-05. + RLE energy= -0.3198652775 + DE(Corr)= -0.31244460 E(CORR)= -472.64496329 Delta=-4.19D-03 + NORM(A)= 0.10626449D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.9251226D-02 conv= 1.00D-05. + RLE energy= -0.3193925178 + DE(Corr)= -0.32106016 E(CORR)= -472.65357886 Delta=-8.62D-03 + NORM(A)= 0.10616417D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 8.4514226D-03 conv= 1.00D-05. + RLE energy= -0.3194042130 + DE(Corr)= -0.31920002 E(CORR)= -472.65171872 Delta= 1.86D-03 + NORM(A)= 0.10621030D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.2937427D-03 conv= 1.00D-05. + RLE energy= -0.3193750304 + DE(Corr)= -0.31939067 E(CORR)= -472.65190937 Delta=-1.91D-04 + NORM(A)= 0.10621493D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 8.4945236D-04 conv= 1.00D-05. + RLE energy= -0.3193884114 + DE(Corr)= -0.31939282 E(CORR)= -472.65191152 Delta=-2.15D-06 + NORM(A)= 0.10621599D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.4208449D-04 conv= 1.00D-05. + RLE energy= -0.3193863140 + DE(Corr)= -0.31938502 E(CORR)= -472.65190372 Delta= 7.80D-06 + NORM(A)= 0.10621600D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 8.7050103D-05 conv= 1.00D-05. + RLE energy= -0.3193871493 + DE(Corr)= -0.31938667 E(CORR)= -472.65190536 Delta=-1.64D-06 + NORM(A)= 0.10621605D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.0020394D-05 conv= 1.00D-05. + RLE energy= -0.3193868892 + DE(Corr)= -0.31938670 E(CORR)= -472.65190540 Delta=-3.69D-08 + NORM(A)= 0.10621608D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.0631766D-05 conv= 1.00D-05. + RLE energy= -0.3193870442 + DE(Corr)= -0.31938706 E(CORR)= -472.65190575 Delta=-3.52D-07 + NORM(A)= 0.10621609D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.9572811D-06 conv= 1.00D-05. + RLE energy= -0.3193870376 + DE(Corr)= -0.31938701 E(CORR)= -472.65190570 Delta= 4.83D-08 + NORM(A)= 0.10621610D+01 + CI/CC converged in 13 iterations to DelEn= 4.83D-08 Conv= 1.00D-07 ErrA1= 3.96D-06 Conv= 1.00D-05 + Largest amplitude= 8.96D-02 + Time for triples= 6.85 seconds. + T4(CCSD)= -0.11229554D-01 + T5(CCSD)= 0.63778344D-03 + CCSD(T)= -0.47266249747D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:05:55 2019, MaxMem= 33554432 cpu: 10.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + The electronic state is 3-SG. + Alpha occ. eigenvalues -- -92.06736 -20.63484 -9.06535 -6.75214 -6.75214 + Alpha occ. eigenvalues -- -6.74303 -1.43618 -0.94518 -0.65011 -0.65011 + Alpha occ. eigenvalues -- -0.62497 -0.40907 -0.40907 + Alpha virt. eigenvalues -- 0.17817 0.60553 0.61692 0.61692 0.69107 + Alpha virt. eigenvalues -- 0.71812 0.71812 0.80027 0.80027 1.01015 + Alpha virt. eigenvalues -- 1.23873 1.23873 1.41232 1.91575 2.88400 + Alpha virt. eigenvalues -- 2.88400 3.05176 3.05176 3.56685 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -92.06736 -20.63484 -9.06535 -6.75214 -6.75214 + 1 1 O 1S 0.00001 0.99726 -0.00014 0.00051 0.00000 + 2 2S 0.00001 0.01504 0.00039 -0.00081 0.00000 + 3 3S -0.00005 -0.00484 -0.00091 0.00036 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00011 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00002 0.00153 0.00007 -0.00109 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00012 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00008 -0.00162 -0.00169 0.00039 0.00000 + 10 6D 0 -0.00005 -0.00009 -0.00056 -0.00050 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00010 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 1.00126 0.00000 -0.27510 -0.00187 0.00000 + 16 2S -0.00450 -0.00004 1.03522 0.00697 0.00000 + 17 3S 0.00073 -0.00007 0.03295 -0.00127 0.00000 + 18 4S -0.00033 0.00179 -0.00872 -0.00017 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.99658 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PZ -0.00006 0.00001 -0.00593 0.99619 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.01026 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6PZ -0.00003 -0.00042 -0.00199 0.01137 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 -0.00029 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 7PZ -0.00002 -0.00123 -0.00013 -0.00035 0.00000 + 28 8D 0 0.00003 0.00017 0.00103 -0.00084 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00026 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.74303 -1.43618 -0.94518 -0.65011 -0.65011 + 1 1 O 1S 0.00000 -0.19511 0.10605 0.04174 0.00000 + 2 2S 0.00000 0.41727 -0.23287 -0.09097 0.00000 + 3 3S 0.00000 0.42328 -0.34586 -0.17902 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00011 0.00000 0.00000 0.00000 0.49043 + 6 4PZ 0.00000 0.12239 0.22167 0.46065 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY -0.00012 0.00000 0.00000 0.00000 0.35120 + 9 5PZ 0.00000 0.04962 0.11581 0.30894 0.00000 + 10 6D 0 0.00000 0.01706 0.01348 0.02299 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00010 0.00000 0.00000 0.00000 0.02874 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.03340 0.06886 -0.02069 0.00000 + 16 2S 0.00000 -0.11997 -0.24504 0.09381 0.00000 + 17 3S 0.00000 0.21019 0.46958 -0.11178 0.00000 + 18 4S 0.00000 0.11021 0.42795 -0.35737 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.99658 0.00000 0.00000 0.00000 -0.15087 + 21 5PZ 0.00000 0.07991 -0.02291 0.18415 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.01026 0.00000 0.00000 0.00000 0.34332 + 24 6PZ 0.00000 -0.14941 0.04625 -0.42462 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY -0.00029 0.00000 0.00000 0.00000 0.24664 + 27 7PZ 0.00000 -0.01758 0.05747 -0.16065 0.00000 + 28 8D 0 0.00000 0.05780 -0.00051 0.07564 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 -0.00026 0.00000 0.00000 0.00000 -0.07362 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.62497 -0.40907 -0.40907 0.17817 0.60553 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.07528 0.01268 + 2 2S 0.00000 0.00000 0.00000 0.08802 -0.03894 + 3 3S 0.00000 0.00000 0.00000 0.86392 -0.23095 + 4 4PX 0.49043 0.00000 -0.41309 0.00000 0.00000 + 5 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0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.06083 + 27 7PZ 0.00000 0.02942 + 28 8D 0 0.00000 -0.01320 0.00906 + 29 8D+1 0.00000 0.00000 0.00000 0.00542 + 30 8D-1 -0.01816 0.00000 0.00000 0.00000 0.00542 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09117 + 2 2S -0.04274 0.47369 + 3 3S -0.04837 0.43315 0.66172 + 4 4PX 0.00000 0.00000 0.00000 0.65169 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.65169 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.24882 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.24882 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 -0.00007 0.00000 0.00000 + 16 2S 0.00000 -0.00001 0.00167 0.00000 0.00000 + 17 3S 0.00009 -0.00226 -0.02751 0.00000 0.00000 + 18 4S 0.00072 -0.00837 -0.03022 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.00007 + 21 5PZ 0.00000 -0.00023 -0.00066 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00527 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00527 + 24 6PZ -0.00076 0.01233 0.00206 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00420 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00420 + 27 7PZ -0.00023 0.00466 -0.00175 0.00000 0.00000 + 28 8D 0 -0.00085 0.00984 0.00642 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.01377 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01377 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.55264 + 7 5PX 0.00000 0.38191 + 8 5PY 0.00000 0.00000 0.38191 + 9 5PZ 0.17450 0.00000 0.00000 0.22265 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00200 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00016 0.00000 + 16 2S -0.00033 0.00000 0.00000 -0.00221 -0.00010 + 17 3S 0.01887 0.00000 0.00000 0.02821 0.00173 + 18 4S -0.01290 0.00000 0.00000 -0.05059 -0.00006 + 19 5PX 0.00000 -0.00065 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.00065 0.00000 0.00000 + 21 5PZ -0.00208 0.00000 0.00000 -0.00870 -0.00022 + 22 6PX 0.00000 0.00959 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00959 0.00000 0.00000 + 24 6PZ 0.08153 0.00000 0.00000 0.10528 0.00409 + 25 7PX 0.00000 -0.00224 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.00224 0.00000 0.00000 + 27 7PZ 0.01296 0.00000 0.00000 0.01776 0.00000 + 28 8D 0 0.02163 0.00000 0.00000 0.00774 0.00092 + 29 8D+1 0.00000 0.02586 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.02586 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00168 + 12 6D-1 0.00000 0.00168 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.16899 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.16964 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.00306 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.00370 + 19 5PX -0.00003 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00146 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00146 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00083 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00083 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00095 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00095 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 2.30999 + 17 3S -0.04001 0.55654 + 18 4S -0.09542 0.44684 0.64617 + 19 5PX 0.00000 0.00000 0.00000 2.07935 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.07935 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.06627 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.06627 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.01615 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01615 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 2.06651 + 22 6PX 0.00000 0.52306 + 23 6PY 0.00000 0.00000 0.52306 + 24 6PZ -0.05294 0.00000 0.00000 0.40980 + 25 7PX 0.00000 0.26846 0.00000 0.00000 0.35769 + 26 7PY 0.00000 0.00000 0.26846 0.00000 0.00000 + 27 7PZ -0.00583 0.00000 0.00000 0.09184 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.35769 + 27 7PZ 0.00000 0.05885 + 28 8D 0 0.00000 0.00000 0.01813 + 29 8D+1 0.00000 0.00000 0.00000 0.01699 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01699 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99903 0.99952 0.99952 0.00000 + 2 2S 0.88005 0.44003 0.44003 0.00000 + 3 3S 0.99643 0.49821 0.49821 0.00000 + 4 4PX 0.92369 0.57214 0.35155 0.22059 + 5 4PY 0.92369 0.57214 0.35155 0.22059 + 6 4PZ 0.84682 0.42341 0.42341 0.00000 + 7 5PX 0.66329 0.38460 0.27869 0.10592 + 8 5PY 0.66329 0.38460 0.27869 0.10592 + 9 5PZ 0.49480 0.24740 0.24740 0.00000 + 10 6D 0 0.00837 0.00419 0.00419 0.00000 + 11 6D+1 0.00490 0.00230 0.00260 -0.00030 + 12 6D-1 0.00490 0.00230 0.00260 -0.00030 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 2.00008 1.00004 1.00004 0.00000 + 16 2S 2.00395 1.00197 1.00197 0.00000 + 17 3S 0.97944 0.48972 0.48972 0.00000 + 18 4S 0.89987 0.44994 0.44994 0.00000 + 19 5PX 1.99618 0.99881 0.99737 0.00144 + 20 5PY 1.99618 0.99881 0.99737 0.00144 + 21 5PZ 1.99584 0.99792 0.99792 0.00000 + 22 6PX 0.74157 0.54972 0.19186 0.35786 + 23 6PY 0.74157 0.54972 0.19186 0.35786 + 24 6PZ 0.65323 0.32662 0.32662 0.00000 + 25 7PX 0.61280 0.45376 0.15904 0.29473 + 26 7PY 0.61280 0.45376 0.15904 0.29473 + 27 7PZ 0.17827 0.08913 0.08913 0.00000 + 28 8D 0 0.06381 0.03191 0.03191 0.00000 + 29 8D+1 0.05757 0.03866 0.01891 0.01976 + 30 8D-1 0.05757 0.03866 0.01891 0.01976 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 8.102801 0.306455 + 2 S 0.306455 15.284290 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.916364 -0.263937 + 2 S -0.263937 1.611511 + Mulliken charges and spin densities: + 1 2 + 1 O -0.409256 0.652427 + 2 S 0.409256 1.347573 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.409256 0.652427 + 2 S 0.409256 1.347573 + Electronic spatial extent (au): = 82.2220 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.2327 Tot= 2.2327 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.3900 YY= -17.3900 ZZ= -18.4170 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3423 YY= 0.3423 ZZ= -0.6847 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.5865 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.8985 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.8985 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.3133 YYYY= -18.3133 ZZZZ= -66.0905 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.1044 XXZZ= -14.4285 YYZZ= -14.4285 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.525241861867D+01 E-N=-1.214705134021D+03 KE= 4.722872972065D+02 + Symmetry A1 KE= 3.894410517533D+02 + Symmetry A2 KE=-1.318055326129D-50 + Symmetry B1 KE= 4.142312272660D+01 + Symmetry B2 KE= 4.142312272660D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -92.067359 121.179466 + 2 O -20.634844 29.211043 + 3 O -9.065349 18.717282 + 4 O -6.752139 17.582252 + 5 O -6.752139 17.594059 + 6 O -6.743026 17.594059 + 7 O -1.436180 2.820704 + 8 O -0.945178 2.794454 + 9 O -0.650109 2.415325 + 10 O -0.650109 1.978307 + 11 O -0.624969 1.978307 + 12 O -0.409067 2.278390 + 13 O -0.409067 2.278390 + 14 V 0.178171 1.583843 + 15 V 0.605534 2.805899 + 16 V 0.616918 2.644127 + 17 V 0.616918 2.644127 + 18 V 0.691070 3.367898 + 19 V 0.718122 1.675405 + 20 V 0.718122 1.675405 + 21 V 0.800269 2.122614 + 22 V 0.800269 2.122614 + 23 V 1.010145 2.617214 + 24 V 1.238735 3.436912 + 25 V 1.238735 3.436912 + 26 V 1.412324 4.171357 + 27 V 1.915752 4.017687 + 28 V 2.884003 4.158767 + 29 V 2.884003 4.158767 + 30 V 3.051761 4.410632 + 31 V 3.051761 4.410632 + 32 V 3.566853 5.528240 + Total kinetic energy from orbitals= 4.768440775076D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.666443 0.666443 -1.332886 + 2 Atom 1.348820 1.348820 -2.697640 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.3329 96.447 34.415 32.171 0.0000 0.0000 1.0000 + 1 O(17) Bbb 0.6664 -48.223 -17.207 -16.086 0.0000 1.0000 0.0000 + Bcc 0.6664 -48.223 -17.207 -16.086 1.0000 0.0000 0.0000 + + Baa -2.6976 -110.601 -39.465 -36.892 0.0000 0.0000 1.0000 + 2 S(33) Bbb 1.3488 55.300 19.733 18.446 1.0000 0.0000 0.0000 + Bcc 1.3488 55.300 19.733 18.446 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:05:55 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O1S1(3)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\S,1,1.49681906\\V + ersion=ES64L-G09RevD.01\State=3-SG\HF=-472.3325187\MP2=-472.6516505\MP + 3=-472.6440916\PUHF=-472.3325187\PMP2-0=-472.6516505\MP4SDQ=-472.65496 + 19\CCSD=-472.6519057\CCSD(T)=-472.6624975\RMSD=8.267e-09\PG=C*V [C*(O1 + S1)]\\@ + + + QED = W**5 (WHICH WAS WHAT WE WANTED) + Job cpu time: 0 days 0 hours 0 minutes 12.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:05:55 2019. diff --git a/G09/Molecules/VDZ/SO.xyz b/G09/Molecules/VDZ/SO.xyz new file mode 100644 index 0000000..a33a9f8 --- /dev/null +++ b/G09/Molecules/VDZ/SO.xyz @@ -0,0 +1,5 @@ +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/G09/Molecules/VDZ/SO2.inp b/G09/Molecules/VDZ/SO2.inp new file mode 100644 index 0000000..1c7ffc8 --- /dev/null +++ b/G09/Molecules/VDZ/SO2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/G09/Molecules/VDZ/SO2.out b/G09/Molecules/VDZ/SO2.out new file mode 100644 index 0000000..e91f95f --- /dev/null +++ b/G09/Molecules/VDZ/SO2.out @@ -0,0 +1,2153 @@ + Entering Gaussian System, Link 0=g09 + Input=SO2.inp + Output=SO2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40018.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40019. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:05:55 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + S + O 1 SO + O 1 SO 2 OSO + Variables: + SO 1.44255 + OSO 119.22405 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 32 16 16 + AtmWgt= 31.9720718 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 16.0000000 8.0000000 8.0000000 + Leave Link 101 at Tue Mar 26 00:05:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.442554 + 3 8 0 1.258942 0.000000 -0.704292 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 S 0.000000 + 2 O 1.442554 0.000000 + 3 O 1.442554 2.488752 0.000000 + Stoichiometry O2S + Framework group C2V[C2(S),SGV(O2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.364860 + 2 8 0 0.000000 1.244376 -0.364860 + 3 8 0 0.000000 -1.244376 -0.364860 + --------------------------------------------------------------------- + Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071 + Leave Link 202 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 94 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.689485531503 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.689485531503 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.689485531503 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.689485531503 + 0.4790000000D+00 0.1000000000D+01 + Atom O2 Shell 9 S 7 bf 19 - 19 0.000000000000 2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 10 S 7 bf 20 - 20 0.000000000000 2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 11 S 1 bf 21 - 21 0.000000000000 2.351529695114 -0.689485531503 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 12 P 3 bf 22 - 24 0.000000000000 2.351529695114 -0.689485531503 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 13 P 1 bf 25 - 27 0.000000000000 2.351529695114 -0.689485531503 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 2.351529695114 -0.689485531503 + 0.1185000000D+01 0.1000000000D+01 + Atom O3 Shell 15 S 7 bf 33 - 33 0.000000000000 -2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O3 Shell 16 S 7 bf 34 - 34 0.000000000000 -2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O3 Shell 17 S 1 bf 35 - 35 0.000000000000 -2.351529695114 -0.689485531503 + 0.3023000000D+00 0.1000000000D+01 + Atom O3 Shell 18 P 3 bf 36 - 38 0.000000000000 -2.351529695114 -0.689485531503 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O3 Shell 19 P 1 bf 39 - 41 0.000000000000 -2.351529695114 -0.689485531503 + 0.2753000000D+00 0.1000000000D+01 + Atom O3 Shell 20 D 1 bf 42 - 46 0.000000000000 -2.351529695114 -0.689485531503 + 0.1185000000D+01 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of A1 symmetry. + There are 5 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 15 symmetry adapted cartesian basis functions of B2 symmetry. + There are 19 symmetry adapted basis functions of A1 symmetry. + There are 5 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 14 symmetry adapted basis functions of B2 symmetry. + 46 basis functions, 137 primitive gaussians, 49 cartesian basis functions + 16 alpha electrons 16 beta electrons + nuclear repulsion energy 107.5175357906 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 46 RedAO= T EigKep= 2.70D-02 NBF= 19 5 8 14 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 8 14 + Leave Link 302 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -546.887352489291 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) + (B2) (A1) (B1) (A2) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) + (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) + (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1477787. + IVT= 26531 IEndB= 26531 NGot= 33554432 MDV= 33218012 + LenX= 33218012 LenY= 33215170 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -547.007662874561 + DIIS: error= 5.95D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -547.007662874561 IErMin= 1 ErrMin= 5.95D-02 + ErrMax= 5.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-01 BMatP= 2.80D-01 + IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.408 Goal= None Shift= 0.000 + GapD= 0.408 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.09D-02 MaxDP=1.26D-01 OVMax= 2.04D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -547.078834754175 Delta-E= -0.071171879614 Rises=F Damp=F + DIIS: error= 4.07D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -547.078834754175 IErMin= 2 ErrMin= 4.07D-02 + ErrMax= 4.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-01 BMatP= 2.80D-01 + IDIUse=3 WtCom= 5.93D-01 WtEn= 4.07D-01 + Coeff-Com: 0.397D+00 0.603D+00 + Coeff-En: 0.332D+00 0.668D+00 + Coeff: 0.370D+00 0.630D+00 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=5.65D-03 MaxDP=6.03D-02 DE=-7.12D-02 OVMax= 1.03D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -547.175811101988 Delta-E= -0.096976347813 Rises=F Damp=F + DIIS: error= 8.50D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -547.175811101988 IErMin= 3 ErrMin= 8.50D-03 + ErrMax= 8.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 1.33D-01 + IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-02 + Coeff-Com: -0.373D-01 0.900D-01 0.947D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.341D-01 0.823D-01 0.952D+00 + Gap= 0.499 Goal= None Shift= 0.000 + RMSDP=1.00D-03 MaxDP=1.67D-02 DE=-9.70D-02 OVMax= 1.80D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -547.178459443294 Delta-E= -0.002648341307 Rises=F Damp=F + DIIS: error= 1.40D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -547.178459443294 IErMin= 4 ErrMin= 1.40D-03 + ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-05 BMatP= 3.06D-03 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 + Coeff-Com: 0.987D-02-0.553D-01-0.360D+00 0.141D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.974D-02-0.545D-01-0.355D+00 0.140D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=3.77D-04 MaxDP=5.08D-03 DE=-2.65D-03 OVMax= 5.77D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -547.178605171443 Delta-E= -0.000145728149 Rises=F Damp=F + DIIS: error= 3.36D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -547.178605171443 IErMin= 5 ErrMin= 3.36D-04 + ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 5.71D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 + Coeff-Com: -0.167D-02 0.162D-01 0.906D-01-0.574D+00 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.167D-02 0.162D-01 0.903D-01-0.572D+00 0.147D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=1.11D-04 MaxDP=9.44D-04 DE=-1.46D-04 OVMax= 2.05D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -547.178616644521 Delta-E= -0.000011473078 Rises=F Damp=F + DIIS: error= 5.05D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -547.178616644521 IErMin= 6 ErrMin= 5.05D-05 + ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 2.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.331D-03 0.754D-03 0.814D-02 0.495D-02-0.229D+00 0.122D+01 + Coeff: -0.331D-03 0.754D-03 0.814D-02 0.495D-02-0.229D+00 0.122D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=1.32D-04 DE=-1.15D-05 OVMax= 3.09D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -547.178616956643 Delta-E= -0.000000312122 Rises=F Damp=F + DIIS: error= 8.57D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -547.178616956643 IErMin= 7 ErrMin= 8.57D-06 + ErrMax= 8.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 1.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-03-0.591D-03-0.340D-02 0.179D-01-0.277D-01-0.102D+00 + Coeff-Com: 0.112D+01 + Coeff: 0.101D-03-0.591D-03-0.340D-02 0.179D-01-0.277D-01-0.102D+00 + Coeff: 0.112D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=3.78D-05 DE=-3.12D-07 OVMax= 2.42D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -547.178616962692 Delta-E= -0.000000006049 Rises=F Damp=F + DIIS: error= 1.68D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -547.178616962692 IErMin= 8 ErrMin= 1.68D-06 + ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 3.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-04-0.465D-04-0.415D-03-0.410D-03 0.110D-01-0.598D-01 + Coeff-Com: 0.560D-02 0.104D+01 + Coeff: 0.113D-04-0.465D-04-0.415D-03-0.410D-03 0.110D-01-0.598D-01 + Coeff: 0.560D-02 0.104D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=4.35D-07 MaxDP=4.44D-06 DE=-6.05D-09 OVMax= 5.29D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -547.178616962994 Delta-E= -0.000000000303 Rises=F Damp=F + DIIS: error= 4.74D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -547.178616962994 IErMin= 9 ErrMin= 4.74D-07 + ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 1.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.471D-05 0.283D-04 0.163D-03-0.455D-03-0.703D-03 0.127D-01 + Coeff-Com: -0.413D-01-0.206D+00 0.124D+01 + Coeff: -0.471D-05 0.283D-04 0.163D-03-0.455D-03-0.703D-03 0.127D-01 + Coeff: -0.413D-01-0.206D+00 0.124D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=1.65D-06 DE=-3.03D-10 OVMax= 2.00D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -547.178616963019 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 1.23D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -547.178616963019 IErMin=10 ErrMin= 1.23D-07 + ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-13 BMatP= 9.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-05-0.705D-05-0.436D-04 0.197D-03-0.289D-03-0.175D-02 + Coeff-Com: 0.161D-01 0.187D-01-0.478D+00 0.145D+01 + Coeff: 0.131D-05-0.705D-05-0.436D-04 0.197D-03-0.289D-03-0.175D-02 + Coeff: 0.161D-01 0.187D-01-0.478D+00 0.145D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=4.53D-08 MaxDP=5.23D-07 DE=-2.43D-11 OVMax= 7.70D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -547.178616963021 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.65D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -547.178616963021 IErMin=11 ErrMin= 2.65D-08 + ErrMax= 2.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 8.42D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.209D-06 0.122D-05 0.706D-05-0.397D-04 0.819D-04 0.136D-03 + Coeff-Com: -0.294D-02-0.117D-02 0.984D-01-0.425D+00 0.133D+01 + Coeff: -0.209D-06 0.122D-05 0.706D-05-0.397D-04 0.819D-04 0.136D-03 + Coeff: -0.294D-02-0.117D-02 0.984D-01-0.425D+00 0.133D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=1.07D-08 MaxDP=1.70D-07 DE=-2.61D-12 OVMax= 1.98D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -547.178616963019 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 6.81D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -547.178616963021 IErMin=12 ErrMin= 6.81D-09 + ErrMax= 6.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-15 BMatP= 2.90D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.360D-07 0.187D-06 0.715D-06-0.193D-05 0.190D-05 0.996D-04 + Coeff-Com: -0.665D-03-0.175D-02 0.210D-01-0.412D-01-0.226D+00 0.125D+01 + Coeff: -0.360D-07 0.187D-06 0.715D-06-0.193D-05 0.190D-05 0.996D-04 + Coeff: -0.665D-03-0.175D-02 0.210D-01-0.412D-01-0.226D+00 0.125D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=2.96D-09 MaxDP=5.32D-08 DE= 2.05D-12 OVMax= 5.64D-08 + + SCF Done: E(ROHF) = -547.178616963 A.U. after 12 cycles + NFock= 12 Conv=0.30D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.470255888892D+02 PE=-1.515485011249D+03 EE= 3.137632696058D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:05:57 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.42D-04 + Largest core mixing into a valence orbital is 1.75D-04 + Largest valence mixing into a core orbital is 3.42D-04 + Largest core mixing into a valence orbital is 1.75D-04 + Range of M.O.s used for correlation: 8 46 + NBasis= 46 NAE= 16 NBE= 16 NFC= 7 NFV= 0 + NROrb= 39 NOA= 9 NOB= 9 NVA= 30 NVB= 30 + Singles contribution to E2= -0.2633429079D-15 + Leave Link 801 at Tue Mar 26 00:05:57 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 33331418 + LASXX= 55372 LTotXX= 55372 LenRXX= 119105 + LTotAB= 63733 MaxLAS= 273780 LenRXY= 0 + NonZer= 174477 LenScr= 720896 LnRSAI= 273780 + LnScr1= 786432 LExtra= 0 Total= 1900213 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 9 LenV= 33331418 + LASXX= 55372 LTotXX= 55372 LenRXX= 93150 + LTotAB= 37778 MaxLAS= 273780 LenRXY= 0 + NonZer= 148522 LenScr= 720896 LnRSAI= 273780 + LnScr1= 786432 LExtra= 0 Total= 1874258 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2442461709D-01 E2= -0.7270554071D-01 + alpha-beta T2 = 0.1254669221D+00 E2= -0.3751152196D+00 + beta-beta T2 = 0.2442461709D-01 E2= -0.7270554071D-01 + ANorm= 0.1083658690D+01 + E2 = -0.5205263010D+00 EUMP2 = -0.54769914326400D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.54717861696D+03 E(PMP2)= -0.54769914326D+03 + Leave Link 804 at Tue Mar 26 00:05:58 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 7 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409495. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= -0.63108416D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6779458D-01 conv= 1.00D-05. + RLE energy= -0.5099876392 + E3= 0.17067280D-01 EROMP3= -0.54768207598D+03 + E4(SDQ)= -0.18492017D-01 ROMP4(SDQ)= -0.54770056800D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.50976986 E(Corr)= -547.68838683 + NORM(A)= 0.10787029D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.8591581D-01 conv= 1.00D-05. + RLE energy= -0.5037313131 + DE(Corr)= -0.49298168 E(CORR)= -547.67159864 Delta= 1.68D-02 + NORM(A)= 0.10764232D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.3276428D-01 conv= 1.00D-05. + RLE energy= -0.5120961633 + DE(Corr)= -0.50205252 E(CORR)= -547.68066948 Delta=-9.07D-03 + NORM(A)= 0.10804624D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1694315D-01 conv= 1.00D-05. + RLE energy= -0.5184690829 + DE(Corr)= -0.50242146 E(CORR)= -547.68103842 Delta=-3.69D-04 + NORM(A)= 0.10982386D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.8239361D-01 conv= 1.00D-05. + RLE energy= -0.5172432310 + DE(Corr)= -0.52440548 E(CORR)= -547.70302244 Delta=-2.20D-02 + NORM(A)= 0.10912714D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1836360D-02 conv= 1.00D-05. + RLE energy= -0.5172358656 + DE(Corr)= -0.51583206 E(CORR)= -547.69444903 Delta= 8.57D-03 + NORM(A)= 0.10926607D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1540759D-03 conv= 1.00D-05. + RLE energy= -0.5172891120 + DE(Corr)= -0.51730202 E(CORR)= -547.69591899 Delta=-1.47D-03 + NORM(A)= 0.10927956D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.5249210D-03 conv= 1.00D-05. + RLE energy= -0.5172940609 + DE(Corr)= -0.51729234 E(CORR)= -547.69590930 Delta= 9.69D-06 + NORM(A)= 0.10928031D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.6394666D-04 conv= 1.00D-05. + RLE energy= -0.5172898132 + DE(Corr)= -0.51728593 E(CORR)= -547.69590289 Delta= 6.40D-06 + NORM(A)= 0.10928044D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.5306637D-04 conv= 1.00D-05. + RLE energy= -0.5172898384 + DE(Corr)= -0.51729129 E(CORR)= -547.69590826 Delta=-5.36D-06 + NORM(A)= 0.10928027D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 7.7806619D-05 conv= 1.00D-05. + RLE energy= -0.5172895455 + DE(Corr)= -0.51728929 E(CORR)= -547.69590625 Delta= 2.01D-06 + NORM(A)= 0.10928028D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.9091028D-05 conv= 1.00D-05. + RLE energy= -0.5172900702 + DE(Corr)= -0.51729011 E(CORR)= -547.69590707 Delta=-8.20D-07 + NORM(A)= 0.10928031D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0311280D-05 conv= 1.00D-05. + RLE energy= -0.5172900179 + DE(Corr)= -0.51728995 E(CORR)= -547.69590691 Delta= 1.57D-07 + NORM(A)= 0.10928033D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.5295518D-06 conv= 1.00D-05. + RLE energy= -0.5172901090 + DE(Corr)= -0.51729009 E(CORR)= -547.69590706 Delta=-1.42D-07 + NORM(A)= 0.10928034D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.1159549D-06 conv= 1.00D-05. + RLE energy= -0.5172901216 + DE(Corr)= -0.51729010 E(CORR)= -547.69590706 Delta=-7.35D-09 + NORM(A)= 0.10928035D+01 + CI/CC converged in 15 iterations to DelEn=-7.35D-09 Conv= 1.00D-07 ErrA1= 2.12D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 15 15 17 17 -0.109767D+00 + Largest amplitude= 1.10D-01 + Time for triples= 21.30 seconds. + T4(CCSD)= -0.23462792D-01 + T5(CCSD)= 0.26606538D-02 + CCSD(T)= -0.54771670920D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 28.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) + (B2) (A1) (B1) (B2) (A2) (A1) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) + (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) + (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -92.18856 -20.61921 -20.61918 -9.17181 -6.85404 + Alpha occ. eigenvalues -- -6.85166 -6.84989 -1.49979 -1.39483 -0.86884 + Alpha occ. eigenvalues -- -0.68960 -0.68730 -0.65609 -0.52885 -0.50405 + Alpha occ. eigenvalues -- -0.48275 + Alpha virt. eigenvalues -- 0.01980 0.24265 0.24931 0.58272 0.58653 + Alpha virt. eigenvalues -- 0.63417 0.68379 0.77337 0.80080 0.82490 + Alpha virt. eigenvalues -- 0.98774 1.01041 1.21589 1.22332 1.30294 + Alpha virt. eigenvalues -- 1.30370 1.36002 1.53844 1.91557 2.06646 + Alpha virt. eigenvalues -- 2.89329 2.89573 2.90217 2.92413 2.96947 + Alpha virt. eigenvalues -- 3.06429 3.14582 3.29360 3.59923 3.69902 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -92.18856 -20.61921 -20.61918 -9.17181 -6.85404 + 1 1 S 1S 1.00127 0.00000 -0.00001 -0.27508 0.00000 + 2 2S -0.00450 0.00000 -0.00007 1.03522 0.00000 + 3 3S 0.00078 0.00000 -0.00015 0.03312 0.00000 + 4 4S -0.00026 0.00000 0.00337 -0.00767 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00002 0.00000 0.00000 0.99638 + 7 5PZ -0.00008 0.00000 0.00003 -0.00916 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00031 0.00000 0.00000 0.01047 + 10 6PZ -0.00004 0.00000 -0.00040 -0.00226 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00146 0.00000 0.00000 -0.00006 + 13 7PZ -0.00003 0.00000 -0.00143 0.00024 0.00000 + 14 8D 0 -0.00002 0.00000 0.00010 -0.00041 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00008 0.00000 0.00000 -0.00117 + 17 8D+2 -0.00006 0.00000 -0.00018 -0.00124 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00001 0.70510 0.70513 -0.00022 -0.00062 + 20 2S 0.00002 0.01081 0.01099 0.00034 0.00083 + 21 3S -0.00009 -0.00319 -0.00400 -0.00086 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0.81458 0.40729 0.40729 0.00000 + 37 4PY 0.89194 0.44597 0.44597 0.00000 + 38 4PZ 1.04289 0.52144 0.52144 0.00000 + 39 5PX 0.65828 0.32914 0.32914 0.00000 + 40 5PY 0.53281 0.26641 0.26641 0.00000 + 41 5PZ 0.67145 0.33573 0.33573 0.00000 + 42 6D 0 0.00310 0.00155 0.00155 0.00000 + 43 6D+1 0.00182 0.00091 0.00091 0.00000 + 44 6D-1 0.00607 0.00304 0.00304 0.00000 + 45 6D+2 0.00496 0.00248 0.00248 0.00000 + 46 6D-2 0.00510 0.00255 0.00255 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 S 14.168333 0.436877 0.436877 + 2 O 0.436877 8.067049 -0.024970 + 3 O 0.436877 -0.024970 8.067049 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 S 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 + 3 O 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 0.957912 0.000000 + 2 O -0.478956 0.000000 + 3 O -0.478956 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.957912 0.000000 + 2 O -0.478956 0.000000 + 3 O -0.478956 0.000000 + Electronic spatial extent (au): = 156.3483 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.2533 Tot= 2.2533 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.2958 YY= -28.0400 ZZ= -22.4948 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.3144 YY= -4.4298 ZZ= 1.1154 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3648 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.1822 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.5700 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.9870 YYYY= -130.6671 ZZZZ= -38.6856 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -22.8051 XXZZ= -8.9760 YYZZ= -26.8026 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.075175357906D+02 E-N=-1.515485011363D+03 KE= 5.470255888892D+02 + Symmetry A1 KE= 3.940490209354D+02 + Symmetry A2 KE= 4.295127533814D+00 + Symmetry B1 KE= 3.903761147666D+01 + Symmetry B2 KE= 1.096438289433D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -92.188557 121.180772 + 2 (B2)--O -20.619213 29.204192 + 3 (A1)--O -20.619184 29.204586 + 4 (A1)--O -9.171809 18.715902 + 5 (B2)--O -6.854036 17.587086 + 6 (B1)--O -6.851660 17.592521 + 7 (A1)--O -6.849887 17.605988 + 8 (A1)--O -1.499788 2.790710 + 9 (B2)--O -1.394833 2.974665 + 10 (A1)--O -0.868837 2.993315 + 11 (B2)--O -0.689603 2.682171 + 12 (A1)--O -0.687298 2.110123 + 13 (B1)--O -0.656093 1.926285 + 14 (B2)--O -0.528845 2.373801 + 15 (A2)--O -0.504052 2.147564 + 16 (A1)--O -0.482747 2.423115 + 17 (B1)--V 0.019802 2.257800 + 18 (A1)--V 0.242652 2.086600 + 19 (B2)--V 0.249312 1.567879 + 20 (A1)--V 0.582717 2.702838 + 21 (B1)--V 0.586528 2.656694 + 22 (A1)--V 0.634166 3.154058 + 23 (B2)--V 0.683792 3.086213 + 24 (B1)--V 0.773371 2.007379 + 25 (A1)--V 0.800797 2.086214 + 26 (A2)--V 0.824897 2.154675 + 27 (A1)--V 0.987741 2.618056 + 28 (B2)--V 1.010412 2.753757 + 29 (A1)--V 1.215889 3.370467 + 30 (A2)--V 1.223322 3.592369 + 31 (B1)--V 1.302943 3.663558 + 32 (B2)--V 1.303704 3.645458 + 33 (A1)--V 1.360023 4.206032 + 34 (B2)--V 1.538440 4.748993 + 35 (B2)--V 1.915574 4.194843 + 36 (A1)--V 2.066459 4.099729 + 37 (A2)--V 2.893287 4.149932 + 38 (B2)--V 2.895725 4.164505 + 39 (B1)--V 2.902175 4.172165 + 40 (A1)--V 2.924126 4.181629 + 41 (B2)--V 2.969466 4.339516 + 42 (B1)--V 3.064293 4.452722 + 43 (A2)--V 3.145820 4.492256 + 44 (A1)--V 3.293603 4.730676 + 45 (A1)--V 3.599235 5.565268 + 46 (B2)--V 3.699020 5.753525 + Total kinetic energy from orbitals= 5.470255888892D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O2S1\LOOS\26-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\S\O,1,1.44255426\O,1,1 + .44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\HF=-547. + 178617\MP2=-547.6991433\MP3=-547.682076\PUHF=-547.178617\PMP2-0=-547.6 + 991433\MP4SDQ=-547.700568\CCSD=-547.6959071\CCSD(T)=-547.7167092\RMSD= + 2.958e-09\PG=C02V [C2(S1),SGV(O2)]\\@ + + + BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. + -- E.P.WHIPPLE + Job cpu time: 0 days 0 hours 0 minutes 30.3 seconds. + File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:07:12 2019. diff --git a/G09/Molecules/VDZ/SO2.xyz b/G09/Molecules/VDZ/SO2.xyz new file mode 100644 index 0000000..871d47f --- /dev/null +++ b/G09/Molecules/VDZ/SO2.xyz @@ -0,0 +1,7 @@ +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/G09/Molecules/VDZ/Si2.inp b/G09/Molecules/VDZ/Si2.inp new file mode 100644 index 0000000..90cf0e9 --- /dev/null +++ b/G09/Molecules/VDZ/Si2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/G09/Molecules/VDZ/Si2.out b/G09/Molecules/VDZ/Si2.out new file mode 100644 index 0000000..ea22908 --- /dev/null +++ b/G09/Molecules/VDZ/Si2.out @@ -0,0 +1,1624 @@ + Entering Gaussian System, Link 0=g09 + Input=Si2.inp + Output=Si2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40024.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40025. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:07:12 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + Si 1 R + Variables: + R 2.27043 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 28 28 + AtmWgt= 27.9769284 27.9769284 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 14.0000000 14.0000000 + Leave Link 101 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 14 0 0.000000 0.000000 2.270428 + --------------------------------------------------------------------- + Stoichiometry Si2(3) + Framework group D*H[C*(Si.Si)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 1.135214 + 2 14 0 0.000000 0.000000 -1.135214 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 7.0086069 7.0086069 + Leave Link 202 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.145243533872 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.145243533872 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.145243533872 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.145243533872 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.145243533872 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.145243533872 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.145243533872 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.145243533872 + 0.2750000000D+00 0.1000000000D+01 + Atom Si2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.145243533872 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.145243533872 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.145243533872 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.145243533872 + 0.9243000000D-01 0.1000000000D+01 + Atom Si2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.145243533872 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.145243533872 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.145243533872 + 0.8768000000D-01 0.1000000000D+01 + Atom Si2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.145243533872 + 0.2750000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 15 alpha electrons 13 beta electrons + nuclear repulsion energy 45.6824591020 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 1.92D-02 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -577.061999085023 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) + (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) + (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1111824. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -577.736418995362 + DIIS: error= 3.89D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -577.736418995362 IErMin= 1 ErrMin= 3.89D-02 + ErrMax= 3.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-02 BMatP= 3.67D-02 + IDIUse=3 WtCom= 6.11D-01 WtEn= 3.89D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.149 Goal= None Shift= 0.000 + GapD= 0.149 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.21D-03 MaxDP=2.94D-02 OVMax= 3.38D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -577.745484837109 Delta-E= -0.009065841747 Rises=F Damp=T + DIIS: error= 1.97D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -577.745484837109 IErMin= 2 ErrMin= 1.97D-02 + ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-03 BMatP= 3.67D-02 + IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01 + Coeff-Com: -0.103D+01 0.203D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.827D+00 0.183D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=2.53D-03 MaxDP=1.71D-02 DE=-9.07D-03 OVMax= 8.38D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -577.755932174614 Delta-E= -0.010447337505 Rises=F Damp=F + DIIS: error= 3.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -577.755932174614 IErMin= 3 ErrMin= 3.34D-03 + ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 9.65D-03 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 + Coeff-Com: -0.466D+00 0.888D+00 0.578D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.450D+00 0.858D+00 0.592D+00 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=4.11D-04 MaxDP=3.75D-03 DE=-1.04D-02 OVMax= 3.20D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -577.756220522417 Delta-E= -0.000288347803 Rises=F Damp=F + DIIS: error= 1.60D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -577.756220522417 IErMin= 4 ErrMin= 1.60D-03 + ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 1.98D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 + Coeff-Com: 0.685D-03-0.198D-02-0.915D+00 0.192D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.674D-03-0.195D-02-0.901D+00 0.190D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=4.39D-04 MaxDP=3.74D-03 DE=-2.88D-04 OVMax= 3.63D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -577.756319009230 Delta-E= -0.000098486813 Rises=F Damp=F + DIIS: error= 7.99D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -577.756319009230 IErMin= 5 ErrMin= 7.99D-05 + ErrMax= 7.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 4.73D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.743D-02-0.129D-01 0.139D+00-0.349D+00 0.122D+01 + Coeff: 0.743D-02-0.129D-01 0.139D+00-0.349D+00 0.122D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=4.78D-05 MaxDP=6.13D-04 DE=-9.85D-05 OVMax= 3.28D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -577.756319568461 Delta-E= -0.000000559231 Rises=F Damp=F + DIIS: error= 2.25D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -577.756319568461 IErMin= 6 ErrMin= 2.25D-05 + ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 1.88D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.792D-03-0.173D-02-0.122D-01 0.452D-01-0.177D+00 0.114D+01 + Coeff: 0.792D-03-0.173D-02-0.122D-01 0.452D-01-0.177D+00 0.114D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=5.13D-06 MaxDP=3.92D-05 DE=-5.59D-07 OVMax= 1.36D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -577.756319583768 Delta-E= -0.000000015308 Rises=F Damp=F + DIIS: error= 4.24D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -577.756319583768 IErMin= 7 ErrMin= 4.24D-06 + ErrMax= 4.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 8.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D-03-0.594D-03-0.389D-02 0.110D-01-0.331D-01 0.178D-01 + Coeff-Com: 0.101D+01 + Coeff: 0.282D-03-0.594D-03-0.389D-02 0.110D-01-0.331D-01 0.178D-01 + Coeff: 0.101D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=6.86D-06 DE=-1.53D-08 OVMax= 3.79D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -577.756319584229 Delta-E= -0.000000000461 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -577.756319584229 IErMin= 8 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 2.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.289D-04 0.749D-04 0.142D-02-0.400D-02 0.156D-01-0.856D-01 + Coeff-Com: -0.879D-01 0.116D+01 + Coeff: -0.289D-04 0.749D-04 0.142D-02-0.400D-02 0.156D-01-0.856D-01 + Coeff: -0.879D-01 0.116D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=3.40D-07 MaxDP=2.75D-06 DE=-4.61D-10 OVMax= 1.82D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -577.756319584278 Delta-E= -0.000000000049 Rises=F Damp=F + DIIS: error= 1.50D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -577.756319584278 IErMin= 9 ErrMin= 1.50D-07 + ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-13 BMatP= 2.21D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-04 0.156D-04-0.313D-03 0.818D-03-0.360D-02 0.232D-01 + Coeff-Com: -0.558D-02-0.261D+00 0.125D+01 + Coeff: -0.101D-04 0.156D-04-0.313D-03 0.818D-03-0.360D-02 0.232D-01 + Coeff: -0.558D-02-0.261D+00 0.125D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=4.18D-08 MaxDP=5.24D-07 DE=-4.87D-11 OVMax= 5.89D-08 + + Cycle 10 Pass 1 IDiag 1: + E= -577.756319584279 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.68D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -577.756319584279 IErMin=10 ErrMin= 2.68D-08 + ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 3.70D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.727D-06 0.194D-05 0.401D-04-0.110D-03 0.469D-03-0.304D-02 + Coeff-Com: 0.342D-03 0.386D-01-0.280D+00 0.124D+01 + Coeff: -0.727D-06 0.194D-05 0.401D-04-0.110D-03 0.469D-03-0.304D-02 + Coeff: 0.342D-03 0.386D-01-0.280D+00 0.124D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=5.24D-09 MaxDP=4.93D-08 DE=-6.82D-13 OVMax= 4.04D-09 + + SCF Done: E(ROHF) = -577.756319584 A.U. after 10 cycles + NFock= 10 Conv=0.52D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 5.777324586795D+02 PE=-1.470309101000D+03 EE= 2.691378636340D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.52D-04 + Largest core mixing into a valence orbital is 1.74D-04 + Largest valence mixing into a core orbital is 2.65D-04 + Largest core mixing into a valence orbital is 1.86D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 15 NBE= 13 NFC= 10 NFV= 0 + NROrb= 26 NOA= 5 NOB= 3 NVA= 21 NVB= 23 + Singles contribution to E2= -0.1722185105D-02 + Leave Link 801 at Tue Mar 26 00:07:14 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33342613 + LASXX= 4769 LTotXX= 4769 LenRXX= 10489 + LTotAB= 5720 MaxLAS= 55510 LenRXY= 0 + NonZer= 15258 LenScr= 720896 LnRSAI= 55510 + LnScr1= 720896 LExtra= 0 Total= 1507791 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33342613 + LASXX= 3118 LTotXX= 3118 LenRXX= 5530 + LTotAB= 2412 MaxLAS= 33306 LenRXY= 0 + NonZer= 8648 LenScr= 720896 LnRSAI= 33306 + LnScr1= 720896 LExtra= 0 Total= 1480628 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2268135119D-01 E2= -0.2702091408D-01 + alpha-beta T2 = 0.6808633282D-01 E2= -0.9867720474D-01 + beta-beta T2 = 0.2808177070D-02 E2= -0.4274708498D-02 + ANorm= 0.1046690473D+01 + E2 = -0.1316950124D+00 EUMP2 = -0.57788801459670D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.57775631958D+03 E(PMP2)= -0.57788801460D+03 + Leave Link 804 at Tue Mar 26 00:07:14 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.32210544D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.7677711D-02 conv= 1.00D-05. + RLE energy= -0.1268202670 + E3= -0.27166864D-01 EROMP3= -0.57791518146D+03 + E4(SDQ)= -0.43797317D-02 ROMP4(SDQ)= -0.57791956119D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12662966 E(Corr)= -577.88294924 + NORM(A)= 0.10428775D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.4960561D-01 conv= 1.00D-05. + RLE energy= -0.1352236425 + DE(Corr)= -0.15308121 E(CORR)= -577.90940080 Delta=-2.65D-02 + NORM(A)= 0.10490071D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.7348072D-01 conv= 1.00D-05. + RLE energy= -0.1431803526 + DE(Corr)= -0.15529551 E(CORR)= -577.91161510 Delta=-2.21D-03 + NORM(A)= 0.10560462D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.9632746D-01 conv= 1.00D-05. + RLE energy= -0.1641154152 + DE(Corr)= -0.15768280 E(CORR)= -577.91400238 Delta=-2.39D-03 + NORM(A)= 0.10784030D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.0356690D-02 conv= 1.00D-05. + RLE energy= -0.1672560622 + DE(Corr)= -0.16360567 E(CORR)= -577.91992526 Delta=-5.92D-03 + NORM(A)= 0.10822957D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.7610956D-02 conv= 1.00D-05. + RLE energy= -0.1633282106 + DE(Corr)= -0.16444915 E(CORR)= -577.92076873 Delta=-8.43D-04 + NORM(A)= 0.10775777D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.3621629D-03 conv= 1.00D-05. + RLE energy= -0.1634536474 + DE(Corr)= -0.16339706 E(CORR)= -577.91971665 Delta= 1.05D-03 + NORM(A)= 0.10777667D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.9675587D-04 conv= 1.00D-05. + RLE energy= -0.1634306921 + DE(Corr)= -0.16343606 E(CORR)= -577.91975564 Delta=-3.90D-05 + NORM(A)= 0.10777396D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.1432276D-04 conv= 1.00D-05. + RLE energy= -0.1634283383 + DE(Corr)= -0.16342931 E(CORR)= -577.91974890 Delta= 6.74D-06 + NORM(A)= 0.10777362D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.5723301D-05 conv= 1.00D-05. + RLE energy= -0.1634282334 + DE(Corr)= -0.16342833 E(CORR)= -577.91974792 Delta= 9.81D-07 + NORM(A)= 0.10777358D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.4194573D-05 conv= 1.00D-05. + RLE energy= -0.1634283291 + DE(Corr)= -0.16342826 E(CORR)= -577.91974785 Delta= 6.93D-08 + NORM(A)= 0.10777360D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.1704605D-06 conv= 1.00D-05. + RLE energy= -0.1634283375 + DE(Corr)= -0.16342833 E(CORR)= -577.91974791 Delta=-6.42D-08 + NORM(A)= 0.10777360D+01 + CI/CC converged in 12 iterations to DelEn=-6.42D-08 Conv= 1.00D-07 ErrA1= 4.17D-06 Conv= 1.00D-05 + Largest amplitude= 9.62D-02 + Time for triples= 4.56 seconds. + T4(CCSD)= -0.75541735D-02 + T5(CCSD)= 0.11343635D-03 + CCSD(T)= -0.57792718865D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 8.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) + (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -68.80606 -68.80606 -6.15175 -6.15152 -4.25615 + Alpha occ. eigenvalues -- -4.25615 -4.25603 -4.25603 -4.25032 -4.24938 + Alpha occ. eigenvalues -- -0.72528 -0.49455 -0.30900 -0.30900 -0.30505 + Alpha virt. eigenvalues -- 0.01796 0.01796 0.16008 0.29697 0.38917 + Alpha virt. eigenvalues -- 0.38917 0.40894 0.45941 0.45941 0.46031 + Alpha virt. 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0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.00464 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00989 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.09875 + 27 6PY 0.00000 0.09875 + 28 6PZ 0.00000 0.00000 0.34228 + 29 7PX 0.07252 0.00000 0.00000 0.13347 + 30 7PY 0.00000 0.07252 0.00000 0.00000 0.13347 + 31 7PZ 0.00000 0.00000 0.17522 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.22970 + 32 8D 0 0.00000 0.00929 + 33 8D+1 0.00000 0.00000 0.00759 + 34 8D-1 0.00000 0.00000 0.00000 0.00759 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00005 1.00003 1.00003 0.00000 + 2 2S 2.00270 1.00135 1.00135 0.00000 + 3 3S 0.95651 0.47825 0.47825 0.00000 + 4 4S 0.88628 0.44314 0.44314 0.00000 + 5 5PX 1.98945 0.99541 0.99403 0.00138 + 6 5PY 1.98945 0.99541 0.99403 0.00138 + 7 5PZ 1.99359 0.99680 0.99680 0.00000 + 8 6PX 0.20152 0.19526 0.00626 0.18900 + 9 6PY 0.20152 0.19526 0.00626 0.18900 + 10 6PZ 0.64352 0.32176 0.32176 0.00000 + 11 7PX 0.28776 0.28805 -0.00029 0.28833 + 12 7PY 0.28776 0.28805 -0.00029 0.28833 + 13 7PZ 0.48337 0.24168 0.24168 0.00000 + 14 8D 0 0.03398 0.01699 0.01699 0.00000 + 15 8D+1 0.02128 0.02128 0.00000 0.02129 + 16 8D-1 0.02128 0.02128 0.00000 0.02129 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 2.00005 1.00003 1.00003 0.00000 + 20 2S 2.00270 1.00135 1.00135 0.00000 + 21 3S 0.95651 0.47825 0.47825 0.00000 + 22 4S 0.88628 0.44314 0.44314 0.00000 + 23 5PX 1.98945 0.99541 0.99403 0.00138 + 24 5PY 1.98945 0.99541 0.99403 0.00138 + 25 5PZ 1.99359 0.99680 0.99680 0.00000 + 26 6PX 0.20152 0.19526 0.00626 0.18900 + 27 6PY 0.20152 0.19526 0.00626 0.18900 + 28 6PZ 0.64352 0.32176 0.32176 0.00000 + 29 7PX 0.28776 0.28805 -0.00029 0.28833 + 30 7PY 0.28776 0.28805 -0.00029 0.28833 + 31 7PZ 0.48337 0.24168 0.24168 0.00000 + 32 8D 0 0.03398 0.01699 0.01699 0.00000 + 33 8D+1 0.02128 0.02128 0.00000 0.02129 + 34 8D-1 0.02128 0.02128 0.00000 0.02129 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Si 13.522954 0.477046 + 2 Si 0.477046 13.522954 + Atomic-Atomic Spin Densities. + 1 2 + 1 Si 0.739600 0.260400 + 2 Si 0.260400 0.739600 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.000000 1.000000 + 2 Si 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 1.000000 + 2 Si 0.000000 1.000000 + Electronic spatial extent (au): = 193.0307 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.2816 YY= -26.2816 ZZ= -33.7514 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4899 YY= 2.4899 ZZ= -4.9799 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -49.6247 YYYY= -49.6247 ZZZZ= -329.1170 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -16.5416 XXZZ= -54.3603 YYZZ= -54.3603 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.568245910203D+01 E-N=-1.470309100363D+03 KE= 5.777324586795D+02 + Symmetry AG KE= 2.403258101332D+02 + Symmetry B1G KE= 1.357019967456D-35 + Symmetry B2G KE= 2.438523168822D+01 + Symmetry B3G KE= 2.438523168822D+01 + Symmetry AU KE= 1.095656438660D-34 + Symmetry B1U KE= 2.382730717686D+02 + Symmetry B2U KE= 2.518155670060D+01 + Symmetry B3U KE= 2.518155670060D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -68.806063 92.242051 + 2 (SGU)--O -68.806060 92.242645 + 3 (SGG)--O -6.151750 13.259413 + 4 (SGU)--O -6.151524 13.256751 + 5 (SGG)--O -4.256145 12.197036 + 6 (PIU)--O -4.256145 12.192365 + 7 (PIU)--O -4.256033 12.192365 + 8 (PIG)--O -4.256033 12.192616 + 9 (PIG)--O -4.250319 12.192616 + 10 (SGU)--O -4.249379 12.213069 + 11 (SGG)--O -0.725282 1.331410 + 12 (SGU)--O -0.494545 1.424071 + 13 (SGG)--O -0.308998 1.132995 + 14 (PIU)--O -0.308998 0.796827 + 15 (PIU)--O -0.305054 0.796827 + 16 (PIG)--V 0.017965 0.796478 + 17 (PIG)--V 0.017965 0.796478 + 18 (SGU)--V 0.160076 0.898853 + 19 (SGG)--V 0.296966 0.946633 + 20 (PIU)--V 0.389172 1.004085 + 21 (PIU)--V 0.389172 1.004085 + 22 (SGG)--V 0.408941 1.580798 + 23 (SGU)--V 0.459406 1.665624 + 24 (DLTG)--V 0.459406 0.911197 + 25 (DLTG)--V 0.460310 0.911197 + 26 (PIU)--V 0.493836 1.704488 + 27 (PIU)--V 0.493836 1.704488 + 28 (PIG)--V 0.499966 2.011547 + 29 (PIG)--V 0.499966 2.011547 + 30 (SGU)--V 0.578477 1.840334 + 31 (DLTU)--V 0.578477 1.022672 + 32 (DLTU)--V 0.583091 1.022672 + 33 (SGG)--V 0.754332 1.625611 + 34 (PIG)--V 0.781740 1.247461 + 35 (PIG)--V 0.781740 1.247461 + 36 (SGU)--V 1.071815 2.332979 + Total kinetic energy from orbitals= 5.793261128416D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 Si(29) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.328524 0.328524 -0.657049 + 2 Atom 0.328524 0.328524 -0.657049 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6570 69.702 24.872 23.250 0.0000 0.0000 1.0000 + 1 Si(29) Bbb 0.3285 -34.851 -12.436 -11.625 1.0000 0.0000 0.0000 + Bcc 0.3285 -34.851 -12.436 -11.625 0.0000 1.0000 0.0000 + + Baa -0.6570 69.702 24.872 23.250 0.0000 0.0000 1.0000 + 2 Si(29) Bbb 0.3285 -34.851 -12.436 -11.625 1.0000 0.0000 0.0000 + Bcc 0.3285 -34.851 -12.436 -11.625 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Si2(3)\LOOS\26-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\Si,1,2.27042797\\ + Version=ES64L-G09RevD.01\State=3-SGG\HF=-577.7563196\MP2=-577.8880146\ + MP3=-577.9151815\PUHF=-577.7563196\PMP2-0=-577.8880146\MP4SDQ=-577.919 + 5612\CCSD=-577.9197479\CCSD(T)=-577.9271887\RMSD=5.245e-09\PG=D*H [C*( + Si1.Si1)]\\@ + + + KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN + THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT + MANY WOULD ENTER HER PORTALS. + -- DMITRI IVANOVICH MENDELEEV + "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, + AND CO. LONDON, 1891 + Job cpu time: 0 days 0 hours 0 minutes 10.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:07:36 2019. diff --git a/G09/Molecules/VDZ/Si2.xyz b/G09/Molecules/VDZ/Si2.xyz new file mode 100644 index 0000000..dda436d --- /dev/null +++ b/G09/Molecules/VDZ/Si2.xyz @@ -0,0 +1,5 @@ +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/G09/Molecules/VDZ/Si2H6.inp b/G09/Molecules/VDZ/Si2H6.inp new file mode 100644 index 0000000..7581e8a --- /dev/null +++ b/G09/Molecules/VDZ/Si2H6.inp @@ -0,0 +1,17 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/G09/Molecules/VDZ/Si2H6.out b/G09/Molecules/VDZ/Si2H6.out new file mode 100644 index 0000000..ddc5609 --- /dev/null +++ b/G09/Molecules/VDZ/Si2H6.out @@ -0,0 +1,3455 @@ + Entering Gaussian System, Link 0=g09 + Input=Si2H6.inp + Output=Si2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40026.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40027. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:07:36 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + Si 1 R + H 1 SIH 2 SICC + H 1 SIH 2 SICC 3 120. 0 + H 1 SIH 2 SICC 3 -120. 0 + H 2 SIH 1 SICC 3 180. 0 + H 2 SIH 1 SICC 6 120. 0 + H 2 SIH 1 SICC 6 -120. 0 + Variables: + SICC 110.49912 + SIH 1.48549 + R 2.35422 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 28 28 1 1 1 1 1 1 + AtmWgt= 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 14 0 0.000000 0.000000 2.354217 + 3 1 0 1.391424 0.000000 -0.520208 + 4 1 0 -0.695712 -1.205009 -0.520208 + 5 1 0 -0.695712 1.205009 -0.520208 + 6 1 0 -1.391424 0.000000 2.874425 + 7 1 0 0.695712 -1.205009 2.874425 + 8 1 0 0.695712 1.205009 2.874425 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Si 0.000000 + 2 Si 2.354217 0.000000 + 3 H 1.485489 3.193491 0.000000 + 4 H 1.485489 3.193491 2.410017 0.000000 + 5 H 1.485489 3.193491 2.410017 2.410017 0.000000 + 6 H 3.193491 1.485489 4.389508 3.668732 3.668732 + 7 H 3.193491 1.485489 3.668732 3.668732 4.389508 + 8 H 3.193491 1.485489 3.668732 4.389508 3.668732 + 6 7 8 + 6 H 0.000000 + 7 H 2.410017 0.000000 + 8 H 2.410017 2.410017 0.000000 + Stoichiometry H6Si2 + Framework group D3D[C3(Si.Si),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 1.177109 + 2 14 0 0.000000 0.000000 -1.177109 + 3 1 0 0.000000 1.391424 1.697317 + 4 1 0 -1.205009 -0.695712 1.697317 + 5 1 0 1.205009 -0.695712 1.697317 + 6 1 0 0.000000 -1.391424 -1.697317 + 7 1 0 -1.205009 0.695712 -1.697317 + 8 1 0 1.205009 0.695712 -1.697317 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.1679761 5.0135307 5.0135307 + Leave Link 202 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 130 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.224413109432 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.224413109432 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.224413109432 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.224413109432 + 0.2750000000D+00 0.1000000000D+01 + Atom Si2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.224413109432 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.224413109432 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.224413109432 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.224413109432 + 0.9243000000D-01 0.1000000000D+01 + Atom Si2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.224413109432 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.224413109432 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.224413109432 + 0.8768000000D-01 0.1000000000D+01 + Atom Si2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.224413109432 + 0.2750000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 2.629410702247 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 2.629410702247 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 2.629410702247 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 20 S 3 bf 42 - 42 -2.277136465129 -1.314705351124 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 21 S 1 bf 43 - 43 -2.277136465129 -1.314705351124 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 22 P 1 bf 44 - 46 -2.277136465129 -1.314705351124 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 23 S 3 bf 47 - 47 2.277136465129 -1.314705351124 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 24 S 1 bf 48 - 48 2.277136465129 -1.314705351124 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 25 P 1 bf 49 - 51 2.277136465129 -1.314705351124 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 26 S 3 bf 52 - 52 0.000000000000 -2.629410702247 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 27 S 1 bf 53 - 53 0.000000000000 -2.629410702247 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 28 P 1 bf 54 - 56 0.000000000000 -2.629410702247 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H7 Shell 29 S 3 bf 57 - 57 -2.277136465129 1.314705351124 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H7 Shell 30 S 1 bf 58 - 58 -2.277136465129 1.314705351124 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H7 Shell 31 P 1 bf 59 - 61 -2.277136465129 1.314705351124 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H8 Shell 32 S 3 bf 62 - 62 2.277136465129 1.314705351124 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H8 Shell 33 S 1 bf 63 - 63 2.277136465129 1.314705351124 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H8 Shell 34 P 1 bf 64 - 66 2.277136465129 1.314705351124 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + There are 23 symmetry adapted cartesian basis functions of AG symmetry. + There are 11 symmetry adapted cartesian basis functions of BG symmetry. + There are 11 symmetry adapted cartesian basis functions of AU symmetry. + There are 23 symmetry adapted cartesian basis functions of BU symmetry. + There are 22 symmetry adapted basis functions of AG symmetry. + There are 11 symmetry adapted basis functions of BG symmetry. + There are 11 symmetry adapted basis functions of AU symmetry. + There are 22 symmetry adapted basis functions of BU symmetry. + 66 basis functions, 184 primitive gaussians, 68 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 90.4437310430 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 66 RedAO= T EigKep= 7.13D-03 NBF= 22 11 11 22 + NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11 11 22 + Leave Link 302 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -580.850876174261 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A2U) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) + (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) + Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) + (EU) (EU) (EG) (EG) (A1G) (A2U) (A2U) (A1G) (EG) + (EG) (A2U) (EU) (EU) (A1U) (A2G) (EU) (EU) (EG) + (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U) + (EG) (EG) (EU) (EU) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3385309. + IVT= 33938 IEndB= 33938 NGot= 33554432 MDV= 32271187 + LenX= 32271187 LenY= 32266122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -581.299572920204 + DIIS: error= 3.57D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -581.299572920204 IErMin= 1 ErrMin= 3.57D-02 + ErrMax= 3.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-02 BMatP= 5.76D-02 + IDIUse=3 WtCom= 6.43D-01 WtEn= 3.57D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.540 Goal= None Shift= 0.000 + GapD= 0.540 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.24D-03 MaxDP=5.14D-02 OVMax= 4.40D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -581.337805867834 Delta-E= -0.038232947629 Rises=F Damp=F + DIIS: error= 3.33D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -581.337805867834 IErMin= 2 ErrMin= 3.33D-03 + ErrMax= 3.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-04 BMatP= 5.76D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02 + Coeff-Com: -0.576D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.557D-01 0.106D+01 + Gap= 0.544 Goal= None Shift= 0.000 + RMSDP=6.35D-04 MaxDP=6.63D-03 DE=-3.82D-02 OVMax= 1.27D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -581.338963046628 Delta-E= -0.001157178794 Rises=F Damp=F + DIIS: error= 8.62D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -581.338963046628 IErMin= 3 ErrMin= 8.62D-04 + ErrMax= 8.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 5.82D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.62D-03 + Coeff-Com: 0.987D-02-0.282D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.978D-02-0.279D+00 0.127D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.16D-04 MaxDP=1.88D-03 DE=-1.16D-03 OVMax= 4.79D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -581.339069601602 Delta-E= -0.000106554974 Rises=F Damp=F + DIIS: error= 2.45D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -581.339069601602 IErMin= 4 ErrMin= 2.45D-04 + ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.16D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 + Coeff-Com: 0.406D-03-0.176D-01-0.797D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.405D-03-0.176D-01-0.795D-01 0.110D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=4.50D-05 MaxDP=3.99D-04 DE=-1.07D-04 OVMax= 1.41D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -581.339073877037 Delta-E= -0.000004275435 Rises=F Damp=F + DIIS: error= 3.39D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -581.339073877037 IErMin= 5 ErrMin= 3.39D-05 + ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 1.14D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.363D-03 0.153D-01-0.586D-01-0.881D-01 0.113D+01 + Coeff: -0.363D-03 0.153D-01-0.586D-01-0.881D-01 0.113D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=8.62D-05 DE=-4.28D-06 OVMax= 2.74D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -581.339074072840 Delta-E= -0.000000195803 Rises=F Damp=F + DIIS: error= 6.13D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -581.339074072840 IErMin= 6 ErrMin= 6.13D-06 + ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 5.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.615D-04-0.243D-02 0.132D-01-0.151D-01-0.206D+00 0.121D+01 + Coeff: 0.615D-04-0.243D-02 0.132D-01-0.151D-01-0.206D+00 0.121D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=2.52D-05 DE=-1.96D-07 OVMax= 4.90D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -581.339074077034 Delta-E= -0.000000004194 Rises=F Damp=F + DIIS: error= 5.48D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -581.339074077034 IErMin= 7 ErrMin= 5.48D-07 + ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.625D-05 0.273D-03-0.193D-02 0.520D-02 0.256D-01-0.264D+00 + Coeff-Com: 0.123D+01 + Coeff: -0.625D-05 0.273D-03-0.193D-02 0.520D-02 0.256D-01-0.264D+00 + Coeff: 0.123D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.17D-07 MaxDP=2.35D-06 DE=-4.19D-09 OVMax= 5.47D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -581.339074077095 Delta-E= -0.000000000061 Rises=F Damp=F + DIIS: error= 7.91D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -581.339074077095 IErMin= 8 ErrMin= 7.91D-08 + ErrMax= 7.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 1.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.926D-06-0.368D-04 0.306D-03-0.103D-02-0.378D-02 0.477D-01 + Coeff-Com: -0.283D+00 0.124D+01 + Coeff: 0.926D-06-0.368D-04 0.306D-03-0.103D-02-0.378D-02 0.477D-01 + Coeff: -0.283D+00 0.124D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.53D-08 MaxDP=2.25D-07 DE=-6.12D-11 OVMax= 6.74D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -581.339074077098 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.07D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -581.339074077098 IErMin= 9 ErrMin= 1.07D-08 + ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-15 BMatP= 2.53D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.476D-07-0.424D-06-0.119D-04 0.102D-03-0.206D-04-0.256D-02 + Coeff-Com: 0.251D-01-0.275D+00 0.125D+01 + Coeff: -0.476D-07-0.424D-06-0.119D-04 0.102D-03-0.206D-04-0.256D-02 + Coeff: 0.251D-01-0.275D+00 0.125D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=4.65D-09 MaxDP=3.58D-08 DE=-3.07D-12 OVMax= 1.03D-07 + + SCF Done: E(ROHF) = -581.339074077 A.U. after 9 cycles + NFock= 9 Conv=0.46D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.813555160286D+02 PE=-1.566883794484D+03 EE= 3.137454733354D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.22D-04 + Largest core mixing into a valence orbital is 1.08D-04 + Largest valence mixing into a core orbital is 2.22D-04 + Largest core mixing into a valence orbital is 1.08D-04 + Range of M.O.s used for correlation: 11 66 + NBasis= 66 NAE= 17 NBE= 17 NFC= 10 NFV= 0 + NROrb= 56 NOA= 7 NOB= 7 NVA= 49 NVB= 49 + Singles contribution to E2= -0.4875981444D-16 + Leave Link 801 at Tue Mar 26 00:07:38 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33266496 + LASXX= 139337 LTotXX= 139337 LenRXX= 289241 + LTotAB= 149904 MaxLAS= 378280 LenRXY= 0 + NonZer= 428578 LenScr= 1179648 LnRSAI= 378280 + LnScr1= 1048576 LExtra= 0 Total= 2895745 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33266496 + LASXX= 139337 LTotXX= 139337 LenRXX= 254274 + LTotAB= 114937 MaxLAS= 378280 LenRXY= 0 + NonZer= 393611 LenScr= 1179648 LnRSAI= 378280 + LnScr1= 1048576 LExtra= 0 Total= 2860778 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7794396338D-02 E2= -0.1433822468D-01 + alpha-beta T2 = 0.8281987671D-01 E2= -0.1855215274D+00 + beta-beta T2 = 0.7794396338D-02 E2= -0.1433822468D-01 + ANorm= 0.1048049936D+01 + E2 = -0.2141979768D+00 EUMP2 = -0.58155327205388D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.58133907408D+03 E(PMP2)= -0.58155327205D+03 + Leave Link 804 at Tue Mar 26 00:07:39 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3272600. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.46886789D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.6160709D-02 conv= 1.00D-05. + RLE energy= -0.2099623152 + E3= -0.42565680D-01 EROMP3= -0.58159583773D+03 + E4(SDQ)= -0.78217410D-02 ROMP4(SDQ)= -0.58160365947D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20987687 E(Corr)= -581.54895094 + NORM(A)= 0.10459309D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.6532048D-01 conv= 1.00D-05. + RLE energy= -0.2265557007 + DE(Corr)= -0.25176835 E(CORR)= -581.59084242 Delta=-4.19D-02 + NORM(A)= 0.10535567D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.0481875D-01 conv= 1.00D-05. + RLE energy= -0.2311379047 + DE(Corr)= -0.25576455 E(CORR)= -581.59483863 Delta=-4.00D-03 + NORM(A)= 0.10562070D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5497758D-01 conv= 1.00D-05. + RLE energy= -0.2581316677 + DE(Corr)= -0.25711570 E(CORR)= -581.59618977 Delta=-1.35D-03 + NORM(A)= 0.10722464D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.0602712D-02 conv= 1.00D-05. + RLE energy= -0.2708207818 + DE(Corr)= -0.26403544 E(CORR)= -581.60310952 Delta=-6.92D-03 + NORM(A)= 0.10808822D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.9139101D-02 conv= 1.00D-05. + RLE energy= -0.2659449213 + DE(Corr)= -0.26719741 E(CORR)= -581.60627148 Delta=-3.16D-03 + NORM(A)= 0.10775394D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0375101D-03 conv= 1.00D-05. + RLE energy= -0.2659988388 + DE(Corr)= -0.26598720 E(CORR)= -581.60506128 Delta= 1.21D-03 + NORM(A)= 0.10775904D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.4097671D-04 conv= 1.00D-05. + RLE energy= -0.2660065613 + DE(Corr)= -0.26600302 E(CORR)= -581.60507710 Delta=-1.58D-05 + NORM(A)= 0.10775984D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.1995891D-05 conv= 1.00D-05. + RLE energy= -0.2660044556 + DE(Corr)= -0.26600502 E(CORR)= -581.60507909 Delta=-2.00D-06 + NORM(A)= 0.10775969D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3082638D-05 conv= 1.00D-05. + RLE energy= -0.2660044929 + DE(Corr)= -0.26600450 E(CORR)= -581.60507858 Delta= 5.16D-07 + NORM(A)= 0.10775969D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4148947D-06 conv= 1.00D-05. + RLE energy= -0.2660044817 + DE(Corr)= -0.26600449 E(CORR)= -581.60507857 Delta= 1.25D-08 + NORM(A)= 0.10775969D+01 + CI/CC converged in 11 iterations to DelEn= 1.25D-08 Conv= 1.00D-07 ErrA1= 4.41D-06 Conv= 1.00D-05 + Largest amplitude= 3.68D-02 + Time for triples= 60.21 seconds. + T4(CCSD)= -0.61432634D-02 + T5(CCSD)= 0.15067945D-03 + CCSD(T)= -0.58161107115D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:10:58 2019, MaxMem= 33554432 cpu: 67.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) + (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) + Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) + (EG) (EG) (A1G) (EG) (EG) (A2U) (A2U) (A1G) (EG) + (EG) (A2U) (EU) (EU) (A1U) (A2G) (EU) (EU) (EG) + (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U) + (EG) (EG) (EU) (EU) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -68.77864 -68.77864 -6.13008 -6.12998 -4.23598 + Alpha occ. eigenvalues -- -4.23585 -4.23585 -4.23577 -4.23577 -4.23534 + Alpha occ. eigenvalues -- -0.75963 -0.68141 -0.49898 -0.49898 -0.47154 + Alpha occ. eigenvalues -- -0.47154 -0.40468 + Alpha virt. eigenvalues -- 0.14078 0.14078 0.14982 0.17780 0.19369 + Alpha virt. eigenvalues -- 0.19369 0.22401 0.35268 0.40276 0.40276 + Alpha virt. eigenvalues -- 0.43561 0.43561 0.46388 0.46388 0.48032 + Alpha virt. eigenvalues -- 0.52396 0.62129 0.62129 0.62155 0.62155 + Alpha virt. eigenvalues -- 0.67300 0.69014 0.69014 0.72031 0.75863 + Alpha virt. eigenvalues -- 0.90851 1.08658 1.08658 1.12794 1.17907 + Alpha virt. eigenvalues -- 1.17907 1.48308 1.48319 1.57876 1.57876 + Alpha virt. eigenvalues -- 1.66058 1.66058 1.78289 1.78910 1.91055 + Alpha virt. eigenvalues -- 1.91055 1.91282 1.91282 2.12084 2.16294 + Alpha virt. eigenvalues -- 2.21788 2.21788 2.32391 2.32391 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O + Eigenvalues -- -68.77864 -68.77864 -6.13008 -6.12998 -4.23598 + 1 1 Si 1S 0.70770 0.70770 -0.18715 -0.18710 -0.00008 + 2 2S -0.00219 -0.00217 0.73024 0.73084 0.00021 + 3 3S 0.00048 0.00057 0.02433 0.02658 -0.00038 + 4 4S -0.00039 -0.00080 -0.01433 -0.02485 -0.00037 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.00012 -0.00001 0.70294 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00001 0.00001 -0.00014 -0.00029 0.01368 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00003 0.00015 -0.00132 0.00359 -0.00216 + 14 8D 0 -0.00004 -0.00003 -0.00052 -0.00006 -0.00016 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.70770 -0.70770 -0.18715 0.18710 -0.00008 + 20 2S -0.00219 0.00217 0.73024 -0.73084 0.00021 + 21 3S 0.00048 -0.00057 0.02433 -0.02658 -0.00038 + 22 4S -0.00039 0.00080 -0.01433 0.02485 -0.00037 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00012 -0.00001 -0.70294 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00001 0.00001 0.00014 -0.00029 -0.01368 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00003 0.00015 0.00132 0.00359 0.00216 + 32 8D 0 -0.00004 0.00003 -0.00052 0.00006 -0.00016 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024 + 38 2S 0.00009 0.00010 0.00324 0.00344 0.00007 + 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 3PY 0.00003 0.00003 0.00012 0.00011 -0.00020 + 41 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003 + 42 4 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024 + 43 2S 0.00009 0.00010 0.00324 0.00344 0.00007 + 44 3PX -0.00003 -0.00003 -0.00010 -0.00010 0.00017 + 45 3PY -0.00002 -0.00002 -0.00006 -0.00006 0.00010 + 46 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003 + 47 5 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024 + 48 2S 0.00009 0.00010 0.00324 0.00344 0.00007 + 49 3PX 0.00003 0.00003 0.00010 0.00010 -0.00017 + 50 3PY -0.00002 -0.00002 -0.00006 -0.00006 0.00010 + 51 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003 + 52 6 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024 + 53 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY -0.00003 0.00003 -0.00012 0.00011 0.00020 + 56 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003 + 57 7 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024 + 58 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007 + 59 3PX -0.00003 0.00003 -0.00010 0.00010 0.00017 + 60 3PY 0.00002 -0.00002 0.00006 -0.00006 -0.00010 + 61 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003 + 62 8 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024 + 63 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007 + 64 3PX 0.00003 -0.00003 0.00010 -0.00010 -0.00017 + 65 3PY 0.00002 -0.00002 0.00006 -0.00006 -0.00010 + 66 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003 + 6 7 8 9 10 + (EU)--O (EU)--O (EG)--O (EG)--O (A2U)--O + Eigenvalues -- -4.23585 -4.23585 -4.23577 -4.23577 -4.23534 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00003 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00013 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00052 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00279 + 5 5PX 0.00000 0.70312 0.00000 0.70313 0.00000 + 6 5PY 0.70312 0.00000 0.70313 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70321 + 8 6PX 0.00000 0.01336 0.00000 0.01348 0.00000 + 9 6PY 0.01336 0.00000 0.01348 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01417 + 11 7PX 0.00000 -0.00243 0.00000 -0.00343 0.00000 + 12 7PY -0.00243 0.00000 -0.00343 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00157 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00112 + 15 8D+1 0.00000 -0.00004 0.00000 -0.00020 0.00000 + 16 8D-1 -0.00004 0.00000 -0.00020 0.00000 0.00000 + 17 8D+2 0.00008 0.00000 0.00015 0.00000 0.00000 + 18 8D-2 0.00000 0.00008 0.00000 0.00015 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 + 20 2S 0.00000 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H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 63 2S 0.00000 0.00001 0.00024 0.00000 0.00000 + 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 51 52 53 54 55 + 51 3PZ 0.00027 + 52 6 H 1S 0.00000 0.35464 + 53 2S -0.00001 0.13818 0.12217 + 54 3PX 0.00000 0.00000 0.00000 0.00005 + 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00130 + 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 7 H 1S 0.00000 -0.00024 -0.00336 0.00001 0.00001 + 58 2S 0.00000 -0.00336 -0.00696 0.00007 -0.00005 + 59 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 60 3PY 0.00000 0.00002 0.00008 0.00000 0.00000 + 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8 H 1S 0.00000 -0.00024 -0.00336 0.00001 0.00001 + 63 2S -0.00001 -0.00336 -0.00696 0.00007 -0.00005 + 64 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 65 3PY 0.00000 0.00002 0.00008 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 3PZ 0.00027 + 57 7 H 1S 0.00000 0.35464 + 58 2S 0.00000 0.13818 0.12217 + 59 3PX 0.00000 0.00000 0.00000 0.00099 + 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 + 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8 H 1S 0.00000 -0.00024 -0.00336 0.00002 0.00000 + 63 2S 0.00000 -0.00336 -0.00696 0.00002 0.00000 + 64 3PX 0.00000 0.00002 0.00002 0.00000 0.00000 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 3PZ 0.00027 + 62 8 H 1S 0.00000 0.35464 + 63 2S 0.00000 0.13818 0.12217 + 64 3PX 0.00000 0.00000 0.00000 0.00099 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 + 66 3PZ 0.00027 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00007 1.00004 1.00004 0.00000 + 2 2S 2.00214 1.00107 1.00107 0.00000 + 3 3S 0.73763 0.36881 0.36881 0.00000 + 4 4S 0.45051 0.22525 0.22525 0.00000 + 5 5PX 1.99259 0.99630 0.99630 0.00000 + 6 5PY 1.99259 0.99630 0.99630 0.00000 + 7 5PZ 1.99234 0.99617 0.99617 0.00000 + 8 6PX 0.49581 0.24790 0.24790 0.00000 + 9 6PY 0.49581 0.24790 0.24790 0.00000 + 10 6PZ 0.52949 0.26475 0.26475 0.00000 + 11 7PX 0.25658 0.12829 0.12829 0.00000 + 12 7PY 0.25658 0.12829 0.12829 0.00000 + 13 7PZ 0.27991 0.13996 0.13996 0.00000 + 14 8D 0 0.05743 0.02871 0.02871 0.00000 + 15 8D+1 0.02570 0.01285 0.01285 0.00000 + 16 8D-1 0.02570 0.01285 0.01285 0.00000 + 17 8D+2 0.04916 0.02458 0.02458 0.00000 + 18 8D-2 0.04916 0.02458 0.02458 0.00000 + 19 2 Si 1S 2.00007 1.00004 1.00004 0.00000 + 20 2S 2.00214 1.00107 1.00107 0.00000 + 21 3S 0.73763 0.36881 0.36881 0.00000 + 22 4S 0.45051 0.22525 0.22525 0.00000 + 23 5PX 1.99259 0.99630 0.99630 0.00000 + 24 5PY 1.99259 0.99630 0.99630 0.00000 + 25 5PZ 1.99234 0.99617 0.99617 0.00000 + 26 6PX 0.49581 0.24790 0.24790 0.00000 + 27 6PY 0.49581 0.24790 0.24790 0.00000 + 28 6PZ 0.52949 0.26475 0.26475 0.00000 + 29 7PX 0.25658 0.12829 0.12829 0.00000 + 30 7PY 0.25658 0.12829 0.12829 0.00000 + 31 7PZ 0.27991 0.13996 0.13996 0.00000 + 32 8D 0 0.05743 0.02871 0.02871 0.00000 + 33 8D+1 0.02570 0.01285 0.01285 0.00000 + 34 8D-1 0.02570 0.01285 0.01285 0.00000 + 35 8D+2 0.04916 0.02458 0.02458 0.00000 + 36 8D-2 0.04916 0.02458 0.02458 0.00000 + 37 3 H 1S 0.72510 0.36255 0.36255 0.00000 + 38 2S 0.36550 0.18275 0.18275 0.00000 + 39 3PX 0.00075 0.00037 0.00037 0.00000 + 40 3PY 0.00980 0.00490 0.00490 0.00000 + 41 3PZ 0.00245 0.00122 0.00122 0.00000 + 42 4 H 1S 0.72510 0.36255 0.36255 0.00000 + 43 2S 0.36550 0.18275 0.18275 0.00000 + 44 3PX 0.00754 0.00377 0.00377 0.00000 + 45 3PY 0.00301 0.00150 0.00150 0.00000 + 46 3PZ 0.00245 0.00122 0.00122 0.00000 + 47 5 H 1S 0.72510 0.36255 0.36255 0.00000 + 48 2S 0.36550 0.18275 0.18275 0.00000 + 49 3PX 0.00754 0.00377 0.00377 0.00000 + 50 3PY 0.00301 0.00150 0.00150 0.00000 + 51 3PZ 0.00245 0.00122 0.00122 0.00000 + 52 6 H 1S 0.72510 0.36255 0.36255 0.00000 + 53 2S 0.36550 0.18275 0.18275 0.00000 + 54 3PX 0.00075 0.00037 0.00037 0.00000 + 55 3PY 0.00980 0.00490 0.00490 0.00000 + 56 3PZ 0.00245 0.00122 0.00122 0.00000 + 57 7 H 1S 0.72510 0.36255 0.36255 0.00000 + 58 2S 0.36550 0.18275 0.18275 0.00000 + 59 3PX 0.00754 0.00377 0.00377 0.00000 + 60 3PY 0.00301 0.00150 0.00150 0.00000 + 61 3PZ 0.00245 0.00122 0.00122 0.00000 + 62 8 H 1S 0.72510 0.36255 0.36255 0.00000 + 63 2S 0.36550 0.18275 0.18275 0.00000 + 64 3PX 0.00754 0.00377 0.00377 0.00000 + 65 3PY 0.00301 0.00150 0.00150 0.00000 + 66 3PZ 0.00245 0.00122 0.00122 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Si 12.135632 0.427106 0.398095 0.398095 0.398095 -0.022608 + 2 Si 0.427106 12.135632 -0.022608 -0.022608 -0.022608 0.398095 + 3 H 0.398095 -0.022608 0.754775 -0.013831 -0.013831 0.000506 + 4 H 0.398095 -0.022608 -0.013831 0.754775 -0.013831 0.000248 + 5 H 0.398095 -0.022608 -0.013831 -0.013831 0.754775 0.000248 + 6 H -0.022608 0.398095 0.000506 0.000248 0.000248 0.754775 + 7 H -0.022608 0.398095 0.000248 0.000248 0.000506 -0.013831 + 8 H -0.022608 0.398095 0.000248 0.000506 0.000248 -0.013831 + 7 8 + 1 Si -0.022608 -0.022608 + 2 Si 0.398095 0.398095 + 3 H 0.000248 0.000248 + 4 H 0.000248 0.000506 + 5 H 0.000506 0.000248 + 6 H -0.013831 -0.013831 + 7 H 0.754775 -0.013831 + 8 H -0.013831 0.754775 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 Si 0.000000 0.000000 + 2 Si 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.310803 0.000000 + 2 Si 0.310803 0.000000 + 3 H -0.103601 0.000000 + 4 H -0.103601 0.000000 + 5 H -0.103601 0.000000 + 6 H -0.103601 0.000000 + 7 H -0.103601 0.000000 + 8 H -0.103601 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + 2 Si 0.000000 0.000000 + Electronic spatial extent (au): = 314.1693 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -32.0227 YY= -32.0227 ZZ= -33.3555 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4442 YY= 0.4442 ZZ= -0.8885 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -85.5487 YYYY= -85.5487 ZZZZ= -365.4293 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.6600 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -28.5162 XXZZ= -80.6896 YYZZ= -80.6896 + XXYZ= 2.6600 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.044373104296D+01 E-N=-1.566883794454D+03 KE= 5.813555160286D+02 + Symmetry AG KE= 2.657936321961D+02 + Symmetry BG KE= 2.606163229425D+01 + Symmetry AU KE= 2.599974947126D+01 + Symmetry BU KE= 2.635005020670D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.778641 92.239890 + 2 (A2U)--O -68.778640 92.240172 + 3 (A1G)--O -6.130081 13.242294 + 4 (A2U)--O -6.129976 13.241944 + 5 (A1G)--O -4.235978 12.189680 + 6 (EU)--O -4.235852 12.196161 + 7 (EU)--O -4.235852 12.196161 + 8 (EG)--O -4.235772 12.196661 + 9 (EG)--O -4.235772 12.196661 + 10 (A2U)--O -4.235339 12.200552 + 11 (A1G)--O -0.759628 1.101876 + 12 (A2U)--O -0.681413 1.067708 + 13 (EU)--O -0.498980 0.803713 + 14 (EU)--O -0.498980 0.803713 + 15 (EG)--O -0.471541 0.834155 + 16 (EG)--O -0.471541 0.834155 + 17 (A1G)--O -0.404681 1.092260 + 18 (EU)--V 0.140783 0.564718 + 19 (EU)--V 0.140783 0.564718 + 20 (A2U)--V 0.149823 0.873685 + 21 (A1G)--V 0.177799 0.732625 + 22 (EG)--V 0.193692 0.496684 + 23 (EG)--V 0.193692 0.496684 + 24 (A2U)--V 0.224006 0.939784 + 25 (A1G)--V 0.352680 1.074712 + 26 (EU)--V 0.402756 1.283776 + 27 (EU)--V 0.402756 1.283776 + 28 (EG)--V 0.435612 1.238086 + 29 (EG)--V 0.435612 1.238086 + 30 (EU)--V 0.463881 0.888635 + 31 (EU)--V 0.463881 0.888635 + 32 (A2U)--V 0.480320 1.869002 + 33 (A1G)--V 0.523955 1.131887 + 34 (EU)--V 0.621294 1.285573 + 35 (EU)--V 0.621294 1.285573 + 36 (EG)--V 0.621555 1.517131 + 37 (EG)--V 0.621555 1.517131 + 38 (A1G)--V 0.673000 1.634891 + 39 (EG)--V 0.690143 1.157382 + 40 (EG)--V 0.690143 1.157382 + 41 (A2U)--V 0.720308 1.868063 + 42 (A2U)--V 0.758631 1.285621 + 43 (A1G)--V 0.908508 2.121994 + 44 (EG)--V 1.086582 2.015604 + 45 (EG)--V 1.086582 2.015604 + 46 (A2U)--V 1.127944 2.445665 + 47 (EU)--V 1.179069 2.151869 + 48 (EU)--V 1.179069 2.151869 + 49 (A1U)--V 1.483082 1.839570 + 50 (A2G)--V 1.483190 1.839574 + 51 (EU)--V 1.578762 1.937144 + 52 (EU)--V 1.578762 1.937144 + 53 (EG)--V 1.660578 2.023561 + 54 (EG)--V 1.660578 2.023561 + 55 (A2U)--V 1.782893 2.141539 + 56 (A1G)--V 1.789096 2.164171 + 57 (EU)--V 1.910552 2.283269 + 58 (EU)--V 1.910552 2.283269 + 59 (EG)--V 1.912821 2.290245 + 60 (EG)--V 1.912821 2.290245 + 61 (A1G)--V 2.120844 2.933373 + 62 (A2U)--V 2.162944 3.041091 + 63 (EG)--V 2.217882 3.061696 + 64 (EG)--V 2.217882 3.061696 + 65 (EU)--V 2.323909 3.267856 + 66 (EU)--V 2.323909 3.267856 + Total kinetic energy from orbitals= 5.813555160285D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 Si(29) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H6Si2\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\Si,1,2.35421744\H, + 1,1.48548901,2,110.49912192\H,1,1.48548901,2,110.49912192,3,120.,0\H,1 + ,1.48548901,2,110.49912192,3,-120.,0\H,2,1.48548901,1,110.49912192,3,1 + 80.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H,2,1.48548901,1,110.4991 + 2192,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-581.3390741\M + P2=-581.5532721\MP3=-581.5958377\PUHF=-581.3390741\PMP2-0=-581.5532721 + \MP4SDQ=-581.6036595\CCSD=-581.6050786\CCSD(T)=-581.6110711\RMSD=4.649 + e-09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@ + + + THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. + Job cpu time: 0 days 0 hours 1 minutes 9.7 seconds. + File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:10:59 2019. diff --git a/G09/Molecules/VDZ/Si2H6.xyz b/G09/Molecules/VDZ/Si2H6.xyz new file mode 100644 index 0000000..274aac7 --- /dev/null +++ b/G09/Molecules/VDZ/Si2H6.xyz @@ -0,0 +1,13 @@ +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/G09/Molecules/VDZ/SiH2_1A1.inp b/G09/Molecules/VDZ/SiH2_1A1.inp new file mode 100644 index 0000000..4aaf42c --- /dev/null +++ b/G09/Molecules/VDZ/SiH2_1A1.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/G09/Molecules/VDZ/SiH2_1A1.out b/G09/Molecules/VDZ/SiH2_1A1.out new file mode 100644 index 0000000..8d56f50 --- /dev/null +++ b/G09/Molecules/VDZ/SiH2_1A1.out @@ -0,0 +1,1263 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH2_1A1.inp + Output=SiH2_1A1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40041.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40042. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:10:59 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.52562 + A 45.67373 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 28 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.091384 0.000000 1.066015 + 3 1 0 -1.091384 0.000000 1.066015 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 Si 0.000000 + 2 H 1.525617 0.000000 + 3 H 1.525617 2.182768 0.000000 + Stoichiometry H2Si + Framework group C2V[C2(Si),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.133252 + 2 1 0 0.000000 1.091384 -0.932763 + 3 1 0 0.000000 -1.091384 -0.932763 + --------------------------------------------------------------------- + Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728 + Leave Link 202 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.251809438826 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.251809438826 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.251809438826 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.251809438826 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.251809438826 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.251809438826 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.251809438826 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.251809438826 + 0.2750000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.062416893914 -1.762666071784 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.062416893914 -1.762666071784 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.062416893914 -1.762666071784 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -2.062416893914 -1.762666071784 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -2.062416893914 -1.762666071784 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -2.062416893914 -1.762666071784 + 0.7270000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 13 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 9.9545476203 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 3.41D-02 NBF= 13 2 5 8 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 + Leave Link 302 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -289.738114231391 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) + Virtual (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B1) + (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:11:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=952004. + IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 + LenX= 33485906 LenY= 33484624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -290.003948254863 + DIIS: error= 2.83D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -290.003948254863 IErMin= 1 ErrMin= 2.83D-02 + ErrMax= 2.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.35D-02 + IDIUse=3 WtCom= 7.17D-01 WtEn= 2.83D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.360 Goal= None Shift= 0.000 + GapD= 0.360 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.78D-03 MaxDP=3.11D-02 OVMax= 3.04D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -290.010725220062 Delta-E= -0.006776965199 Rises=F Damp=T + DIIS: error= 1.41D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -290.010725220062 IErMin= 2 ErrMin= 1.41D-02 + ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-03 BMatP= 2.35D-02 + IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 + Coeff-Com: -0.107D+01 0.207D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.921D+00 0.192D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=3.14D-03 MaxDP=2.25D-02 DE=-6.78D-03 OVMax= 5.99D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -290.018322026253 Delta-E= -0.007596806191 Rises=F Damp=F + DIIS: error= 6.32D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.018322026253 IErMin= 3 ErrMin= 6.32D-04 + ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.39D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 + Coeff-Com: 0.299D+00-0.600D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.297D+00-0.596D+00 0.130D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=4.24D-04 MaxDP=4.97D-03 DE=-7.60D-03 OVMax= 2.37D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -290.018349625131 Delta-E= -0.000027598878 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.018349625131 IErMin= 4 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.05D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: -0.271D-01 0.567D-01-0.216D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.271D-01 0.567D-01-0.216D+00 0.119D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=6.43D-05 MaxDP=5.57D-04 DE=-2.76D-05 OVMax= 5.40D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -290.018350385720 Delta-E= -0.000000760589 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.018350385720 IErMin= 5 ErrMin= 1.96D-05 + ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 1.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D-02 0.495D-02 0.105D-01-0.289D+00 0.128D+01 + Coeff: -0.285D-02 0.495D-02 0.105D-01-0.289D+00 0.128D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=7.90D-05 DE=-7.61D-07 OVMax= 1.52D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -290.018350425076 Delta-E= -0.000000039356 Rises=F Damp=F + DIIS: error= 2.58D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.018350425076 IErMin= 6 ErrMin= 2.58D-06 + ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 8.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.920D-03-0.173D-02 0.203D-02 0.372D-01-0.310D+00 0.127D+01 + Coeff: 0.920D-03-0.173D-02 0.203D-02 0.372D-01-0.310D+00 0.127D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=1.26D-05 DE=-3.94D-08 OVMax= 2.30D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -290.018350426010 Delta-E= -0.000000000934 Rises=F Damp=F + DIIS: error= 3.77D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.018350426010 IErMin= 7 ErrMin= 3.77D-07 + ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 2.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-03 0.249D-03-0.607D-03-0.126D-02 0.345D-01-0.245D+00 + Coeff-Com: 0.121D+01 + Coeff: -0.129D-03 0.249D-03-0.607D-03-0.126D-02 0.345D-01-0.245D+00 + Coeff: 0.121D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=1.96D-07 MaxDP=1.53D-06 DE=-9.34D-10 OVMax= 2.28D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -290.018350426020 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 5.15D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.018350426020 IErMin= 8 ErrMin= 5.15D-08 + ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-14 BMatP= 2.83D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D-04-0.570D-04 0.165D-03 0.123D-04-0.753D-02 0.607D-01 + Coeff-Com: -0.347D+00 0.129D+01 + Coeff: 0.293D-04-0.570D-04 0.165D-03 0.123D-04-0.753D-02 0.607D-01 + Coeff: -0.347D+00 0.129D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=5.34D-08 MaxDP=7.27D-07 DE=-9.95D-12 OVMax= 3.68D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -290.018350426021 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.08D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.018350426021 IErMin= 9 ErrMin= 1.08D-08 + ErrMax= 1.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-15 BMatP= 4.31D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.330D-05 0.645D-05-0.238D-04 0.215D-04 0.117D-02-0.101D-01 + Coeff-Com: 0.634D-01-0.385D+00 0.133D+01 + Coeff: -0.330D-05 0.645D-05-0.238D-04 0.215D-04 0.117D-02-0.101D-01 + Coeff: 0.634D-01-0.385D+00 0.133D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=9.86D-09 MaxDP=1.18D-07 DE=-4.55D-13 OVMax= 6.83D-08 + + SCF Done: E(ROHF) = -290.018350426 A.U. after 9 cycles + NFock= 9 Conv=0.99D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.899745657871D+02 PE=-7.115702439802D+02 EE= 1.216227801468D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:11:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 9.71D-05 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 9.71D-05 + Range of M.O.s used for correlation: 6 28 + NBasis= 28 NAE= 8 NBE= 8 NFC= 5 NFV= 0 + NROrb= 23 NOA= 3 NOB= 3 NVA= 20 NVB= 20 + Singles contribution to E2= -0.2871589085D-16 + Leave Link 801 at Tue Mar 26 00:11:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 3 LenV= 33363326 + LASXX= 4256 LTotXX= 4256 LenRXX= 9392 + LTotAB= 5136 MaxLAS= 23805 LenRXY= 0 + NonZer= 13648 LenScr= 720896 LnRSAI= 23805 + LnScr1= 720896 LExtra= 0 Total= 1474989 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33363326 + LASXX= 4256 LTotXX= 4256 LenRXX= 8068 + LTotAB= 3812 MaxLAS= 23805 LenRXY= 0 + NonZer= 12324 LenScr= 720896 LnRSAI= 23805 + LnScr1= 720896 LExtra= 0 Total= 1473665 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2522890225D-02 E2= -0.4566848637D-02 + alpha-beta T2 = 0.4176596270D-01 E2= -0.7919927808D-01 + beta-beta T2 = 0.2522890225D-02 E2= -0.4566848637D-02 + ANorm= 0.1023138184D+01 + E2 = -0.8833297535D-01 EUMP2 = -0.29010668340137D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29001835043D+03 E(PMP2)= -0.29010668340D+03 + Leave Link 804 at Tue Mar 26 00:11:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.23232811D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9791408D-02 conv= 1.00D-05. + RLE energy= -0.0864819083 + E3= -0.21342123D-01 EROMP3= -0.29012802552D+03 + E4(SDQ)= -0.51413163D-02 ROMP4(SDQ)= -0.29013316684D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.86442288E-01 E(Corr)= -290.10479271 + NORM(A)= 0.10220218D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.0140178D-01 conv= 1.00D-05. + RLE energy= -0.0898287286 + DE(Corr)= -0.10736771 E(CORR)= -290.12571813 Delta=-2.09D-02 + NORM(A)= 0.10239358D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.8018932D-01 conv= 1.00D-05. + RLE energy= -0.0963826444 + DE(Corr)= -0.10831202 E(CORR)= -290.12666245 Delta=-9.44D-04 + NORM(A)= 0.10284908D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.3740271D-01 conv= 1.00D-05. + RLE energy= -0.1113414816 + DE(Corr)= -0.11039998 E(CORR)= -290.12875041 Delta=-2.09D-03 + NORM(A)= 0.10418174D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.7463408D-02 conv= 1.00D-05. + RLE energy= -0.1202909576 + DE(Corr)= -0.11514670 E(CORR)= -290.13349713 Delta=-4.75D-03 + NORM(A)= 0.10516468D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.3631476D-02 conv= 1.00D-05. + RLE energy= -0.1167308091 + DE(Corr)= -0.11787594 E(CORR)= -290.13622637 Delta=-2.73D-03 + NORM(A)= 0.10476638D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.0042163D-03 conv= 1.00D-05. + RLE energy= -0.1168418661 + DE(Corr)= -0.11679254 E(CORR)= -290.13514297 Delta= 1.08D-03 + NORM(A)= 0.10478761D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.9448882D-04 conv= 1.00D-05. + RLE energy= -0.1168450246 + DE(Corr)= -0.11683754 E(CORR)= -290.13518797 Delta=-4.50D-05 + NORM(A)= 0.10478920D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.0688107D-04 conv= 1.00D-05. + RLE energy= -0.1168358197 + DE(Corr)= -0.11683959 E(CORR)= -290.13519002 Delta=-2.05D-06 + NORM(A)= 0.10478763D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.9657991D-05 conv= 1.00D-05. + RLE energy= -0.1168356219 + DE(Corr)= -0.11683577 E(CORR)= -290.13518619 Delta= 3.83D-06 + NORM(A)= 0.10478757D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 6.4367900D-06 conv= 1.00D-05. + RLE energy= -0.1168357605 + DE(Corr)= -0.11683569 E(CORR)= -290.13518612 Delta= 7.29D-08 + NORM(A)= 0.10478760D+01 + CI/CC converged in 11 iterations to DelEn= 7.29D-08 Conv= 1.00D-07 ErrA1= 6.44D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 8 8 9 9 -0.106230D+00 + Largest amplitude= 1.06D-01 + Time for triples= 1.19 seconds. + T4(CCSD)= -0.22988711D-02 + T5(CCSD)= 0.52486692D-04 + CCSD(T)= -0.29013743250D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:11:08 2019, MaxMem= 33554432 cpu: 3.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) + Virtual (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) + (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -68.80509 -6.14985 -4.25338 -4.25115 -4.25003 + Alpha occ. eigenvalues -- -0.67415 -0.45362 -0.33779 + Alpha virt. eigenvalues -- 0.01024 0.15403 0.20625 0.39093 0.42413 + Alpha virt. eigenvalues -- 0.46220 0.48321 0.52475 0.53152 0.53589 + Alpha virt. eigenvalues -- 0.60761 0.65972 0.89481 1.06785 1.58721 + Alpha virt. eigenvalues -- 1.63680 1.71792 1.81282 2.17000 2.20544 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O + Eigenvalues -- -68.80509 -6.14985 -4.25338 -4.25115 -4.25003 + 1 1 Si 1S 1.00085 -0.26481 0.00000 0.00000 -0.00189 + 2 2S -0.00315 1.03255 0.00000 0.00000 0.00724 + 3 3S 0.00060 0.03100 0.00000 0.00000 -0.00173 + 4 4S -0.00043 -0.01565 0.00000 0.00000 0.00177 + 5 5PX 0.00000 0.00000 0.99384 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.99456 0.00000 + 7 5PZ -0.00006 -0.00638 0.00000 0.00000 0.99486 + 8 6PX 0.00000 0.00000 0.02141 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 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-0.00393 + 23 3PZ -0.00144 -0.00033 0.00000 0.00722 0.00411 + 24 3 H 1S 0.03311 -0.01252 0.00000 -0.01355 -0.02128 + 25 2S 0.02347 -0.00828 0.00000 -0.02128 -0.01724 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00089 -0.00059 0.00000 0.00169 0.00035 + 28 3PZ 0.00144 -0.00033 0.00000 -0.00099 -0.00171 + 21 22 23 24 25 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00030 + 23 3PZ 0.00000 -0.00030 0.00037 + 24 3 H 1S 0.00000 -0.00169 -0.00099 0.17523 + 25 2S 0.00000 -0.00035 -0.00171 0.11255 0.07763 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00016 0.00008 0.00674 0.00393 + 28 3PZ 0.00000 -0.00008 0.00001 0.00722 0.00411 + 26 27 28 + 26 3PX 0.00000 + 27 3PY 0.00000 0.00030 + 28 3PZ 0.00000 0.00030 0.00037 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15187 + 2 2S -0.15290 2.26780 + 3 3S -0.00140 -0.03604 0.49587 + 4 4S 0.00248 -0.07589 0.41057 0.58659 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.97544 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01249 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00058 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00003 -0.00149 0.02461 -0.00921 0.00000 + 20 2S -0.00003 0.00140 -0.00219 -0.05621 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00014 0.00145 0.00024 0.00000 + 23 3PZ 0.00000 -0.00018 0.00193 0.00079 0.00000 + 24 3 H 1S 0.00003 -0.00149 0.02461 -0.00921 0.00000 + 25 2S -0.00003 0.00140 -0.00219 -0.05621 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00014 0.00145 0.00024 0.00000 + 28 3PZ 0.00000 -0.00018 0.00193 0.00079 0.00000 + 6 7 8 9 10 + 6 5PY 2.02522 + 7 5PZ 0.00000 2.04333 + 8 6PX 0.00000 0.00000 0.00092 + 9 6PY -0.01919 0.00000 0.00000 0.22346 + 10 6PZ 0.00000 -0.03188 0.00000 0.00000 0.32293 + 11 7PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 12 7PY -0.00462 0.00000 0.00000 0.07177 0.00000 + 13 7PZ 0.00000 -0.00988 0.00000 0.00000 0.16936 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00218 -0.00188 0.00000 0.05496 0.04709 + 20 2S -0.00214 -0.00187 0.00000 0.03954 0.03571 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY -0.00004 -0.00009 0.00000 0.00059 0.00179 + 23 3PZ -0.00011 -0.00001 0.00000 0.00210 0.00027 + 24 3 H 1S -0.00218 -0.00188 0.00000 0.05496 0.04709 + 25 2S -0.00214 -0.00187 0.00000 0.03954 0.03571 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY -0.00004 -0.00009 0.00000 0.00059 0.00179 + 28 3PZ -0.00011 -0.00001 0.00000 0.00210 0.00027 + 11 12 13 14 15 + 11 7PX 0.00003 + 12 7PY 0.00000 0.05744 + 13 7PZ 0.00000 0.00000 0.23010 + 14 8D 0 0.00000 0.00000 0.00000 0.00227 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.03384 0.03971 0.00179 0.00000 + 20 2S 0.00000 0.03363 0.04668 0.00059 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00015 0.00048 0.00018 0.00000 + 23 3PZ 0.00000 0.00046 -0.00003 -0.00006 0.00000 + 24 3 H 1S 0.00000 0.03384 0.03971 0.00179 0.00000 + 25 2S 0.00000 0.03363 0.04668 0.00059 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00015 0.00048 0.00018 0.00000 + 28 3PZ 0.00000 0.00046 -0.00003 -0.00006 0.00000 + 16 17 18 19 20 + 16 8D-1 0.02323 + 17 8D+2 0.00000 0.00455 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.02602 0.00504 0.00000 0.35045 + 20 2S 0.00890 0.00161 0.00000 0.15416 0.15526 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00027 -0.00004 0.00000 0.00000 0.00000 + 23 3PZ 0.00040 0.00012 0.00000 0.00000 0.00000 + 24 3 H 1S 0.02602 0.00504 0.00000 -0.00042 -0.00553 + 25 2S 0.00890 0.00161 0.00000 -0.00553 -0.01222 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00027 -0.00004 0.00000 0.00006 0.00007 + 28 3PZ 0.00040 0.00012 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00060 + 23 3PZ 0.00000 0.00000 0.00074 + 24 3 H 1S 0.00000 0.00006 0.00000 0.35045 + 25 2S 0.00000 0.00007 0.00000 0.15416 0.15526 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 3PX 0.00000 + 27 3PY 0.00000 0.00060 + 28 3PZ 0.00000 0.00000 0.00074 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00005 1.00003 1.00003 0.00000 + 2 2S 2.00216 1.00108 1.00108 0.00000 + 3 3S 0.92060 0.46030 0.46030 0.00000 + 4 4S 0.79495 0.39747 0.39747 0.00000 + 5 5PX 1.98735 0.99367 0.99367 0.00000 + 6 5PY 1.99247 0.99623 0.99623 0.00000 + 7 5PZ 1.99388 0.99694 0.99694 0.00000 + 8 6PX 0.01331 0.00665 0.00665 0.00000 + 9 6PY 0.47042 0.23521 0.23521 0.00000 + 10 6PZ 0.63013 0.31507 0.31507 0.00000 + 11 7PX -0.00065 -0.00032 -0.00032 0.00000 + 12 7PY 0.26017 0.13009 0.13009 0.00000 + 13 7PZ 0.56326 0.28163 0.28163 0.00000 + 14 8D 0 0.00726 0.00363 0.00363 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.09441 0.04720 0.04720 0.00000 + 17 8D+2 0.01800 0.00900 0.00900 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.71704 0.35852 0.35852 0.00000 + 20 2S 0.39735 0.19868 0.19868 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00528 0.00264 0.00264 0.00000 + 23 3PZ 0.00644 0.00322 0.00322 0.00000 + 24 3 H 1S 0.71704 0.35852 0.35852 0.00000 + 25 2S 0.39735 0.19868 0.19868 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00528 0.00264 0.00264 0.00000 + 28 3PZ 0.00644 0.00322 0.00322 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 Si 13.079425 0.334173 0.334173 + 2 H 0.334173 0.815371 -0.023430 + 3 H 0.334173 -0.023430 0.815371 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 Si 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.252228 0.000000 + 2 H -0.126114 0.000000 + 3 H -0.126114 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + Electronic spatial extent (au): = 50.7712 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2418 Tot= 0.2418 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1472 YY= -16.4513 ZZ= -18.6962 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.6177 YY= -0.6864 ZZ= -2.9313 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5933 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4853 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.3283 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.9067 YYYY= -43.7668 ZZZZ= -50.5346 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.8398 XXZZ= -11.0675 YYZZ= -15.8189 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.954547620303D+00 E-N=-7.115702439608D+02 KE= 2.899745657871D+02 + Symmetry A1 KE= 2.396155061055D+02 + Symmetry A2 KE= 1.216688132967D-34 + Symmetry B1 KE= 2.436952035862D+01 + Symmetry B2 KE= 2.598953932301D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.805086 92.241886 + 2 (A1)--O -6.149850 13.254765 + 3 (B1)--O -4.253384 12.184760 + 4 (B2)--O -4.251152 12.200798 + 5 (A1)--O -4.250031 12.208344 + 6 (A1)--O -0.674146 1.082868 + 7 (B2)--O -0.453619 0.793972 + 8 (A1)--O -0.337791 1.019891 + 9 (B1)--V 0.010238 0.660297 + 10 (B2)--V 0.154030 0.530963 + 11 (A1)--V 0.206255 0.745469 + 12 (A1)--V 0.390925 1.043913 + 13 (B2)--V 0.424134 1.335500 + 14 (A1)--V 0.462204 1.639999 + 15 (B1)--V 0.483206 1.994397 + 16 (A1)--V 0.524754 0.956750 + 17 (A2)--V 0.531515 0.956886 + 18 (B1)--V 0.535886 0.970100 + 19 (B2)--V 0.607612 1.354735 + 20 (A1)--V 0.659724 1.328664 + 21 (A1)--V 0.894805 1.906772 + 22 (B2)--V 1.067846 1.917597 + 23 (B2)--V 1.587214 1.937240 + 24 (A2)--V 1.636796 1.981249 + 25 (B1)--V 1.717921 2.082186 + 26 (A1)--V 1.812822 2.171149 + 27 (B2)--V 2.169996 2.903689 + 28 (A1)--V 2.205441 3.068556 + Total kinetic energy from orbitals= 2.899745657871D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:11:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2Si1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\X,1,1.\H,1,1.52561 + 661,2,45.67372696\H,1,1.52561661,2,45.67372696,3,180.,0\\Version=ES64L + -G09RevD.01\State=1-A1\HF=-290.0183504\MP2=-290.1066834\MP3=-290.12802 + 55\PUHF=-290.0183504\PMP2-0=-290.1066834\MP4SDQ=-290.1331668\CCSD=-290 + .1351861\CCSD(T)=-290.1374325\RMSD=9.862e-09\PG=C02V [C2(Si1),SGV(H2)] + \\@ + + + AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, + THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, + THEY DO NOT REFER TO REALITY. + + -- ALBERT EINSTEIN + Job cpu time: 0 days 0 hours 0 minutes 4.6 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:11:09 2019. diff --git a/G09/Molecules/VDZ/SiH2_1A1.xyz b/G09/Molecules/VDZ/SiH2_1A1.xyz new file mode 100644 index 0000000..28709e2 --- /dev/null +++ b/G09/Molecules/VDZ/SiH2_1A1.xyz @@ -0,0 +1,8 @@ +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/G09/Molecules/VDZ/SiH2_3B1.inp b/G09/Molecules/VDZ/SiH2_3B1.inp new file mode 100644 index 0000000..c81d022 --- /dev/null +++ b/G09/Molecules/VDZ/SiH2_3B1.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/G09/Molecules/VDZ/SiH2_3B1.out b/G09/Molecules/VDZ/SiH2_3B1.out new file mode 100644 index 0000000..42e8a38 --- /dev/null +++ b/G09/Molecules/VDZ/SiH2_3B1.out @@ -0,0 +1,1283 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH2_3B1.inp + Output=SiH2_3B1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40043.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40044. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:11:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.48656 + A 59.20731 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 28 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.276995 0.000000 0.761021 + 3 1 0 -1.276995 0.000000 0.761021 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 Si 0.000000 + 2 H 1.486563 0.000000 + 3 H 1.486563 2.553990 0.000000 + Stoichiometry H2Si(3) + Framework group C2V[C2(Si),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.095128 + 2 1 0 0.000000 1.276995 -0.665893 + 3 1 0 0.000000 -1.276995 -0.665893 + --------------------------------------------------------------------- + Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311 + Leave Link 202 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.179765175726 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.179765175726 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.179765175726 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.179765175726 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.179765175726 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.179765175726 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.179765175726 + 0.2750000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.413170811704 -1.258356230081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.413170811704 -1.258356230081 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.413170811704 -1.258356230081 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -2.413170811704 -1.258356230081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -2.413170811704 -1.258356230081 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -2.413170811704 -1.258356230081 + 0.7270000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 13 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 10.1744581641 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 4.50D-02 NBF= 13 2 5 8 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 + Leave Link 302 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -289.663607408388 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) + (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 3-B1. + Leave Link 401 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=951976. + IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 + LenX= 33485906 LenY= 33484624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -289.989490548979 + DIIS: error= 2.91D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -289.989490548979 IErMin= 1 ErrMin= 2.91D-02 + ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 2.52D-02 + IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.252 Goal= None Shift= 0.000 + GapD= 0.252 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.93D-03 MaxDP=4.53D-02 OVMax= 3.50D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -289.997793628363 Delta-E= -0.008303079384 Rises=F Damp=T + DIIS: error= 1.47D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -289.997793628363 IErMin= 2 ErrMin= 1.47D-02 + ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-03 BMatP= 2.52D-02 + IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 + Coeff-Com: -0.921D+00 0.192D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.785D+00 0.179D+01 + Gap= 0.232 Goal= None Shift= 0.000 + RMSDP=2.62D-03 MaxDP=2.95D-02 DE=-8.30D-03 OVMax= 2.12D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -290.008508839308 Delta-E= -0.010715210944 Rises=F Damp=F + DIIS: error= 6.39D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.008508839308 IErMin= 3 ErrMin= 6.39D-03 + ErrMax= 6.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-04 BMatP= 6.09D-03 + IDIUse=3 WtCom= 9.36D-01 WtEn= 6.39D-02 + Coeff-Com: -0.540D+00 0.104D+01 0.504D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.506D+00 0.971D+00 0.535D+00 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=8.19D-04 MaxDP=6.94D-03 DE=-1.07D-02 OVMax= 9.31D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -290.009308006893 Delta-E= -0.000799167586 Rises=F Damp=F + DIIS: error= 3.64D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.009308006893 IErMin= 4 ErrMin= 3.64D-03 + ErrMax= 3.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 5.78D-04 + IDIUse=3 WtCom= 9.64D-01 WtEn= 3.64D-02 + Coeff-Com: -0.212D-01 0.481D-01-0.114D+01 0.211D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.204D-01 0.464D-01-0.110D+01 0.207D+01 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=8.91D-04 MaxDP=8.79D-03 DE=-7.99D-04 OVMax= 9.50D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -290.009741168364 Delta-E= -0.000433161471 Rises=F Damp=F + DIIS: error= 6.32D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.009741168364 IErMin= 5 ErrMin= 6.32D-04 + ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-06 BMatP= 1.77D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 + Coeff-Com: 0.477D-02-0.898D-02-0.114D-02-0.161D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.474D-02-0.893D-02-0.113D-02-0.160D+00 0.117D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=1.82D-04 MaxDP=2.16D-03 DE=-4.33D-04 OVMax= 1.58D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -290.009753167591 Delta-E= -0.000011999226 Rises=F Damp=F + DIIS: error= 3.80D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.009753167591 IErMin= 6 ErrMin= 3.80D-05 + ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 3.72D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.827D-03 0.193D-02 0.178D-01-0.104D-01-0.147D+00 0.114D+01 + Coeff: -0.827D-03 0.193D-02 0.178D-01-0.104D-01-0.147D+00 0.114D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=1.58D-05 MaxDP=1.61D-04 DE=-1.20D-05 OVMax= 1.09D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -290.009753263205 Delta-E= -0.000000095614 Rises=F Damp=F + DIIS: error= 1.50D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.009753263205 IErMin= 7 ErrMin= 1.50D-05 + ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 3.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-03-0.702D-03-0.409D-02 0.106D-01-0.468D-01-0.431D-02 + Coeff-Com: 0.104D+01 + Coeff: 0.323D-03-0.702D-03-0.409D-02 0.106D-01-0.468D-01-0.431D-02 + Coeff: 0.104D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=5.84D-06 MaxDP=7.50D-05 DE=-9.56D-08 OVMax= 4.93D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -290.009753269955 Delta-E= -0.000000006750 Rises=F Damp=F + DIIS: error= 2.17D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.009753269955 IErMin= 8 ErrMin= 2.17D-06 + ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 2.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.569D-04-0.104D-03 0.310D-03-0.633D-03 0.829D-02-0.242D-01 + Coeff-Com: -0.107D+00 0.112D+01 + Coeff: 0.569D-04-0.104D-03 0.310D-03-0.633D-03 0.829D-02-0.242D-01 + Coeff: -0.107D+00 0.112D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=8.15D-07 MaxDP=1.00D-05 DE=-6.75D-09 OVMax= 1.06D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -290.009753270231 Delta-E= -0.000000000276 Rises=F Damp=F + DIIS: error= 3.42D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.009753270231 IErMin= 9 ErrMin= 3.42D-07 + ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 1.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-04-0.369D-04-0.334D-04 0.731D-04 0.147D-03 0.165D-02 + Coeff-Com: -0.685D-02-0.972D-01 0.110D+01 + Coeff: 0.195D-04-0.369D-04-0.334D-04 0.731D-04 0.147D-03 0.165D-02 + Coeff: -0.685D-02-0.972D-01 0.110D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=1.14D-06 DE=-2.76D-10 OVMax= 9.30D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -290.009753270235 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 9.16D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -290.009753270235 IErMin=10 ErrMin= 9.16D-08 + ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 2.28D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.358D-05-0.728D-05-0.127D-04 0.534D-04-0.229D-03 0.347D-03 + Coeff-Com: 0.262D-02-0.140D-01-0.114D+00 0.113D+01 + Coeff: 0.358D-05-0.728D-05-0.127D-04 0.534D-04-0.229D-03 0.347D-03 + Coeff: 0.262D-02-0.140D-01-0.114D+00 0.113D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=2.43D-08 MaxDP=2.28D-07 DE=-4.21D-12 OVMax= 3.09D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -290.009753270236 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.06D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -290.009753270236 IErMin=11 ErrMin= 2.06D-08 + ErrMax= 2.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-15 BMatP= 1.66D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-06-0.848D-06-0.134D-05 0.671D-05-0.508D-05-0.431D-04 + Coeff-Com: 0.106D-03 0.227D-02-0.224D-01-0.546D-01 0.107D+01 + Coeff: 0.421D-06-0.848D-06-0.134D-05 0.671D-05-0.508D-05-0.431D-04 + Coeff: 0.106D-03 0.227D-02-0.224D-01-0.546D-01 0.107D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=6.36D-09 MaxDP=5.04D-08 DE=-6.82D-13 OVMax= 7.00D-08 + + SCF Done: E(ROHF) = -290.009753270 A.U. after 11 cycles + NFock= 11 Conv=0.64D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.900114830272D+02 PE=-7.119769701983D+02 EE= 1.217812757367D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.98D-04 + Largest core mixing into a valence orbital is 9.60D-05 + Largest valence mixing into a core orbital is 2.19D-04 + Largest core mixing into a valence orbital is 9.14D-05 + Range of M.O.s used for correlation: 6 28 + NBasis= 28 NAE= 9 NBE= 7 NFC= 5 NFV= 0 + NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21 + Singles contribution to E2= -0.1130148445D-02 + Leave Link 801 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33363126 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 31740 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 31740 + LnScr1= 720896 LExtra= 0 Total= 1485226 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 2 LenV= 33363126 + LASXX= 2940 LTotXX= 2940 LenRXX= 5346 + LTotAB= 2406 MaxLAS= 15870 LenRXY= 0 + NonZer= 8286 LenScr= 720896 LnRSAI= 15870 + LnScr1= 720896 LExtra= 0 Total= 1463008 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6617050068D-02 E2= -0.1136697271D-01 + alpha-beta T2 = 0.2795485836D-01 E2= -0.6058072128D-01 + beta-beta T2 = 0.5015736740D-03 E2= -0.9801159260D-03 + ANorm= 0.1017898302D+01 + E2 = -0.7405795836D-01 EUMP2 = -0.29008381122860D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.29000975327D+03 E(PMP2)= -0.29008381123D+03 + Leave Link 804 at Tue Mar 26 00:11:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.18489713D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5074199D-02 conv= 1.00D-05. + RLE energy= -0.0726958645 + E3= -0.17116065D-01 EROMP3= -0.29010092729D+03 + E4(SDQ)= -0.37340257D-02 ROMP4(SDQ)= -0.29010466132D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.72669837E-01 E(Corr)= -290.08242311 + NORM(A)= 0.10171611D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.7028220D-01 conv= 1.00D-05. + RLE energy= -0.0754053231 + DE(Corr)= -0.89499600E-01 E(CORR)= -290.09925287 Delta=-1.68D-02 + NORM(A)= 0.10185361D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.5139080D-01 conv= 1.00D-05. + RLE energy= -0.0794975770 + DE(Corr)= -0.90201212E-01 E(CORR)= -290.09995448 Delta=-7.02D-04 + NORM(A)= 0.10209375D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2162231D-01 conv= 1.00D-05. + RLE energy= -0.1006227245 + DE(Corr)= -0.91410152E-01 E(CORR)= -290.10116342 Delta=-1.21D-03 + NORM(A)= 0.10374070D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.3522945D-02 conv= 1.00D-05. + RLE energy= -0.1017402535 + DE(Corr)= -0.97365017E-01 E(CORR)= -290.10711829 Delta=-5.95D-03 + NORM(A)= 0.10385365D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.1322620D-02 conv= 1.00D-05. + RLE energy= -0.0960611192 + DE(Corr)= -0.97666211E-01 E(CORR)= -290.10741948 Delta=-3.01D-04 + NORM(A)= 0.10333960D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.0863046D-04 conv= 1.00D-05. + RLE energy= -0.0961702121 + DE(Corr)= -0.96114921E-01 E(CORR)= -290.10586819 Delta= 1.55D-03 + NORM(A)= 0.10335287D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.5587566D-04 conv= 1.00D-05. + RLE energy= -0.0961445230 + DE(Corr)= -0.96151819E-01 E(CORR)= -290.10590509 Delta=-3.69D-05 + NORM(A)= 0.10335010D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.2038738D-05 conv= 1.00D-05. + RLE energy= -0.0961426172 + DE(Corr)= -0.96143577E-01 E(CORR)= -290.10589685 Delta= 8.24D-06 + NORM(A)= 0.10334982D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2694160D-05 conv= 1.00D-05. + RLE energy= -0.0961428971 + DE(Corr)= -0.96142835E-01 E(CORR)= -290.10589611 Delta= 7.42D-07 + NORM(A)= 0.10334983D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.8073413D-06 conv= 1.00D-05. + RLE energy= -0.0961429402 + DE(Corr)= -0.96142912E-01 E(CORR)= -290.10589618 Delta=-7.65D-08 + NORM(A)= 0.10334984D+01 + CI/CC converged in 11 iterations to DelEn=-7.65D-08 Conv= 1.00D-07 ErrA1= 4.81D-06 Conv= 1.00D-05 + Largest amplitude= 4.47D-02 + Time for triples= 3.05 seconds. + T4(CCSD)= -0.19167576D-02 + T5(CCSD)= 0.51522692D-04 + CCSD(T)= -0.29010776142D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) + (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state is 3-B1. + Alpha occ. eigenvalues -- -68.80042 -6.15151 -4.26248 -4.25943 -4.25139 + Alpha occ. eigenvalues -- -0.72798 -0.51306 -0.38884 -0.30336 + Alpha virt. eigenvalues -- 0.15285 0.15993 0.35492 0.40255 0.42467 + Alpha virt. eigenvalues -- 0.43909 0.48638 0.48651 0.48747 0.59902 + Alpha virt. eigenvalues -- 0.61797 0.90238 1.07397 1.56096 1.64162 + Alpha virt. eigenvalues -- 1.69779 1.82198 2.09354 2.26589 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -68.80042 -6.15151 -4.26248 -4.25943 -4.25139 + 1 1 Si 1S 1.00084 -0.26480 0.00000 0.00009 0.00000 + 2 2S -0.00314 1.03239 0.00000 -0.00033 0.00000 + 3 3S 0.00058 0.03109 0.00000 0.00009 0.00000 + 4 4S -0.00036 -0.01431 0.00000 0.00058 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99465 + 6 5PY 0.00000 0.00000 0.99453 0.00000 0.00000 + 7 5PZ 0.00001 0.00054 0.00000 0.99446 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01859 + 9 6PY 0.00000 0.00000 0.01824 0.00000 0.00000 + 10 6PZ -0.00004 -0.00056 0.00000 0.01903 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00291 + 12 7PY 0.00000 0.00000 -0.00364 0.00000 0.00000 + 13 7PZ 0.00005 0.00142 0.00000 -0.00332 0.00000 + 14 8D 0 -0.00001 -0.00007 0.00000 0.00010 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011 + 16 8D-1 0.00000 0.00000 0.00039 0.00000 0.00000 + 17 8D+2 -0.00003 -0.00021 0.00000 -0.00010 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00007 -0.00094 0.00096 -0.00054 0.00000 + 20 2S 0.00007 0.00286 0.00114 -0.00060 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00004 0.00015 -0.00083 0.00045 0.00000 + 23 3PZ -0.00003 -0.00021 0.00049 -0.00029 0.00000 + 24 3 H 1S -0.00007 -0.00094 -0.00096 -0.00054 0.00000 + 25 2S 0.00007 0.00286 -0.00114 -0.00060 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY -0.00004 -0.00015 -0.00083 -0.00045 0.00000 + 28 3PZ -0.00003 -0.00021 -0.00049 -0.00029 0.00000 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V + Eigenvalues -- -0.72798 -0.51306 -0.38884 -0.30336 0.15285 + 1 1 Si 1S 0.05198 0.00000 0.03565 0.00000 0.02624 + 2 2S -0.20949 0.00000 -0.15005 0.00000 -0.15114 + 3 3S 0.38975 0.00000 0.28044 0.00000 0.13927 + 4 4S 0.24127 0.00000 0.49504 0.00000 1.67716 + 5 5PX 0.00000 0.00000 0.00000 -0.21624 0.00000 + 6 5PY 0.00000 -0.16275 0.00000 0.00000 0.00000 + 7 5PZ 0.06238 0.00000 -0.18133 0.00000 0.06788 + 8 6PX 0.00000 0.00000 0.00000 0.52813 0.00000 + 9 6PY 0.00000 0.34420 0.00000 0.00000 0.00000 + 10 6PZ -0.12332 0.00000 0.44266 0.00000 -0.12041 + 11 7PX 0.00000 0.00000 0.00000 0.59397 0.00000 + 12 7PY 0.00000 0.15082 0.00000 0.00000 0.00000 + 13 7PZ -0.06004 0.00000 0.32942 0.00000 -1.15273 + 14 8D 0 -0.00975 0.00000 0.04085 0.00000 0.01843 + 15 8D+1 0.00000 0.00000 0.00000 0.04627 0.00000 + 16 8D-1 0.00000 -0.08191 0.00000 0.00000 0.00000 + 17 8D+2 -0.03865 0.00000 0.08491 0.00000 0.11022 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.25126 0.31354 -0.13913 0.00000 -0.13676 + 20 2S 0.10093 0.18389 -0.16178 0.00000 -1.24602 + 21 3PX 0.00000 0.00000 0.00000 0.01274 0.00000 + 22 3PY -0.01957 -0.01328 0.00429 0.00000 -0.00168 + 23 3PZ 0.00965 0.01127 0.00682 0.00000 -0.01241 + 24 3 H 1S 0.25126 -0.31354 -0.13913 0.00000 -0.13676 + 25 2S 0.10093 -0.18389 -0.16178 0.00000 -1.24602 + 26 3PX 0.00000 0.00000 0.00000 0.01274 0.00000 + 27 3PY 0.01957 -0.01328 -0.00429 0.00000 0.00168 + 28 3PZ 0.00965 -0.01127 0.00682 0.00000 -0.01241 + 11 12 13 14 15 + (B2)--V (A1)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 0.15993 0.35492 0.40255 0.42467 0.43909 + 1 1 Si 1S 0.00000 0.06455 0.00000 -0.03471 0.00000 + 2 2S 0.00000 0.12041 0.00000 -0.08194 0.00000 + 3 3S 0.00000 1.41223 0.00000 -0.79975 0.00000 + 4 4S 0.00000 -1.34365 0.00000 1.35390 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.28062 + 6 5PY -0.08286 0.00000 -0.22489 0.00000 0.00000 + 7 5PZ 0.00000 0.04913 0.00000 0.25388 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 1.24347 + 9 6PY 0.14664 0.00000 1.00036 0.00000 0.00000 + 10 6PZ 0.00000 -0.25548 0.00000 -1.11611 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.16429 + 12 7PY 1.83085 0.00000 -0.42963 0.00000 0.00000 + 13 7PZ 0.00000 0.31525 0.00000 0.78906 0.00000 + 14 8D 0 0.00000 -0.06487 0.00000 -0.06179 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.11006 + 16 8D-1 0.10796 0.00000 -0.19637 0.00000 0.00000 + 17 8D+2 0.00000 -0.30600 0.00000 0.00734 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.11988 0.26200 0.25715 0.08668 0.00000 + 20 2S -1.30172 -0.25997 -0.73998 -0.47186 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.01936 + 22 3PY 0.01586 -0.00232 -0.00079 -0.00913 0.00000 + 23 3PZ 0.00419 0.00994 0.00795 -0.01575 0.00000 + 24 3 H 1S 0.11988 0.26200 -0.25715 0.08668 0.00000 + 25 2S 1.30172 -0.25997 0.73998 -0.47186 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.01936 + 27 3PY 0.01586 0.00232 -0.00079 0.00913 0.00000 + 28 3PZ -0.00419 0.00994 -0.00795 -0.01575 0.00000 + 16 17 18 19 20 + (A2)--V (A1)--V (B1)--V (B2)--V (A1)--V + Eigenvalues -- 0.48638 0.48651 0.48747 0.59902 0.61797 + 1 1 Si 1S 0.00000 -0.00035 0.00000 0.00000 -0.05224 + 2 2S 0.00000 0.00972 0.00000 0.00000 -0.17776 + 3 3S 0.00000 0.01442 0.00000 0.00000 -1.30733 + 4 4S 0.00000 -0.08389 0.00000 0.00000 3.36469 + 5 5PX 0.00000 0.00000 0.03606 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.15570 0.00000 + 7 5PZ 0.00000 0.01706 0.00000 0.00000 -0.10223 + 8 6PX 0.00000 0.00000 -0.14410 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.63215 0.00000 + 10 6PZ 0.00000 -0.07083 0.00000 0.00000 0.41649 + 11 7PX 0.00000 0.00000 0.10309 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 2.03711 0.00000 + 13 7PZ 0.00000 0.09618 0.00000 0.00000 -1.28378 + 14 8D 0 0.00000 0.96797 0.00000 0.00000 -0.10122 + 15 8D+1 0.00000 0.00000 0.97994 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.96819 0.00000 + 17 8D+2 0.00000 -0.13420 0.00000 0.00000 -0.85987 + 18 8D-2 0.96652 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.02731 0.00000 0.25730 0.26789 + 20 2S 0.00000 0.03131 0.00000 -1.71375 -1.79771 + 21 3PX 0.05420 0.00000 -0.03738 0.00000 0.00000 + 22 3PY 0.00000 -0.02359 0.00000 0.05649 0.06549 + 23 3PZ 0.00000 -0.03494 0.00000 -0.05618 -0.01848 + 24 3 H 1S 0.00000 0.02731 0.00000 -0.25730 0.26789 + 25 2S 0.00000 0.03131 0.00000 1.71375 -1.79771 + 26 3PX -0.05420 0.00000 -0.03738 0.00000 0.00000 + 27 3PY 0.00000 0.02359 0.00000 0.05649 -0.06549 + 28 3PZ 0.00000 -0.03494 0.00000 0.05618 -0.01848 + 21 22 23 24 25 + (A1)--V (B2)--V (B2)--V 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0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00016 + 22 3PY 0.00000 0.00114 + 23 3PZ 0.00000 0.00000 0.00049 + 24 3 H 1S 0.00000 0.00001 0.00000 0.34224 + 25 2S 0.00000 -0.00001 0.00000 0.12912 0.11420 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 3PX 0.00016 + 27 3PY 0.00000 0.00114 + 28 3PZ 0.00000 0.00000 0.00049 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00006 1.00003 1.00003 -0.00001 + 2 2S 2.00055 1.00091 0.99964 0.00127 + 3 3S 0.75872 0.44122 0.31750 0.12372 + 4 4S 0.58345 0.38949 0.19396 0.19552 + 5 5PX 1.99188 0.99736 0.99452 0.00284 + 6 5PY 1.99303 0.99651 0.99651 0.00000 + 7 5PZ 1.99146 0.99680 0.99466 0.00213 + 8 6PX 0.45806 0.45232 0.00574 0.44659 + 9 6PY 0.51869 0.25934 0.25934 0.00000 + 10 6PZ 0.40295 0.36098 0.04197 0.31901 + 11 7PX 0.54362 0.54388 -0.00026 0.54414 + 12 7PY 0.24196 0.12098 0.12098 0.00000 + 13 7PZ 0.29065 0.27187 0.01878 0.25309 + 14 8D 0 0.00314 0.00276 0.00039 0.00237 + 15 8D+1 0.00194 0.00194 0.00000 0.00194 + 16 8D-1 0.06048 0.03024 0.03024 0.00000 + 17 8D+2 0.03493 0.02637 0.00856 0.01781 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.70028 0.36569 0.33460 0.03109 + 20 2S 0.34688 0.17880 0.16808 0.01072 + 21 3PX 0.00225 0.00225 0.00000 0.00225 + 22 3PY 0.00872 0.00440 0.00432 0.00008 + 23 3PZ 0.00408 0.00236 0.00172 0.00064 + 24 3 H 1S 0.70028 0.36569 0.33460 0.03109 + 25 2S 0.34688 0.17880 0.16808 0.01072 + 26 3PX 0.00225 0.00225 0.00000 0.00225 + 27 3PY 0.00872 0.00440 0.00432 0.00008 + 28 3PZ 0.00408 0.00236 0.00172 0.00064 + Condensed to atoms (all electrons): + 1 2 3 + 1 Si 13.161598 0.356984 0.356984 + 2 H 0.356984 0.716469 -0.011235 + 3 H 0.356984 -0.011235 0.716469 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 Si 1.993348 -0.041461 -0.041461 + 2 H -0.041461 0.076586 0.009661 + 3 H -0.041461 0.009661 0.076586 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.124435 1.910427 + 2 H -0.062218 0.044787 + 3 H -0.062218 0.044787 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 2.000000 + Electronic spatial extent (au): = 50.1861 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.2477 Tot= 0.2477 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.5372 YY= -15.3703 ZZ= -15.0612 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8810 YY= 0.2859 ZZ= 0.5950 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2011 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4673 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.7053 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -32.2927 YYYY= -44.2836 ZZZZ= -32.0871 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.1051 XXZZ= -10.8253 YYZZ= -12.4336 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.017445816410D+01 E-N=-7.119769702735D+02 KE= 2.900114830272D+02 + Symmetry A1 KE= 2.386044926003D+02 + Symmetry A2 KE= 2.806707041508D-34 + Symmetry B1 KE= 2.534742176783D+01 + Symmetry B2 KE= 2.605956865914D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.800416 92.240949 + 2 (A1)--O -6.151515 13.252117 + 3 (B2)--O -4.262481 12.199962 + 4 (A1)--O -4.259428 12.198558 + 5 (B1)--O -4.251390 12.203071 + 6 (A1)--O -0.727982 1.048502 + 7 (B2)--O -0.513058 0.829823 + 8 (A1)--O -0.388843 1.124239 + 9 (B1)--O -0.303357 0.941280 + 10 (A1)--V 0.152847 0.698022 + 11 (B2)--V 0.159935 0.485527 + 12 (A1)--V 0.354921 1.103585 + 13 (B2)--V 0.402547 1.287921 + 14 (A1)--V 0.424670 1.611245 + 15 (B1)--V 0.439091 1.690825 + 16 (A2)--V 0.486376 0.955888 + 17 (A1)--V 0.486515 0.961633 + 18 (B1)--V 0.487470 0.974471 + 19 (B2)--V 0.599025 1.316779 + 20 (A1)--V 0.617966 1.341568 + 21 (A1)--V 0.902378 1.873781 + 22 (B2)--V 1.073971 2.068987 + 23 (B2)--V 1.560962 1.944954 + 24 (B1)--V 1.641620 2.034086 + 25 (A2)--V 1.697795 2.069228 + 26 (A1)--V 1.821983 2.212485 + 27 (A1)--V 2.093538 2.862083 + 28 (B2)--V 2.265886 3.208257 + Total kinetic energy from orbitals= 2.920770011643D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 1.03059 -457.95769 -163.41069 -152.75824 + 2 H(1) 0.01803 40.29226 14.37728 13.44005 + 3 H(1) 0.01803 40.29226 14.37728 13.44005 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.055822 -1.387489 0.331667 + 2 Atom -0.006701 0.012319 -0.005618 + 3 Atom -0.006701 0.012319 -0.005618 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.028006 + 3 Atom 0.000000 0.000000 0.028006 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.3875 147.190 52.521 49.097 0.0000 1.0000 0.0000 + 1 Si(29) Bbb 0.3317 -35.185 -12.555 -11.736 0.0000 0.0000 1.0000 + Bcc 1.0558 -112.006 -39.966 -37.361 1.0000 0.0000 0.0000 + + Baa -0.0261 -13.902 -4.961 -4.637 0.0000 0.5895 0.8078 + 2 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 1.0000 0.0000 0.0000 + Bcc 0.0328 17.478 6.237 5.830 0.0000 0.8078 -0.5895 + + Baa -0.0261 -13.902 -4.961 -4.637 0.0000 -0.5895 0.8078 + 3 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 1.0000 0.0000 0.0000 + Bcc 0.0328 17.478 6.237 5.830 0.0000 0.8078 0.5895 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2Si1(3)\LOOS\26-Mar-201 + 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\X,1,1.\H,1,1.48 + 656291,2,59.20730743\H,1,1.48656291,2,59.20730743,3,180.,0\\Version=ES + 64L-G09RevD.01\State=3-B1\HF=-290.0097533\MP2=-290.0838112\MP3=-290.10 + 09273\PUHF=-290.0097533\PMP2-0=-290.0838112\MP4SDQ=-290.1046613\CCSD=- + 290.1058962\CCSD(T)=-290.1077614\RMSD=6.356e-09\PG=C02V [C2(Si1),SGV(H + 2)]\\@ + + + I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. + -- LINUS OF PEANUTS + Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:11:22 2019. diff --git a/G09/Molecules/VDZ/SiH2_3B1.xyz b/G09/Molecules/VDZ/SiH2_3B1.xyz new file mode 100644 index 0000000..f168c72 --- /dev/null +++ b/G09/Molecules/VDZ/SiH2_3B1.xyz @@ -0,0 +1,8 @@ +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/G09/Molecules/VDZ/SiH3.inp b/G09/Molecules/VDZ/SiH3.inp new file mode 100644 index 0000000..abc5ba8 --- /dev/null +++ b/G09/Molecules/VDZ/SiH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/G09/Molecules/VDZ/SiH3.out b/G09/Molecules/VDZ/SiH3.out new file mode 100644 index 0000000..85f4833 --- /dev/null +++ b/G09/Molecules/VDZ/SiH3.out @@ -0,0 +1,1480 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH3.inp + Output=SiH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40045.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40046. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:11:22 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Si + X 1 1. + H 1 R 2 BETA + H 1 R 2 BETA 3 120. 0 + H 1 R 2 BETA 3 -120. 0 + Variables: + R 1.48481 + BETA 107.8909 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 28 1 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.413007 0.000000 -0.456141 + 3 1 0 -0.706504 -1.223700 -0.456141 + 4 1 0 -0.706504 1.223700 -0.456141 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 Si 0.000000 + 2 H 1.484808 0.000000 + 3 H 1.484808 2.447400 0.000000 + 4 H 1.484808 2.447400 2.447400 0.000000 + Stoichiometry H3Si(2) + Framework group C3V[C3(Si),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.080495 + 2 1 0 0.000000 1.413007 -0.375646 + 3 1 0 1.223700 -0.706504 -0.375646 + 4 1 0 -1.223700 -0.706504 -0.375646 + --------------------------------------------------------------------- + Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163 + Leave Link 202 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 65 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.152114449914 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.152114449914 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.152114449914 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.152114449914 + 0.2750000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.670196653469 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.670196653469 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.670196653469 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 2.312458135004 -1.335098326734 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 2.312458135004 -1.335098326734 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 2.312458135004 -1.335098326734 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 15 S 3 bf 29 - 29 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 16 S 1 bf 30 - 30 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 17 P 1 bf 31 - 33 -2.312458135004 -1.335098326734 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + There are 23 symmetry adapted cartesian basis functions of A' symmetry. + There are 11 symmetry adapted cartesian basis functions of A" symmetry. + There are 22 symmetry adapted basis functions of A' symmetry. + There are 11 symmetry adapted basis functions of A" symmetry. + 33 basis functions, 92 primitive gaussians, 34 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 15.6172260609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 33 RedAO= T EigKep= 2.36D-02 NBF= 22 11 + NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11 + Leave Link 302 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -290.343523312241 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) + (E) (E) + The electronic state of the initial guess is 2-A1. + Leave Link 401 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1035203. + IVT= 22606 IEndB= 22606 NGot= 33554432 MDV= 33369450 + LenX= 33369450 LenY= 33367853 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -290.601797704543 + DIIS: error= 3.46D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -290.601797704543 IErMin= 1 ErrMin= 3.46D-02 + ErrMax= 3.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-02 BMatP= 2.82D-02 + IDIUse=3 WtCom= 6.54D-01 WtEn= 3.46D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.276 Goal= None Shift= 0.000 + GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.22D-03 MaxDP=6.94D-02 OVMax= 7.80D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -290.611294604153 Delta-E= -0.009496899610 Rises=F Damp=T + DIIS: error= 1.77D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -290.611294604153 IErMin= 2 ErrMin= 1.77D-02 + ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-03 BMatP= 2.82D-02 + IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 + Coeff-Com: -0.997D+00 0.200D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.820D+00 0.182D+01 + Gap= 0.258 Goal= None Shift= 0.000 + RMSDP=2.77D-03 MaxDP=3.04D-02 DE=-9.50D-03 OVMax= 2.70D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -290.622711580518 Delta-E= -0.011416976365 Rises=F Damp=F + DIIS: error= 6.71D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.622711580518 IErMin= 3 ErrMin= 6.71D-03 + ErrMax= 6.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 7.37D-03 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.71D-02 + Coeff-Com: -0.489D+00 0.915D+00 0.574D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.456D+00 0.854D+00 0.602D+00 + Gap= 0.259 Goal= None Shift= 0.000 + RMSDP=1.50D-03 MaxDP=3.17D-02 DE=-1.14D-02 OVMax= 2.19D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -290.623354122983 Delta-E= -0.000642542465 Rises=F Damp=F + DIIS: error= 3.39D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.623354122983 IErMin= 4 ErrMin= 3.39D-03 + ErrMax= 3.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 3.79D-04 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.39D-02 + Coeff-Com: -0.199D-01 0.457D-01-0.882D+00 0.186D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.193D-01 0.441D-01-0.852D+00 0.183D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=1.04D-03 MaxDP=2.10D-02 DE=-6.43D-04 OVMax= 1.97D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -290.623613289939 Delta-E= -0.000259166956 Rises=F Damp=F + DIIS: error= 5.92D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.623613289939 IErMin= 5 ErrMin= 5.92D-04 + ErrMax= 5.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 9.64D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.92D-03 + Coeff-Com: 0.639D-02-0.116D-01-0.784D-01-0.343D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.635D-02-0.116D-01-0.780D-01-0.341D-01 0.112D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=2.25D-04 MaxDP=4.09D-03 DE=-2.59D-04 OVMax= 4.24D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -290.623621790695 Delta-E= -0.000008500756 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.623621790695 IErMin= 6 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.973D-03 0.212D-02 0.920D-02 0.273D-03-0.852D-01 0.107D+01 + Coeff: -0.973D-03 0.212D-02 0.920D-02 0.273D-03-0.852D-01 0.107D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=1.82D-05 MaxDP=4.82D-04 DE=-8.50D-06 OVMax= 1.58D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -290.623621835061 Delta-E= -0.000000044366 Rises=F Damp=F + DIIS: error= 1.45D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.623621835061 IErMin= 7 ErrMin= 1.45D-05 + ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 1.82D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-03-0.491D-03-0.175D-02 0.645D-02-0.441D-01-0.546D-02 + Coeff-Com: 0.105D+01 + Coeff: 0.236D-03-0.491D-03-0.175D-02 0.645D-02-0.441D-01-0.546D-02 + Coeff: 0.105D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=6.99D-06 MaxDP=1.02D-04 DE=-4.44D-08 OVMax= 1.25D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -290.623621841995 Delta-E= -0.000000006934 Rises=F Damp=F + DIIS: error= 1.46D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.623621841995 IErMin= 8 ErrMin= 1.46D-06 + ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 2.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.335D-04-0.559D-04 0.348D-03-0.962D-03 0.997D-02-0.101D-01 + Coeff-Com: -0.238D+00 0.124D+01 + Coeff: 0.335D-04-0.559D-04 0.348D-03-0.962D-03 0.997D-02-0.101D-01 + Coeff: -0.238D+00 0.124D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=7.55D-07 MaxDP=1.94D-05 DE=-6.93D-09 OVMax= 8.77D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -290.623621842062 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 1.46D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.623621842062 IErMin= 9 ErrMin= 1.46D-07 + ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 3.04D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-05-0.384D-05-0.762D-04 0.219D-03-0.130D-02 0.194D-02 + Coeff-Com: 0.293D-01-0.202D+00 0.117D+01 + Coeff: 0.176D-05-0.384D-05-0.762D-04 0.219D-03-0.130D-02 0.194D-02 + Coeff: 0.293D-01-0.202D+00 0.117D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=4.63D-08 MaxDP=7.63D-07 DE=-6.71D-11 OVMax= 9.75D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -290.623621842063 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.35D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -290.623621842063 IErMin=10 ErrMin= 1.35D-08 + ErrMax= 1.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-15 BMatP= 3.08D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-06 0.188D-06-0.829D-05 0.265D-04-0.253D-03 0.186D-03 + Coeff-Com: 0.505D-02-0.277D-01-0.339D-01 0.106D+01 + Coeff: -0.233D-06 0.188D-06-0.829D-05 0.265D-04-0.253D-03 0.186D-03 + Coeff: 0.505D-02-0.277D-01-0.339D-01 0.106D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=2.75D-07 DE=-6.82D-13 OVMax= 1.07D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -290.623621842063 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.30D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -290.623621842063 IErMin=11 ErrMin= 1.30D-09 + ErrMax= 1.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-17 BMatP= 3.93D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.316D-07 0.107D-06 0.115D-05-0.471D-05 0.500D-04-0.524D-04 + Coeff-Com: -0.102D-02 0.699D-02-0.173D-01-0.135D+00 0.115D+01 + Coeff: -0.316D-07 0.107D-06 0.115D-05-0.471D-05 0.500D-04-0.524D-04 + Coeff: -0.102D-02 0.699D-02-0.173D-01-0.135D+00 0.115D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=9.70D-10 MaxDP=9.21D-09 DE=-5.68D-13 OVMax= 5.63D-09 + + SCF Done: E(ROHF) = -290.623621842 A.U. after 11 cycles + NFock= 11 Conv=0.97D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 2.906118241647D+02 PE=-7.240870581643D+02 EE= 1.272343860967D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.99D-04 + Largest core mixing into a valence orbital is 9.38D-05 + Largest valence mixing into a core orbital is 2.09D-04 + Largest core mixing into a valence orbital is 9.25D-05 + Range of M.O.s used for correlation: 6 33 + NBasis= 33 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 28 NOA= 4 NOB= 3 NVA= 24 NVB= 25 + Singles contribution to E2= -0.9342172983D-03 + Leave Link 801 at Tue Mar 26 00:11:24 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33355458 + LASXX= 19092 LTotXX= 19092 LenRXX= 40978 + LTotAB= 21886 MaxLAS= 54096 LenRXY= 0 + NonZer= 60070 LenScr= 720896 LnRSAI= 54096 + LnScr1= 720896 LExtra= 0 Total= 1536866 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33355458 + LASXX= 14686 LTotXX= 14686 LenRXX= 26971 + LTotAB= 12285 MaxLAS= 40572 LenRXY= 0 + NonZer= 41657 LenScr= 720896 LnRSAI= 40572 + LnScr1= 720896 LExtra= 0 Total= 1509335 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4721583631D-02 E2= -0.8567211669D-02 + alpha-beta T2 = 0.3614534237D-01 E2= -0.8314438151D-01 + beta-beta T2 = 0.1496284987D-02 E2= -0.2963203699D-02 + ANorm= 0.1021364940D+01 + E2 = -0.9560901417D-01 EUMP2 = -0.29071923085624D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.29062362184D+03 E(PMP2)= -0.29071923086D+03 + Leave Link 804 at Tue Mar 26 00:11:24 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=983723. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.22876261D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9068359D-02 conv= 1.00D-05. + RLE energy= -0.0939451137 + E3= -0.21192736D-01 EROMP3= -0.29074042359D+03 + E4(SDQ)= -0.44355554D-02 ROMP4(SDQ)= -0.29074485915D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.93915251E-01 E(Corr)= -290.71753709 + NORM(A)= 0.10205280D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.0768261D-01 conv= 1.00D-05. + RLE energy= -0.0979950095 + DE(Corr)= -0.11478120 E(CORR)= -290.73840304 Delta=-2.09D-02 + NORM(A)= 0.10224189D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.7931827D-01 conv= 1.00D-05. + RLE energy= -0.1027584830 + DE(Corr)= -0.11579791 E(CORR)= -290.73941975 Delta=-1.02D-03 + NORM(A)= 0.10249801D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4445657D-01 conv= 1.00D-05. + RLE energy= -0.1207713113 + DE(Corr)= -0.11713694 E(CORR)= -290.74075879 Delta=-1.34D-03 + NORM(A)= 0.10366174D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2678715D-02 conv= 1.00D-05. + RLE energy= -0.1284340755 + DE(Corr)= -0.12198900 E(CORR)= -290.74561084 Delta=-4.85D-03 + NORM(A)= 0.10425954D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.4421807D-02 conv= 1.00D-05. + RLE energy= -0.1223425787 + DE(Corr)= -0.12399657 E(CORR)= -290.74761841 Delta=-2.01D-03 + NORM(A)= 0.10378725D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.6112970D-04 conv= 1.00D-05. + RLE energy= -0.1224540536 + DE(Corr)= -0.12240537 E(CORR)= -290.74602722 Delta= 1.59D-03 + NORM(A)= 0.10379852D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.3055721D-04 conv= 1.00D-05. + RLE energy= -0.1224377301 + DE(Corr)= -0.12243982 E(CORR)= -290.74606166 Delta=-3.44D-05 + NORM(A)= 0.10379720D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.5121719D-05 conv= 1.00D-05. + RLE energy= -0.1224337173 + DE(Corr)= -0.12243512 E(CORR)= -290.74605697 Delta= 4.70D-06 + NORM(A)= 0.10379676D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6266320D-05 conv= 1.00D-05. + RLE energy= -0.1224338195 + DE(Corr)= -0.12243381 E(CORR)= -290.74605565 Delta= 1.31D-06 + NORM(A)= 0.10379675D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.2746571D-06 conv= 1.00D-05. + RLE energy= -0.1224338585 + DE(Corr)= -0.12243383 E(CORR)= -290.74605567 Delta=-1.76D-08 + NORM(A)= 0.10379675D+01 + CI/CC converged in 11 iterations to DelEn=-1.76D-08 Conv= 1.00D-07 ErrA1= 5.27D-06 Conv= 1.00D-05 + Largest amplitude= 3.22D-02 + Time for triples= 5.32 seconds. + T4(CCSD)= -0.22371953D-02 + T5(CCSD)= 0.48108537D-04 + CCSD(T)= -0.29074824476D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 7.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) + (E) (E) + The electronic state is 2-A1. + Alpha occ. eigenvalues -- -68.79115 -6.14183 -4.25400 -4.24459 -4.24459 + Alpha occ. eigenvalues -- -0.73055 -0.49415 -0.49415 -0.33425 + Alpha virt. eigenvalues -- 0.16098 0.16098 0.18711 0.37803 0.41025 + Alpha virt. eigenvalues -- 0.41025 0.44463 0.49760 0.49760 0.60414 + Alpha virt. eigenvalues -- 0.60414 0.64063 0.80579 1.11544 1.11544 + Alpha virt. eigenvalues -- 1.47525 1.59659 1.59659 1.74243 1.89323 + Alpha virt. eigenvalues -- 1.89323 2.09535 2.25746 2.25746 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -68.79115 -6.14183 -4.25400 -4.24459 -4.24459 + 1 1 Si 1S 1.00084 -0.26475 0.00000 0.00000 -0.00015 + 2 2S -0.00312 1.03254 0.00000 0.00000 0.00057 + 3 3S 0.00063 0.03248 0.00000 0.00000 -0.00013 + 4 4S -0.00049 -0.01842 0.00000 0.00000 0.00087 + 5 5PX 0.00000 0.00000 0.99449 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.99449 0.00000 + 7 5PZ 0.00000 -0.00036 0.00000 0.00000 0.99446 + 8 6PX 0.00000 0.00000 0.01848 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.01848 0.00000 + 10 6PZ -0.00003 -0.00054 0.00000 0.00000 0.01910 + 11 7PX 0.00000 0.00000 -0.00348 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.00348 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21 3PX 0.00000 0.00000 0.00000 0.01127 0.00000 + 22 3PY 0.01546 -0.00023 0.00333 0.00000 -0.00040 + 23 3PZ 0.00130 -0.00890 -0.01255 0.00000 0.00457 + 24 3 H 1S 0.07302 -0.08346 -0.25140 0.25554 -0.14753 + 25 2S 0.69261 -1.20090 -0.01818 -0.77176 0.44558 + 26 3PX -0.00007 -0.00020 0.00289 0.00252 0.00505 + 27 3PY 0.01534 0.00012 -0.00167 0.00505 0.00835 + 28 3PZ -0.00065 -0.00890 -0.01255 0.00396 -0.00228 + 29 4 H 1S 0.07302 -0.08346 -0.25140 -0.25554 -0.14753 + 30 2S 0.69261 -1.20090 -0.01818 0.77176 0.44558 + 31 3PX 0.00007 0.00020 -0.00289 0.00252 -0.00505 + 32 3PY 0.01534 0.00012 -0.00167 -0.00505 0.00835 + 33 3PZ -0.00065 -0.00890 -0.01255 -0.00396 -0.00228 + 16 17 18 19 20 + (A1)--V (E)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.44463 0.49760 0.49760 0.60414 0.60414 + 1 1 Si 1S -0.02960 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.08364 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.71071 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.29596 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 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0.00000 + 10 6PZ 0.19817 0.35149 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.02050 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.02050 0.00000 + 13 7PZ -0.94830 -0.36802 0.00000 0.00000 0.00000 + 14 8D 0 -0.90838 0.48636 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.50138 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.50138 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.74616 0.00000 + 18 8D-2 0.00000 0.00000 0.74616 0.00000 0.00000 + 19 2 H 1S 0.06804 0.76935 0.00000 1.18677 0.00000 + 20 2S -1.47982 -0.89508 0.00000 -0.59101 0.00000 + 21 3PX 0.00000 0.00000 0.05004 0.00000 0.57842 + 22 3PY 0.04624 0.02703 0.00000 0.12342 0.00000 + 23 3PZ 0.00740 -0.02365 0.00000 -0.01243 0.00000 + 24 3 H 1S 0.06804 0.76935 1.02777 -0.59338 0.00000 + 25 2S -1.47982 -0.89508 -0.51183 0.29551 0.00000 + 26 3PX 0.04005 0.02341 0.10507 -0.03177 -0.28921 + 27 3PY -0.02312 -0.01352 -0.03177 0.06838 -0.50092 + 28 3PZ 0.00740 -0.02365 -0.01076 0.00621 0.00000 + 29 4 H 1S 0.06804 0.76935 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0.00000 0.38646 0.00000 0.00000 + 15 8D+1 -0.32709 0.00000 0.00000 0.31038 0.00000 + 16 8D-1 0.00000 -0.32709 0.00000 0.00000 0.31038 + 17 8D+2 0.00000 -0.15189 0.00000 0.00000 -0.57765 + 18 8D-2 -0.15189 0.00000 0.00000 -0.57765 0.00000 + 19 2 H 1S 0.00000 -0.14666 0.05780 0.00000 -0.14105 + 20 2S 0.00000 0.13479 -0.08507 0.00000 0.13150 + 21 3PX 0.39870 0.00000 0.00000 0.83379 0.00000 + 22 3PY 0.00000 0.26361 0.14954 0.00000 -0.08749 + 23 3PZ 0.00000 0.70915 0.61528 0.00000 -0.43880 + 24 3 H 1S -0.12701 0.07333 0.05780 -0.12215 0.07052 + 25 2S 0.11673 -0.06739 -0.08507 0.11388 -0.06575 + 26 3PX 0.29738 0.05850 0.12951 0.14283 0.39893 + 27 3PY 0.05850 0.36492 -0.07477 0.39893 0.60347 + 28 3PZ 0.61414 -0.35457 0.61528 -0.38001 0.21940 + 29 4 H 1S 0.12701 0.07333 0.05780 0.12215 0.07052 + 30 2S -0.11673 -0.06739 -0.08507 -0.11388 -0.06575 + 31 3PX 0.29738 -0.05850 -0.12951 0.14283 -0.39893 + 32 3PY -0.05850 0.36492 -0.07477 -0.39893 0.60347 + 33 3PZ -0.61414 -0.35457 0.61528 0.38001 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0.04124 0.01375 0.00794 + 31 3PX -0.00007 -0.00002 0.00160 0.00132 0.00046 + 32 3PY 0.00000 -0.00001 0.00132 -0.00002 0.00015 + 33 3PZ -0.00001 0.00000 0.00055 0.00018 0.00036 + 11 12 13 14 15 + 11 7PX 0.04590 + 12 7PY 0.00000 0.04590 + 13 7PZ 0.00000 0.00000 0.20885 + 14 8D 0 0.00000 0.00000 0.00000 0.00871 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00456 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.04770 0.00773 0.00280 0.00000 + 20 2S 0.00000 0.04061 0.01148 0.00104 0.00000 + 21 3PX 0.00024 0.00000 0.00000 0.00000 0.00005 + 22 3PY 0.00000 0.00011 0.00017 0.00003 0.00000 + 23 3PZ 0.00000 0.00013 0.00054 -0.00010 0.00000 + 24 3 H 1S 0.03577 0.01192 0.00773 0.00280 0.00611 + 25 2S 0.03046 0.01015 0.01148 0.00104 0.00173 + 26 3PX -0.00010 0.00024 0.00012 0.00002 0.00014 + 27 3PY 0.00024 -0.00003 0.00004 0.00001 0.00012 + 28 3PZ 0.00010 0.00003 0.00054 -0.00010 -0.00012 + 29 4 H 1S 0.03577 0.01192 0.00773 0.00280 0.00611 + 30 2S 0.03046 0.01015 0.01148 0.00104 0.00173 + 31 3PX -0.00010 0.00024 0.00012 0.00002 0.00014 + 32 3PY 0.00024 -0.00003 0.00004 0.00001 0.00012 + 33 3PZ 0.00010 0.00003 0.00054 -0.00010 -0.00012 + 16 17 18 19 20 + 16 8D-1 0.00456 + 17 8D+2 0.00000 0.01155 + 18 8D-2 0.00000 0.00000 0.01155 + 19 2 H 1S 0.00815 0.02009 0.00000 0.35167 + 20 2S 0.00231 0.00570 0.00000 0.13680 0.12267 + 21 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 + 22 3PY 0.00033 0.00038 0.00000 0.00000 0.00000 + 23 3PZ -0.00016 0.00017 0.00000 0.00000 0.00000 + 24 3 H 1S 0.00204 0.00502 0.01507 -0.00024 -0.00354 + 25 2S 0.00058 0.00143 0.00428 -0.00354 -0.00692 + 26 3PX 0.00012 -0.00012 0.00034 0.00000 -0.00007 + 27 3PY 0.00000 0.00004 -0.00012 0.00002 0.00007 + 28 3PZ -0.00004 0.00004 0.00012 0.00000 0.00000 + 29 4 H 1S 0.00204 0.00502 0.01507 -0.00024 -0.00354 + 30 2S 0.00058 0.00143 0.00428 -0.00354 -0.00692 + 31 3PX 0.00012 -0.00012 0.00034 0.00000 -0.00007 + 32 3PY 0.00000 0.00004 -0.00012 0.00002 0.00007 + 33 3PZ -0.00004 0.00004 0.00012 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00005 + 22 3PY 0.00000 0.00137 + 23 3PZ 0.00000 0.00000 0.00025 + 24 3 H 1S 0.00001 0.00001 0.00000 0.35167 + 25 2S 0.00007 -0.00007 0.00000 0.13680 0.12267 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4 H 1S 0.00001 0.00001 0.00000 -0.00024 -0.00354 + 30 2S 0.00007 -0.00007 0.00000 -0.00354 -0.00692 + 31 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3PX 0.00104 + 27 3PY 0.00000 0.00038 + 28 3PZ 0.00000 0.00000 0.00025 + 29 4 H 1S 0.00002 0.00000 0.00000 0.35167 + 30 2S 0.00000 0.00000 0.00000 0.13680 0.12267 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00104 + 32 3PY 0.00000 0.00038 + 33 3PZ 0.00000 0.00000 0.00025 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00006 1.00003 1.00003 0.00000 + 2 2S 2.00093 1.00080 1.00014 0.00066 + 3 3S 0.74986 0.40417 0.34569 0.05847 + 4 4S 0.51864 0.31706 0.20158 0.11548 + 5 5PX 1.99282 0.99641 0.99641 0.00000 + 6 5PY 1.99282 0.99641 0.99641 0.00000 + 7 5PZ 1.99148 0.99700 0.99448 0.00251 + 8 6PX 0.50173 0.25086 0.25086 0.00000 + 9 6PY 0.50173 0.25086 0.25086 0.00000 + 10 6PZ 0.41772 0.39617 0.02155 0.37462 + 11 7PX 0.23959 0.11980 0.11980 0.00000 + 12 7PY 0.23959 0.11980 0.11980 0.00000 + 13 7PZ 0.40211 0.39366 0.00845 0.38521 + 14 8D 0 0.02002 0.01667 0.00335 0.01332 + 15 8D+1 0.02058 0.01029 0.01029 0.00000 + 16 8D-1 0.02058 0.01029 0.01029 0.00000 + 17 8D+2 0.05070 0.02535 0.02535 0.00000 + 18 8D-2 0.05070 0.02535 0.02535 0.00000 + 19 2 H 1S 0.71907 0.36512 0.35395 0.01117 + 20 2S 0.36344 0.18378 0.17966 0.00412 + 21 3PX 0.00073 0.00037 0.00037 0.00000 + 22 3PY 0.01034 0.00518 0.00515 0.00003 + 23 3PZ 0.00253 0.00189 0.00064 0.00126 + 24 3 H 1S 0.71907 0.36512 0.35395 0.01117 + 25 2S 0.36344 0.18378 0.17966 0.00412 + 26 3PX 0.00793 0.00398 0.00395 0.00002 + 27 3PY 0.00313 0.00157 0.00156 0.00001 + 28 3PZ 0.00253 0.00189 0.00064 0.00126 + 29 4 H 1S 0.71907 0.36512 0.35395 0.01117 + 30 2S 0.36344 0.18378 0.17966 0.00412 + 31 3PX 0.00793 0.00398 0.00395 0.00002 + 32 3PY 0.00313 0.00157 0.00156 0.00001 + 33 3PZ 0.00253 0.00189 0.00064 0.00126 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 Si 12.586783 0.374962 0.374962 0.374962 + 2 H 0.374962 0.749595 -0.014223 -0.014223 + 3 H 0.374962 -0.014223 0.749595 -0.014223 + 4 H 0.374962 -0.014223 -0.014223 0.749595 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 Si 1.038034 -0.029257 -0.029257 -0.029257 + 2 H -0.029257 0.034799 0.005518 0.005518 + 3 H -0.029257 0.005518 0.034799 0.005518 + 4 H -0.029257 0.005518 0.005518 0.034799 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.288331 0.950263 + 2 H -0.096110 0.016579 + 3 H -0.096110 0.016579 + 4 H -0.096110 0.016579 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 1.000000 + Electronic spatial extent (au): = 59.5171 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.1726 Tot= 0.1726 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.2640 YY= -16.2640 ZZ= -16.2855 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0072 YY= 0.0072 ZZ= -0.0143 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -1.0301 ZZZ= -1.0448 XYY= 0.0000 + XXY= 1.0301 XXZ= 0.5661 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.5661 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -43.8456 YYYY= -43.8456 ZZZZ= -31.7689 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1299 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.6152 XXZZ= -12.5848 YYZZ= -12.5848 + XXYZ= 0.1299 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.561722606086D+01 E-N=-7.240870581682D+02 KE= 2.906118241647D+02 + Symmetry A' KE= 2.645660863913D+02 + Symmetry A" KE= 2.604573777341D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.791153 92.240538 + 2 (A1)--O -6.141826 13.248319 + 3 (E)--O -4.253996 12.199004 + 4 (E)--O -4.244587 12.199004 + 5 (A1)--O -4.244587 12.198665 + 6 (A1)--O -0.730553 1.057446 + 7 (E)--O -0.494152 0.823865 + 8 (E)--O -0.494152 0.823865 + 9 (A1)--O -0.334252 1.030412 + 10 (E)--V 0.160983 0.484818 + 11 (E)--V 0.160983 0.484818 + 12 (A1)--V 0.187112 0.854994 + 13 (A1)--V 0.378032 0.977856 + 14 (E)--V 0.410251 1.294925 + 15 (E)--V 0.410251 1.294925 + 16 (A1)--V 0.444632 1.682059 + 17 (E)--V 0.497604 0.954102 + 18 (E)--V 0.497604 0.954102 + 19 (E)--V 0.604136 1.328664 + 20 (E)--V 0.604136 1.328664 + 21 (A1)--V 0.640633 1.223395 + 22 (A1)--V 0.805785 1.927969 + 23 (E)--V 1.115439 2.084165 + 24 (E)--V 1.115439 2.084165 + 25 (A2)--V 1.475246 1.836028 + 26 (E)--V 1.596585 1.961085 + 27 (E)--V 1.596585 1.961085 + 28 (A1)--V 1.742425 2.126992 + 29 (E)--V 1.893235 2.256550 + 30 (E)--V 1.893235 2.256550 + 31 (A1)--V 2.095352 2.865335 + 32 (E)--V 2.257457 3.170199 + 33 (E)--V 2.257457 3.170199 + Total kinetic energy from orbitals= 2.916422364223D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.52426 -465.92415 -166.25332 -155.41557 + 2 H(1) 0.00661 29.52923 10.53676 9.84989 + 3 H(1) 0.00661 29.52923 10.53676 9.84989 + 4 H(1) 0.00661 29.52923 10.53676 9.84989 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.680564 -0.680564 1.361128 + 2 Atom -0.016691 0.010010 0.006681 + 3 Atom 0.003335 -0.010016 0.006681 + 4 Atom 0.003335 -0.010016 0.006681 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.011066 + 3 Atom -0.011562 -0.009584 0.005533 + 4 Atom 0.011562 0.009584 0.005533 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6806 72.197 25.762 24.082 0.9035 -0.4286 0.0000 + 1 Si(29) Bbb -0.6806 72.197 25.762 24.082 0.4286 0.9035 0.0000 + Bcc 1.3611 -144.394 -51.523 -48.165 0.0000 0.0000 1.0000 + + Baa -0.0167 -8.906 -3.178 -2.971 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.0000 0.6524 0.7579 + Bcc 0.0195 10.424 3.719 3.477 0.0000 0.7579 -0.6524 + + Baa -0.0167 -8.906 -3.178 -2.971 0.5000 0.8660 0.0000 + 3 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.5650 -0.3262 0.7579 + Bcc 0.0195 10.424 3.719 3.477 0.6563 -0.3789 -0.6524 + + Baa -0.0167 -8.906 -3.178 -2.971 -0.5000 0.8660 0.0000 + 4 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 -0.5650 -0.3262 0.7579 + Bcc 0.0195 10.424 3.719 3.477 0.6563 0.3789 0.6524 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3Si1(2)\LOOS\26-Mar-201 + 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Si\X,1,1.\H,1,1.48 + 480778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,1,1.484 + 80778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=2-A1\HF + =-290.6236218\MP2=-290.7192309\MP3=-290.7404236\PUHF=-290.6236218\PMP2 + -0=-290.7192309\MP4SDQ=-290.7448591\CCSD=-290.7460557\CCSD(T)=-290.748 + 2448\RMSD=9.703e-10\PG=C03V [C3(Si1),3SGV(H1)]\\@ + + + IT MATTERS NOT HOW DEEP YOU PLOW, + BUT HOW LONG YOU STAY IN THE FURROW. + Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:11:44 2019. diff --git a/G09/Molecules/VDZ/SiH3.xyz b/G09/Molecules/VDZ/SiH3.xyz new file mode 100644 index 0000000..a723889 --- /dev/null +++ b/G09/Molecules/VDZ/SiH3.xyz @@ -0,0 +1,9 @@ +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/G09/Molecules/VDZ/SiH4.inp b/G09/Molecules/VDZ/SiH4.inp new file mode 100644 index 0000000..10c286a --- /dev/null +++ b/G09/Molecules/VDZ/SiH4.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/G09/Molecules/VDZ/SiH4.out b/G09/Molecules/VDZ/SiH4.out new file mode 100644 index 0000000..5be6f09 --- /dev/null +++ b/G09/Molecules/VDZ/SiH4.out @@ -0,0 +1,1670 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH4.inp + Output=SiH4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40049.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40050. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:11:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + H 1 R + H 1 R 2 109.47122 + H 1 R 2 109.47122 3 120. 0 + H 1 R 2 109.47122 3 -120. 0 + Variables: + R 1.48242 + + 3 tetrahedral angles replaced. + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + 3 tetrahedral angles replaced. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 28 1 1 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.482420 + 3 1 0 1.397639 0.000000 -0.494140 + 4 1 0 -0.698819 -1.210391 -0.494140 + 5 1 0 -0.698819 1.210391 -0.494140 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Si 0.000000 + 2 H 1.482420 0.000000 + 3 H 1.482420 2.420781 0.000000 + 4 H 1.482420 2.420781 2.420781 0.000000 + 5 H 1.482420 2.420781 2.420781 2.420781 0.000000 + Stoichiometry H4Si + Framework group TD[O(Si),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 0.855876 0.855876 0.855876 + 3 1 0 -0.855876 -0.855876 0.855876 + 4 1 0 -0.855876 0.855876 -0.855876 + 5 1 0 0.855876 -0.855876 -0.855876 + --------------------------------------------------------------------- + Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698 + Leave Link 202 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 70 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2750000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 1.617370308717 1.617370308717 1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 1.617370308717 1.617370308717 1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 1.617370308717 1.617370308717 1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 -1.617370308717 -1.617370308717 1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 -1.617370308717 -1.617370308717 1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 -1.617370308717 -1.617370308717 1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 15 S 3 bf 29 - 29 -1.617370308717 1.617370308717 -1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 16 S 1 bf 30 - 30 -1.617370308717 1.617370308717 -1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 17 P 1 bf 31 - 33 -1.617370308717 1.617370308717 -1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 18 S 3 bf 34 - 34 1.617370308717 -1.617370308717 -1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 19 S 1 bf 35 - 35 1.617370308717 -1.617370308717 -1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 20 P 1 bf 36 - 38 1.617370308717 -1.617370308717 -1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A symmetry. + There are 9 symmetry adapted cartesian basis functions of B1 symmetry. + There are 9 symmetry adapted cartesian basis functions of B2 symmetry. + There are 9 symmetry adapted cartesian basis functions of B3 symmetry. + There are 11 symmetry adapted basis functions of A symmetry. + There are 9 symmetry adapted basis functions of B1 symmetry. + There are 9 symmetry adapted basis functions of B2 symmetry. + There are 9 symmetry adapted basis functions of B3 symmetry. + 38 basis functions, 99 primitive gaussians, 39 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 21.3018226145 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 38 RedAO= T EigKep= 1.59D-02 NBF= 11 9 9 9 + NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 11 9 9 9 + Leave Link 302 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -291.016697390631 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) + (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) + (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1156180. + IVT= 24235 IEndB= 24235 NGot= 33554432 MDV= 33389524 + LenX= 33389524 LenY= 33387562 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -291.220196861211 + DIIS: error= 3.82D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -291.220196861211 IErMin= 1 ErrMin= 3.82D-02 + ErrMax= 3.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-02 BMatP= 2.98D-02 + IDIUse=3 WtCom= 6.18D-01 WtEn= 3.82D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.659 Goal= None Shift= 0.000 + GapD= 0.659 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.23D-03 MaxDP=5.46D-02 OVMax= 4.46D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -291.242278570310 Delta-E= -0.022081709099 Rises=F Damp=F + DIIS: error= 2.66D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -291.242278570310 IErMin= 2 ErrMin= 2.66D-03 + ErrMax= 2.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-04 BMatP= 2.98D-02 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02 + Coeff-Com: -0.612D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.596D-01 0.106D+01 + Gap= 0.653 Goal= None Shift= 0.000 + RMSDP=9.03D-04 MaxDP=9.78D-03 DE=-2.21D-02 OVMax= 7.95D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -291.242845537696 Delta-E= -0.000566967386 Rises=F Damp=F + DIIS: error= 7.55D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -291.242845537696 IErMin= 3 ErrMin= 7.55D-04 + ErrMax= 7.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 3.49D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03 + Coeff-Com: 0.669D-02-0.181D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.664D-02-0.180D+00 0.117D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=2.51D-04 MaxDP=2.29D-03 DE=-5.67D-04 OVMax= 2.74D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -291.242885869010 Delta-E= -0.000040331314 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -291.242885869010 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-07 BMatP= 1.31D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: 0.578D-03-0.263D-01-0.900D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.577D-03-0.263D-01-0.898D-01 0.112D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=6.37D-05 MaxDP=5.81D-04 DE=-4.03D-05 OVMax= 7.26D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -291.242887977787 Delta-E= -0.000002108776 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -291.242887977787 IErMin= 5 ErrMin= 2.24D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 6.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-03 0.992D-02-0.120D-01-0.237D+00 0.124D+01 + Coeff: -0.186D-03 0.992D-02-0.120D-01-0.237D+00 0.124D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=1.09D-05 MaxDP=8.24D-05 DE=-2.11D-06 OVMax= 1.33D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -291.242888036260 Delta-E= -0.000000058474 Rises=F Damp=F + DIIS: error= 3.02D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -291.242888036260 IErMin= 6 ErrMin= 3.02D-06 + ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.287D-04-0.140D-02 0.413D-02 0.197D-01-0.203D+00 0.118D+01 + Coeff: 0.287D-04-0.140D-02 0.413D-02 0.197D-01-0.203D+00 0.118D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=1.59D-05 DE=-5.85D-08 OVMax= 1.14D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -291.242888036777 Delta-E= -0.000000000517 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -291.242888036777 IErMin= 7 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.226D-05 0.154D-03-0.592D-03-0.129D-02 0.259D-01-0.232D+00 + Coeff-Com: 0.121D+01 + Coeff: -0.226D-05 0.154D-03-0.592D-03-0.129D-02 0.259D-01-0.232D+00 + Coeff: 0.121D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=1.55D-06 DE=-5.17D-10 OVMax= 1.23D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -291.242888036783 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.31D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -291.242888036783 IErMin= 8 ErrMin= 1.31D-08 + ErrMax= 1.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-15 BMatP= 1.85D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-06-0.694D-05 0.361D-04-0.949D-05-0.117D-02 0.128D-01 + Coeff-Com: -0.933D-01 0.108D+01 + Coeff: 0.113D-06-0.694D-05 0.361D-04-0.949D-05-0.117D-02 0.128D-01 + Coeff: -0.933D-01 0.108D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=4.08D-09 MaxDP=5.17D-08 DE=-5.91D-12 OVMax= 3.37D-08 + + SCF Done: E(ROHF) = -291.242888037 A.U. after 8 cycles + NFock= 8 Conv=0.41D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.912139624883D+02 PE=-7.366768375627D+02 EE= 1.329181644231D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.00D-04 + Largest core mixing into a valence orbital is 9.19D-05 + Largest valence mixing into a core orbital is 2.00D-04 + Largest core mixing into a valence orbital is 9.19D-05 + Range of M.O.s used for correlation: 6 38 + NBasis= 38 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 33 NOA= 4 NOB= 4 NVA= 29 NVB= 29 + Singles contribution to E2= -0.2863364461D-17 + Leave Link 801 at Tue Mar 26 00:11:46 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33345337 + LASXX= 15951 LTotXX= 15951 LenRXX= 33648 + LTotAB= 17697 MaxLAS= 50292 LenRXY= 0 + NonZer= 49599 LenScr= 720896 LnRSAI= 50292 + LnScr1= 720896 LExtra= 0 Total= 1525732 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33345337 + LASXX= 15951 LTotXX= 15951 LenRXX= 29676 + LTotAB= 13725 MaxLAS= 50292 LenRXY= 0 + NonZer= 45627 LenScr= 720896 LnRSAI= 50292 + LnScr1= 720896 LExtra= 0 Total= 1521760 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3052999836D-02 E2= -0.6008577988D-02 + alpha-beta T2 = 0.4356492180D-01 E2= -0.1043804278D+00 + beta-beta T2 = 0.3052999836D-02 E2= -0.6008577988D-02 + ANorm= 0.1024534490D+01 + E2 = -0.1163975837D+00 EUMP2 = -0.29135928562052D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29124288804D+03 E(PMP2)= -0.29135928562D+03 + Leave Link 804 at Tue Mar 26 00:11:46 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1098977. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.26863598D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3041314D-02 conv= 1.00D-05. + RLE energy= -0.1144511620 + E3= -0.24884074D-01 EROMP3= -0.29138416969D+03 + E4(SDQ)= -0.50052899D-02 ROMP4(SDQ)= -0.29138917498D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11441806 E(Corr)= -291.35730610 + NORM(A)= 0.10236206D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.4786971D-01 conv= 1.00D-05. + RLE energy= -0.1208971074 + DE(Corr)= -0.13893886 E(CORR)= -291.38182690 Delta=-2.45D-02 + NORM(A)= 0.10264446D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0127382D-01 conv= 1.00D-05. + RLE energy= -0.1254528703 + DE(Corr)= -0.14051197 E(CORR)= -291.38340001 Delta=-1.57D-03 + NORM(A)= 0.10287522D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6631082D-01 conv= 1.00D-05. + RLE energy= -0.1404408658 + DE(Corr)= -0.14175256 E(CORR)= -291.38464060 Delta=-1.24D-03 + NORM(A)= 0.10371481D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.2876144D-02 conv= 1.00D-05. + RLE energy= -0.1500152910 + DE(Corr)= -0.14562442 E(CORR)= -291.38851246 Delta=-3.87D-03 + NORM(A)= 0.10433132D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0084925D-02 conv= 1.00D-05. + RLE energy= -0.1473437035 + DE(Corr)= -0.14803921 E(CORR)= -291.39092725 Delta=-2.41D-03 + NORM(A)= 0.10415457D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.7164180D-04 conv= 1.00D-05. + RLE energy= -0.1473794579 + DE(Corr)= -0.14736746 E(CORR)= -291.39025550 Delta= 6.72D-04 + NORM(A)= 0.10415764D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.6696214D-05 conv= 1.00D-05. + RLE energy= -0.1473777231 + DE(Corr)= -0.14737782 E(CORR)= -291.39026586 Delta=-1.04D-05 + NORM(A)= 0.10415755D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3204532D-05 conv= 1.00D-05. + RLE energy= -0.1473771036 + DE(Corr)= -0.14737731 E(CORR)= -291.39026534 Delta= 5.18D-07 + NORM(A)= 0.10415750D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.9662336D-06 conv= 1.00D-05. + RLE energy= -0.1473771161 + DE(Corr)= -0.14737712 E(CORR)= -291.39026516 Delta= 1.83D-07 + NORM(A)= 0.10415750D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.4272265D-07 conv= 1.00D-05. + RLE energy= -0.1473771178 + DE(Corr)= -0.14737712 E(CORR)= -291.39026515 Delta= 6.88D-09 + NORM(A)= 0.10415749D+01 + CI/CC converged in 11 iterations to DelEn= 6.88D-09 Conv= 1.00D-07 ErrA1= 9.43D-07 Conv= 1.00D-05 + Largest amplitude= 2.77D-02 + Time for triples= 13.37 seconds. + T4(CCSD)= -0.24997963D-02 + T5(CCSD)= 0.58880901D-04 + CCSD(T)= -0.29139270607D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 16.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) + (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) + (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -68.78140 -6.13188 -4.23781 -4.23781 -4.23781 + Alpha occ. eigenvalues -- -0.73267 -0.48464 -0.48464 -0.48464 + Alpha virt. eigenvalues -- 0.16920 0.16920 0.16920 0.21376 0.41510 + Alpha virt. eigenvalues -- 0.41510 0.41510 0.50930 0.50930 0.52318 + Alpha virt. eigenvalues -- 0.61222 0.61222 0.61222 0.78088 1.12933 + Alpha virt. eigenvalues -- 1.12933 1.12933 1.48235 1.48235 1.48235 + Alpha virt. eigenvalues -- 1.77174 1.77174 1.77174 1.97542 1.97542 + Alpha virt. eigenvalues -- 2.10130 2.26400 2.26400 2.26400 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O + Eigenvalues -- -68.78140 -6.13188 -4.23781 -4.23781 -4.23781 + 1 1 Si 1S 1.00084 -0.26468 0.00000 0.00000 0.00000 + 2 2S -0.00309 1.03280 0.00000 0.00000 0.00000 + 3 3S 0.00069 0.03441 0.00000 0.00000 0.00000 + 4 4S -0.00068 -0.02451 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.99444 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.99444 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99444 + 8 6PX 0.00000 0.00000 0.01866 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.01866 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01866 + 11 7PX 0.00000 0.00000 -0.00349 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.00349 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00349 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.00014 0.00000 + 16 8D-1 0.00000 0.00000 -0.00014 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00014 + 19 2 H 1S -0.00006 -0.00080 0.00061 0.00061 0.00061 + 20 2S 0.00013 0.00462 0.00067 0.00067 0.00067 + 21 3PX 0.00002 0.00006 -0.00035 -0.00034 -0.00034 + 22 3PY 0.00002 0.00006 -0.00034 -0.00035 -0.00034 + 23 3PZ 0.00002 0.00006 -0.00034 -0.00034 -0.00035 + 24 3 H 1S -0.00006 -0.00080 -0.00061 -0.00061 0.00061 + 25 2S 0.00013 0.00462 -0.00067 -0.00067 0.00067 + 26 3PX -0.00002 -0.00006 -0.00035 -0.00034 0.00034 + 27 3PY -0.00002 -0.00006 -0.00034 -0.00035 0.00034 + 28 3PZ 0.00002 0.00006 0.00034 0.00034 -0.00035 + 29 4 H 1S -0.00006 -0.00080 -0.00061 0.00061 -0.00061 + 30 2S 0.00013 0.00462 -0.00067 0.00067 -0.00067 + 31 3PX -0.00002 -0.00006 -0.00035 0.00034 -0.00034 + 32 3PY 0.00002 0.00006 0.00034 -0.00035 0.00034 + 33 3PZ -0.00002 -0.00006 -0.00034 0.00034 -0.00035 + 34 5 H 1S -0.00006 -0.00080 0.00061 -0.00061 -0.00061 + 35 2S 0.00013 0.00462 0.00067 -0.00067 -0.00067 + 36 3PX 0.00002 0.00006 -0.00035 0.00034 0.00034 + 37 3PY -0.00002 -0.00006 0.00034 -0.00035 -0.00034 + 38 3PZ -0.00002 -0.00006 0.00034 -0.00034 -0.00035 + 6 7 8 9 10 + (A1)--O (T2)--O (T2)--O (T2)--O (T2)--V + Eigenvalues -- -0.73267 -0.48464 -0.48464 -0.48464 0.16920 + 1 1 Si 1S 0.05571 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.22486 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.40904 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.23866 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.15945 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.15945 0.00000 + 7 5PZ 0.00000 0.00000 -0.15945 0.00000 -0.08222 + 8 6PX 0.00000 0.33482 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.33482 0.00000 + 10 6PZ 0.00000 0.00000 0.33482 0.00000 0.13764 + 11 7PX 0.00000 0.15148 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.15148 0.00000 + 13 7PZ 0.00000 0.00000 0.15148 0.00000 1.68279 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.09086 0.00000 + 16 8D-1 0.00000 0.09086 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.09086 0.00000 -0.09711 + 19 2 H 1S 0.17438 0.22219 0.22219 0.22219 -0.08999 + 20 2S 0.05330 0.13797 0.13797 0.13797 -0.83749 + 21 3PX -0.01000 -0.00392 -0.00868 -0.00868 0.00064 + 22 3PY -0.01000 -0.00868 -0.00868 -0.00392 0.00064 + 23 3PZ -0.01000 -0.00868 -0.00392 -0.00868 0.01483 + 24 3 H 1S 0.17438 -0.22219 0.22219 -0.22219 -0.08999 + 25 2S 0.05330 -0.13797 0.13797 -0.13797 -0.83749 + 26 3PX 0.01000 -0.00392 0.00868 -0.00868 -0.00064 + 27 3PY 0.01000 -0.00868 0.00868 -0.00392 -0.00064 + 28 3PZ -0.01000 0.00868 -0.00392 0.00868 0.01483 + 29 4 H 1S 0.17438 -0.22219 -0.22219 0.22219 0.08999 + 30 2S 0.05330 -0.13797 -0.13797 0.13797 0.83749 + 31 3PX 0.01000 -0.00392 -0.00868 0.00868 0.00064 + 32 3PY -0.01000 0.00868 0.00868 -0.00392 -0.00064 + 33 3PZ 0.01000 -0.00868 -0.00392 0.00868 0.01483 + 34 5 H 1S 0.17438 0.22219 -0.22219 -0.22219 0.08999 + 35 2S 0.05330 0.13797 -0.13797 -0.13797 0.83749 + 36 3PX -0.01000 -0.00392 0.00868 0.00868 -0.00064 + 37 3PY 0.01000 0.00868 -0.00868 -0.00392 0.00064 + 38 3PZ 0.01000 0.00868 -0.00392 -0.00868 0.01483 + 11 12 13 14 15 + (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V + Eigenvalues -- 0.16920 0.16920 0.21376 0.41510 0.41510 + 1 1 Si 1S 0.00000 0.00000 0.04916 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.21026 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.42138 0.00000 0.00000 + 4 4S 0.00000 0.00000 2.69987 0.00000 0.00000 + 5 5PX 0.00000 -0.08222 0.00000 0.00000 0.00000 + 6 5PY -0.08222 0.00000 0.00000 0.00000 -0.22520 + 7 5PZ 0.00000 0.00000 0.00000 -0.22520 0.00000 + 8 6PX 0.00000 0.13764 0.00000 0.00000 0.00000 + 9 6PY 0.13764 0.00000 0.00000 0.00000 0.99738 + 10 6PZ 0.00000 0.00000 0.00000 0.99738 0.00000 + 11 7PX 0.00000 1.68279 0.00000 0.00000 0.00000 + 12 7PY 1.68279 0.00000 0.00000 0.00000 -0.39127 + 13 7PZ 0.00000 0.00000 0.00000 -0.39127 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 -0.09711 0.00000 0.00000 0.00000 0.22145 + 16 8D-1 0.00000 -0.09711 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.22145 0.00000 + 19 2 H 1S -0.08999 -0.08999 -0.03340 0.18155 0.18155 + 20 2S -0.83749 -0.83749 -1.15639 -0.56036 -0.56036 + 21 3PX 0.00064 0.01483 -0.00002 -0.00392 -0.00392 + 22 3PY 0.01483 0.00064 -0.00002 -0.00392 0.00777 + 23 3PZ 0.00064 0.00064 -0.00002 0.00777 -0.00392 + 24 3 H 1S 0.08999 0.08999 -0.03340 0.18155 -0.18155 + 25 2S 0.83749 0.83749 -1.15639 -0.56036 0.56036 + 26 3PX 0.00064 0.01483 0.00002 0.00392 -0.00392 + 27 3PY 0.01483 0.00064 0.00002 0.00392 0.00777 + 28 3PZ -0.00064 -0.00064 -0.00002 0.00777 0.00392 + 29 4 H 1S -0.08999 0.08999 -0.03340 -0.18155 0.18155 + 30 2S -0.83749 0.83749 -1.15639 0.56036 -0.56036 + 31 3PX -0.00064 0.01483 0.00002 -0.00392 0.00392 + 32 3PY 0.01483 -0.00064 -0.00002 0.00392 0.00777 + 33 3PZ -0.00064 0.00064 0.00002 0.00777 0.00392 + 34 5 H 1S 0.08999 -0.08999 -0.03340 -0.18155 -0.18155 + 35 2S 0.83749 -0.83749 -1.15639 0.56036 0.56036 + 36 3PX -0.00064 0.01483 -0.00002 0.00392 0.00392 + 37 3PY 0.01483 -0.00064 0.00002 -0.00392 0.00777 + 38 3PZ 0.00064 -0.00064 0.00002 0.00777 -0.00392 + 16 17 18 19 20 + (T2)--V (E)--V (E)--V (A1)--V (T2)--V + Eigenvalues -- 0.41510 0.50930 0.50930 0.52318 0.61222 + 1 1 Si 1S 0.00000 0.00000 0.00000 -0.05573 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.37236 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.78428 0.00000 + 4 4S 0.00000 0.00000 0.00000 4.44912 0.00000 + 5 5PX -0.22520 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.16316 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.99738 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.65727 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.39127 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 1.89229 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.94063 -0.12436 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.93980 + 16 8D-1 0.22145 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.12436 0.94063 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.18155 0.00000 0.00000 -0.36175 0.18331 + 20 2S -0.56036 0.00000 0.00000 -0.78558 -1.15277 + 21 3PX 0.00777 -0.01381 0.03339 0.00748 0.04109 + 22 3PY -0.00392 -0.02201 -0.02865 0.00748 0.01431 + 23 3PZ -0.00392 0.03582 -0.00474 0.00748 0.04109 + 24 3 H 1S -0.18155 0.00000 0.00000 -0.36175 -0.18331 + 25 2S 0.56036 0.00000 0.00000 -0.78558 1.15277 + 26 3PX 0.00777 0.01381 -0.03339 -0.00748 0.04109 + 27 3PY -0.00392 0.02201 0.02865 -0.00748 0.01431 + 28 3PZ 0.00392 0.03582 -0.00474 0.00748 -0.04109 + 29 4 H 1S -0.18155 0.00000 0.00000 -0.36175 0.18331 + 30 2S 0.56036 0.00000 0.00000 -0.78558 -1.15277 + 31 3PX 0.00777 0.01381 -0.03339 -0.00748 -0.04109 + 32 3PY 0.00392 -0.02201 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0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 34 5 H 1S 0.00000 0.00001 0.00001 -0.00024 -0.00380 + 35 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903 + 36 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 26 27 28 29 30 + 26 3PX 0.00053 + 27 3PY 0.00000 0.00053 + 28 3PZ 0.00000 0.00000 0.00053 + 29 4 H 1S 0.00000 0.00001 0.00001 0.35704 + 30 2S 0.00000 0.00000 0.00000 0.13870 0.11995 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5 H 1S 0.00001 0.00000 0.00001 -0.00024 -0.00380 + 35 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903 + 36 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 3PX 0.00053 + 32 3PY 0.00000 0.00053 + 33 3PZ 0.00000 0.00000 0.00053 + 34 5 H 1S 0.00001 0.00001 0.00000 0.35704 + 35 2S 0.00000 0.00000 0.00000 0.13870 0.11995 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 + 36 3PX 0.00053 + 37 3PY 0.00000 0.00053 + 38 3PZ 0.00000 0.00000 0.00053 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00007 1.00003 1.00003 0.00000 + 2 2S 2.00139 1.00069 1.00069 0.00000 + 3 3S 0.73159 0.36580 0.36580 0.00000 + 4 4S 0.41859 0.20929 0.20929 0.00000 + 5 5PX 1.99272 0.99636 0.99636 0.00000 + 6 5PY 1.99272 0.99636 0.99636 0.00000 + 7 5PZ 1.99272 0.99636 0.99636 0.00000 + 8 6PX 0.49524 0.24762 0.24762 0.00000 + 9 6PY 0.49524 0.24762 0.24762 0.00000 + 10 6PZ 0.49524 0.24762 0.24762 0.00000 + 11 7PX 0.23897 0.11948 0.11948 0.00000 + 12 7PY 0.23897 0.11948 0.11948 0.00000 + 13 7PZ 0.23897 0.11948 0.11948 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.07309 0.03655 0.03655 0.00000 + 16 8D-1 0.07309 0.03655 0.03655 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.07309 0.03655 0.03655 0.00000 + 19 2 H 1S 0.72941 0.36471 0.36471 0.00000 + 20 2S 0.36996 0.18498 0.18498 0.00000 + 21 3PX 0.00424 0.00212 0.00212 0.00000 + 22 3PY 0.00424 0.00212 0.00212 0.00000 + 23 3PZ 0.00424 0.00212 0.00212 0.00000 + 24 3 H 1S 0.72941 0.36471 0.36471 0.00000 + 25 2S 0.36996 0.18498 0.18498 0.00000 + 26 3PX 0.00424 0.00212 0.00212 0.00000 + 27 3PY 0.00424 0.00212 0.00212 0.00000 + 28 3PZ 0.00424 0.00212 0.00212 0.00000 + 29 4 H 1S 0.72941 0.36471 0.36471 0.00000 + 30 2S 0.36996 0.18498 0.18498 0.00000 + 31 3PX 0.00424 0.00212 0.00212 0.00000 + 32 3PY 0.00424 0.00212 0.00212 0.00000 + 33 3PZ 0.00424 0.00212 0.00212 0.00000 + 34 5 H 1S 0.72941 0.36471 0.36471 0.00000 + 35 2S 0.36996 0.18498 0.18498 0.00000 + 36 3PX 0.00424 0.00212 0.00212 0.00000 + 37 3PY 0.00424 0.00212 0.00212 0.00000 + 38 3PZ 0.00424 0.00212 0.00212 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 Si 11.925353 0.406581 0.406581 0.406581 0.406581 + 2 H 0.406581 0.755987 -0.016829 -0.016829 -0.016829 + 3 H 0.406581 -0.016829 0.755987 -0.016829 -0.016829 + 4 H 0.406581 -0.016829 -0.016829 0.755987 -0.016829 + 5 H 0.406581 -0.016829 -0.016829 -0.016829 0.755987 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.448322 0.000000 + 2 H -0.112081 0.000000 + 3 H -0.112081 0.000000 + 4 H -0.112081 0.000000 + 5 H -0.112081 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + Electronic spatial extent (au): = 69.0353 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.8778 YY= -16.8778 ZZ= -16.8778 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= -1.4443 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -43.4622 YYYY= -43.4622 ZZZZ= -43.4622 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.4146 XXZZ= -14.4146 YYZZ= -14.4146 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.130182261446D+01 E-N=-7.366768376608D+02 KE= 2.912139624883D+02 + Symmetry A KE= 2.130946667407D+02 + Symmetry B1 KE= 2.603976524923D+01 + Symmetry B2 KE= 2.603976524923D+01 + Symmetry B3 KE= 2.603976524923D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.781400 92.240049 + 2 (A1)--O -6.131882 13.243913 + 3 (T2)--O -4.237805 12.197911 + 4 (T2)--O -4.237805 12.197911 + 5 (T2)--O -4.237805 12.197911 + 6 (A1)--O -0.732667 1.063372 + 7 (T2)--O -0.484636 0.821971 + 8 (T2)--O -0.484636 0.821971 + 9 (T2)--O -0.484636 0.821971 + 10 (T2)--V 0.169205 0.478527 + 11 (T2)--V 0.169205 0.478527 + 12 (T2)--V 0.169205 0.478527 + 13 (A1)--V 0.213756 1.049942 + 14 (T2)--V 0.415097 1.294423 + 15 (T2)--V 0.415097 1.294423 + 16 (T2)--V 0.415097 1.294423 + 17 (E)--V 0.509300 0.951576 + 18 (E)--V 0.509300 0.951576 + 19 (A1)--V 0.523182 0.957838 + 20 (T2)--V 0.612220 1.333537 + 21 (T2)--V 0.612220 1.333537 + 22 (T2)--V 0.612220 1.333537 + 23 (A1)--V 0.780880 2.071958 + 24 (T2)--V 1.129332 2.091133 + 25 (T2)--V 1.129332 2.091133 + 26 (T2)--V 1.129332 2.091133 + 27 (T1)--V 1.482354 1.838496 + 28 (T1)--V 1.482354 1.838496 + 29 (T1)--V 1.482354 1.838496 + 30 (T2)--V 1.771737 2.127880 + 31 (T2)--V 1.771737 2.127880 + 32 (T2)--V 1.771737 2.127880 + 33 (E)--V 1.975422 2.332601 + 34 (E)--V 1.975422 2.332601 + 35 (A1)--V 2.101302 2.881269 + 36 (T2)--V 2.263998 3.171979 + 37 (T2)--V 2.263998 3.171979 + 38 (T2)--V 2.263998 3.171979 + Total kinetic energy from orbitals= 2.912139624883D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H4Si1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\H,1,1.48241986\H,1 + ,1.48241986,2,109.47122063\H,1,1.48241986,2,109.47122063,3,120.,0\H,1, + 1.48241986,2,109.47122063,3,-120.,0\\Version=ES64L-G09RevD.01\State=1- + A1\HF=-291.242888\MP2=-291.3592856\MP3=-291.3841697\PUHF=-291.242888\P + MP2-0=-291.3592856\MP4SDQ=-291.389175\CCSD=-291.3902652\CCSD(T)=-291.3 + 927061\RMSD=4.076e-09\PG=TD [O(Si1),4C3(H1)]\\@ + + + SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. + Job cpu time: 0 days 0 hours 0 minutes 18.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:12:32 2019. diff --git a/G09/Molecules/VDZ/SiH4.xyz b/G09/Molecules/VDZ/SiH4.xyz new file mode 100644 index 0000000..709b96c --- /dev/null +++ b/G09/Molecules/VDZ/SiH4.xyz @@ -0,0 +1,8 @@ +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/G09/Molecules/VDZ/SiO.inp b/G09/Molecules/VDZ/SiO.inp new file mode 100644 index 0000000..11958b2 --- /dev/null +++ b/G09/Molecules/VDZ/SiO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/G09/Molecules/VDZ/SiO.out b/G09/Molecules/VDZ/SiO.out new file mode 100644 index 0000000..5c5b698 --- /dev/null +++ b/G09/Molecules/VDZ/SiO.out @@ -0,0 +1,1449 @@ + Entering Gaussian System, Link 0=g09 + Input=SiO.inp + Output=SiO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40052.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40053. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:12:32 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + O 1 sio + Variables: + sio 1.51283 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 28 16 + AtmWgt= 27.9769284 15.9949146 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 14.0000000 8.0000000 + Leave Link 101 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.512826 + --------------------------------------------------------------------- + Stoichiometry OSi + Framework group C*V[C*(OSi)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.550118 + 2 8 0 0.000000 0.000000 -0.962707 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 21.6986177 21.6986177 + Leave Link 202 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.039573247224 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.039573247224 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.039573247224 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.039573247224 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.039573247224 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.039573247224 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.039573247224 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.039573247224 + 0.2750000000D+00 0.1000000000D+01 + Atom O2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 -1.819253182642 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 10 S 7 bf 20 - 20 0.000000000000 0.000000000000 -1.819253182642 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -1.819253182642 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 12 P 3 bf 22 - 24 0.000000000000 0.000000000000 -1.819253182642 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 -1.819253182642 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 -1.819253182642 + 0.1185000000D+01 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 39.1769149851 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 5.68D-02 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -363.536470503659 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1014234. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -363.609743030062 + DIIS: error= 8.00D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -363.609743030062 IErMin= 1 ErrMin= 8.00D-02 + ErrMax= 8.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-01 BMatP= 2.31D-01 + IDIUse=3 WtCom= 2.00D-01 WtEn= 8.00D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.285 Goal= None Shift= 0.000 + GapD= 0.285 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.79D-02 MaxDP=2.07D-01 OVMax= 3.03D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -363.683997865421 Delta-E= -0.074254835360 Rises=F Damp=T + DIIS: error= 2.80D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -363.683997865421 IErMin= 2 ErrMin= 2.80D-02 + ErrMax= 2.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 2.31D-01 + IDIUse=3 WtCom= 7.20D-01 WtEn= 2.80D-01 + Coeff-Com: 0.226D-01 0.977D+00 + Coeff-En: 0.120D+00 0.880D+00 + Coeff: 0.499D-01 0.950D+00 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=2.98D-03 MaxDP=3.56D-02 DE=-7.43D-02 OVMax= 1.75D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -363.788487850202 Delta-E= -0.104489984780 Rises=F Damp=F + DIIS: error= 6.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -363.788487850202 IErMin= 3 ErrMin= 6.22D-03 + ErrMax= 6.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.57D-02 + IDIUse=3 WtCom= 9.38D-01 WtEn= 6.22D-02 + Coeff-Com: -0.641D-01 0.363D-01 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.601D-01 0.340D-01 0.103D+01 + Gap= 0.486 Goal= None Shift= 0.000 + RMSDP=1.05D-03 MaxDP=9.07D-03 DE=-1.04D-01 OVMax= 1.45D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -363.789799797163 Delta-E= -0.001311946962 Rises=F Damp=F + DIIS: error= 8.02D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -363.789799797163 IErMin= 4 ErrMin= 8.02D-04 + ErrMax= 8.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 1.10D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03 + Coeff-Com: 0.228D-01-0.300D-01-0.308D+00 0.132D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.226D-01-0.297D-01-0.306D+00 0.131D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=3.68D-04 MaxDP=2.89D-03 DE=-1.31D-03 OVMax= 5.08D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -363.789868042104 Delta-E= -0.000068244940 Rises=F Damp=F + DIIS: error= 1.01D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -363.789868042104 IErMin= 5 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-07 BMatP= 2.44D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 + Coeff-Com: -0.463D-03 0.175D-02 0.756D-03-0.114D+00 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.463D-03 0.175D-02 0.755D-03-0.114D+00 0.111D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=5.92D-05 MaxDP=4.55D-04 DE=-6.82D-05 OVMax= 8.46D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -363.789869791243 Delta-E= -0.000001749139 Rises=F Damp=F + DIIS: error= 6.51D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -363.789869791243 IErMin= 6 ErrMin= 6.51D-05 + ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 5.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D-02 0.180D-02 0.983D-02-0.162D-01-0.249D+00 0.126D+01 + Coeff: -0.124D-02 0.180D-02 0.983D-02-0.162D-01-0.249D+00 0.126D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=1.28D-04 DE=-1.75D-06 OVMax= 2.64D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -363.789870002717 Delta-E= -0.000000211474 Rises=F Damp=F + DIIS: error= 2.35D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -363.789870002717 IErMin= 7 ErrMin= 2.35D-05 + ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.422D-03-0.569D-03-0.544D-02 0.165D-01 0.327D-01-0.643D+00 + Coeff-Com: 0.160D+01 + Coeff: 0.422D-03-0.569D-03-0.544D-02 0.165D-01 0.327D-01-0.643D+00 + Coeff: 0.160D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=8.22D-06 MaxDP=8.87D-05 DE=-2.11D-07 OVMax= 1.24D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -363.789870033761 Delta-E= -0.000000031044 Rises=F Damp=F + DIIS: error= 2.41D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -363.789870033761 IErMin= 8 ErrMin= 2.41D-06 + ErrMax= 2.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 1.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.378D-04 0.317D-04 0.112D-02-0.341D-02 0.787D-02 0.990D-01 + Coeff-Com: -0.398D+00 0.129D+01 + Coeff: -0.378D-04 0.317D-04 0.112D-02-0.341D-02 0.787D-02 0.990D-01 + Coeff: -0.398D+00 0.129D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=9.55D-07 MaxDP=1.01D-05 DE=-3.10D-08 OVMax= 1.13D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -363.789870034250 Delta-E= -0.000000000489 Rises=F Damp=F + DIIS: error= 4.48D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -363.789870034250 IErMin= 9 ErrMin= 4.48D-07 + ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 2.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.583D-05 0.992D-05-0.489D-04 0.159D-03-0.145D-02-0.263D-02 + Coeff-Com: 0.211D-01-0.135D+00 0.112D+01 + Coeff: -0.583D-05 0.992D-05-0.489D-04 0.159D-03-0.145D-02-0.263D-02 + Coeff: 0.211D-01-0.135D+00 0.112D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=9.17D-08 MaxDP=8.60D-07 DE=-4.89D-10 OVMax= 7.16D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -363.789870034255 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 6.80D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -363.789870034255 IErMin=10 ErrMin= 6.80D-08 + ErrMax= 6.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 5.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D-06-0.301D-06 0.167D-04-0.770D-04 0.446D-03 0.341D-03 + Coeff-Com: -0.452D-02 0.301D-01-0.336D+00 0.131D+01 + Coeff: 0.282D-06-0.301D-06 0.167D-04-0.770D-04 0.446D-03 0.341D-03 + Coeff: -0.452D-02 0.301D-01-0.336D+00 0.131D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=1.96D-08 MaxDP=1.68D-07 DE=-4.83D-12 OVMax= 1.75D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -363.789870034255 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.43D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -363.789870034255 IErMin=11 ErrMin= 4.43D-09 + ErrMax= 4.43D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-16 BMatP= 1.74D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.861D-07 0.754D-07-0.152D-05 0.118D-04-0.911D-04 0.637D-04 + Coeff-Com: 0.515D-03-0.421D-02 0.536D-01-0.282D+00 0.123D+01 + Coeff: -0.861D-07 0.754D-07-0.152D-05 0.118D-04-0.911D-04 0.637D-04 + Coeff: 0.515D-03-0.421D-02 0.536D-01-0.282D+00 0.123D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=1.96D-09 MaxDP=1.69D-08 DE=-1.71D-13 OVMax= 2.46D-08 + + SCF Done: E(ROHF) = -363.789870034 A.U. after 11 cycles + NFock= 11 Conv=0.20D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.637574677153D+02 PE=-9.464685404152D+02 EE= 1.797442876806D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.19D-04 + Largest core mixing into a valence orbital is 8.92D-05 + Largest valence mixing into a core orbital is 2.19D-04 + Largest core mixing into a valence orbital is 8.92D-05 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 11 NBE= 11 NFC= 6 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.3597291260D-16 + Leave Link 801 at Tue Mar 26 00:12:34 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33357229 + LASXX= 9480 LTotXX= 9480 LenRXX= 9480 + LTotAB= 11427 MaxLAS= 77350 LenRXY= 77350 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 807726 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33357229 + LASXX= 9480 LTotXX= 9480 LenRXX= 77350 + LTotAB= 7431 MaxLAS= 77350 LenRXY= 7431 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 805677 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1380989259D-01 E2= -0.3596272268D-01 + alpha-beta T2 = 0.8128223014D-01 E2= -0.2013820820D+00 + beta-beta T2 = 0.1380989259D-01 E2= -0.3596272268D-01 + ANorm= 0.1053044166D+01 + E2 = -0.2733075273D+00 EUMP2 = -0.36406317756158D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.36378987003D+03 E(PMP2)= -0.36406317756D+03 + Leave Link 804 at Tue Mar 26 00:12:34 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= -0.32112677D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.2216757D-02 conv= 1.00D-05. + RLE energy= -0.2694770272 + E3= 0.70962168D-02 EROMP3= -0.36405608134D+03 + E4(SDQ)= -0.17041047D-01 ROMP4(SDQ)= -0.36407312239D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26942258 E(Corr)= -364.05929261 + NORM(A)= 0.10507054D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.7101080D-01 conv= 1.00D-05. + RLE energy= -0.2680278432 + DE(Corr)= -0.26112455 E(CORR)= -364.05099458 Delta= 8.30D-03 + NORM(A)= 0.10503195D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7175151D-01 conv= 1.00D-05. + RLE energy= -0.2718559904 + DE(Corr)= -0.26431205 E(CORR)= -364.05418208 Delta=-3.19D-03 + NORM(A)= 0.10535644D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.1751077D-01 conv= 1.00D-05. + RLE energy= -0.2876017134 + DE(Corr)= -0.26654732 E(CORR)= -364.05641736 Delta=-2.24D-03 + NORM(A)= 0.11247392D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.2075011D-01 conv= 1.00D-05. + RLE energy= -0.2783372769 + DE(Corr)= -0.30202046 E(CORR)= -364.09189049 Delta=-3.55D-02 + NORM(A)= 0.10673922D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.5503815D-02 conv= 1.00D-05. + RLE energy= -0.2790417176 + DE(Corr)= -0.27654752 E(CORR)= -364.06641755 Delta= 2.55D-02 + NORM(A)= 0.10712625D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.2224342D-03 conv= 1.00D-05. + RLE energy= -0.2789681861 + DE(Corr)= -0.27886495 E(CORR)= -364.06873498 Delta=-2.32D-03 + NORM(A)= 0.10715534D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4785893D-03 conv= 1.00D-05. + RLE energy= -0.2789672276 + DE(Corr)= -0.27898217 E(CORR)= -364.06885221 Delta=-1.17D-04 + NORM(A)= 0.10715707D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.9138115D-04 conv= 1.00D-05. + RLE energy= -0.2789679310 + DE(Corr)= -0.27896586 E(CORR)= -364.06883589 Delta= 1.63D-05 + NORM(A)= 0.10715779D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5048016D-04 conv= 1.00D-05. + RLE energy= -0.2789656247 + DE(Corr)= -0.27896310 E(CORR)= -364.06883314 Delta= 2.76D-06 + NORM(A)= 0.10715844D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.0934833D-05 conv= 1.00D-05. + RLE energy= -0.2789657367 + DE(Corr)= -0.27896631 E(CORR)= -364.06883634 Delta=-3.20D-06 + NORM(A)= 0.10715827D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8106055D-05 conv= 1.00D-05. + RLE energy= -0.2789658492 + DE(Corr)= -0.27896553 E(CORR)= -364.06883557 Delta= 7.72D-07 + NORM(A)= 0.10715832D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.3519159D-06 conv= 1.00D-05. + RLE energy= -0.2789657706 + DE(Corr)= -0.27896575 E(CORR)= -364.06883578 Delta=-2.17D-07 + NORM(A)= 0.10715832D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.5930714D-06 conv= 1.00D-05. + RLE energy= -0.2789658168 + DE(Corr)= -0.27896578 E(CORR)= -364.06883582 Delta=-3.42D-08 + NORM(A)= 0.10715832D+01 + CI/CC converged in 14 iterations to DelEn=-3.42D-08 Conv= 1.00D-07 ErrA1= 2.59D-06 Conv= 1.00D-05 + Largest amplitude= 7.14D-02 + Time for triples= 4.43 seconds. + T4(CCSD)= -0.14443953D-01 + T5(CCSD)= 0.27972342D-02 + CCSD(T)= -0.36408048254D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:12:55 2019, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -68.82698 -20.53436 -6.17606 -4.27770 -4.27690 + Alpha occ. eigenvalues -- -4.27690 -1.26483 -0.60839 -0.46867 -0.46867 + Alpha occ. eigenvalues -- -0.43179 + Alpha virt. eigenvalues -- 0.05521 0.05521 0.18124 0.38342 0.46532 + Alpha virt. eigenvalues -- 0.46532 0.52828 0.52828 0.55364 0.65658 + Alpha virt. eigenvalues -- 0.65658 0.96194 1.34903 1.34903 1.38456 + Alpha virt. eigenvalues -- 2.03586 3.00059 3.00059 3.12766 3.12766 + Alpha virt. eigenvalues -- 3.50974 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -68.82698 -20.53436 -6.17606 -4.27770 -4.27690 + 1 1 Si 1S 1.00085 0.00002 -0.26481 -0.00042 0.00000 + 2 2S -0.00314 0.00013 1.03244 0.00162 0.00000 + 3 3S 0.00064 0.00067 0.03088 -0.00130 0.00000 + 4 4S -0.00022 0.00120 -0.00898 -0.00025 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99417 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00002 0.00004 -0.00055 0.99425 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.02023 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00015 -0.00104 -0.00306 0.01872 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00321 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00003 -0.00089 -0.00041 -0.00206 0.00000 + 14 8D 0 0.00009 0.00053 0.00185 -0.00063 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00025 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00001 0.99720 -0.00058 0.00210 0.00000 + 20 2S 0.00004 0.01529 0.00132 -0.00359 0.00000 + 21 3S -0.00024 -0.00510 -0.00342 -0.00031 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00061 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ -0.00002 0.00110 0.00133 -0.00496 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ -0.00017 -0.00152 -0.00300 0.00017 0.00000 + 28 6D 0 -0.00004 0.00000 0.00066 -0.00194 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00037 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -4.27690 -1.26483 -0.60839 -0.46867 -0.46867 + 1 1 Si 1S 0.00000 0.02181 0.05060 0.00000 0.00000 + 2 2S 0.00000 -0.09174 -0.19621 0.00000 0.00000 + 3 3S 0.00000 0.13606 0.41409 0.00000 0.00000 + 4 4S 0.00000 0.04155 0.19612 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.09975 0.00000 + 6 5PY 0.99417 0.00000 0.00000 0.00000 -0.09975 + 7 5PZ 0.00000 0.08563 0.04131 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.21214 0.00000 + 9 6PY 0.02023 0.00000 0.00000 0.00000 0.21214 + 10 6PZ 0.00000 -0.11833 -0.06320 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.15574 0.00000 + 12 7PY -0.00321 0.00000 0.00000 0.00000 0.15574 + 13 7PZ 0.00000 -0.01316 0.07712 0.00000 0.00000 + 14 8D 0 0.00000 0.05333 0.03016 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.10087 0.00000 + 16 8D-1 0.00025 0.00000 0.00000 0.00000 -0.10087 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.21348 0.07163 0.00000 0.00000 + 20 2S 0.00000 0.44739 -0.16052 0.00000 0.00000 + 21 3S 0.00000 0.46489 -0.28382 0.00000 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.54187 0.00000 + 23 4PY 0.00061 0.00000 0.00000 0.00000 0.54187 + 24 4PZ 0.00000 0.09819 0.45724 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.41114 0.00000 + 26 5PY -0.00007 0.00000 0.00000 0.00000 0.41114 + 27 5PZ 0.00000 0.03401 0.28396 0.00000 0.00000 + 28 6D 0 0.00000 0.01692 0.02078 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.02620 0.00000 + 30 6D-1 0.00037 0.00000 0.00000 0.00000 0.02620 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O V V V V + Eigenvalues -- -0.43179 0.05521 0.05521 0.18124 0.38342 + 1 1 Si 1S 0.03588 0.00000 0.00000 -0.01061 -0.07953 + 2 2S -0.15659 0.00000 0.00000 0.09373 -0.12211 + 3 3S 0.26796 0.00000 0.00000 0.01051 -1.68377 + 4 4S 0.52104 0.00000 0.00000 -0.62340 1.86339 + 5 5PX 0.00000 0.00000 -0.15194 0.00000 0.00000 + 6 5PY 0.00000 -0.15194 0.00000 0.00000 0.00000 + 7 5PZ -0.16690 0.00000 0.00000 -0.04964 0.12094 + 8 6PX 0.00000 0.00000 0.31183 0.00000 0.00000 + 9 6PY 0.00000 0.31183 0.00000 0.00000 0.00000 + 10 6PZ 0.37207 0.00000 0.00000 0.04937 -0.56084 + 11 7PX 0.00000 0.00000 0.77985 0.00000 0.00000 + 12 7PY 0.00000 0.77985 0.00000 0.00000 0.00000 + 13 7PZ 0.16525 0.00000 0.00000 1.11037 0.31910 + 14 8D 0 -0.05543 0.00000 0.00000 0.18885 0.05296 + 15 8D+1 0.00000 0.00000 0.11596 0.00000 0.00000 + 16 8D-1 0.00000 0.11596 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S -0.00062 0.00000 0.00000 -0.07044 0.01293 + 20 2S 0.00468 0.00000 0.00000 0.06963 0.00784 + 21 3S 0.04360 0.00000 0.00000 0.70252 -0.29467 + 22 4PX 0.00000 0.00000 -0.25371 0.00000 0.00000 + 23 4PY 0.00000 -0.25371 0.00000 0.00000 0.00000 + 24 4PZ -0.35012 0.00000 0.00000 0.13526 0.07698 + 25 5PX 0.00000 0.00000 -0.32307 0.00000 0.00000 + 26 5PY 0.00000 -0.32307 0.00000 0.00000 0.00000 + 27 5PZ -0.24669 0.00000 0.00000 0.13622 -0.06231 + 28 6D 0 -0.01644 0.00000 0.00000 0.01125 -0.00941 + 29 6D+1 0.00000 0.00000 -0.00151 0.00000 0.00000 + 30 6D-1 0.00000 -0.00151 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.46532 0.46532 0.52828 0.52828 0.55364 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.02189 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.03903 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.45503 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.87134 + 5 5PX 0.00000 -0.30709 0.00000 0.00000 0.00000 + 6 5PY -0.30709 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.16859 + 8 6PX 0.00000 1.30161 0.00000 0.00000 0.00000 + 9 6PY 1.30161 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.61052 + 11 7PX 0.00000 -1.08359 0.00000 0.00000 0.00000 + 12 7PY -1.08359 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 1.06598 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.94781 + 15 8D+1 0.00000 0.08249 0.00000 0.00000 0.00000 + 16 8D-1 0.08249 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.99867 0.00000 + 18 8D-2 0.00000 0.00000 0.99867 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02209 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.06542 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.99411 + 22 4PX 0.00000 -0.04901 0.00000 0.00000 0.00000 + 23 4PY -0.04901 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.00000 -0.23979 + 25 5PX 0.00000 0.01952 0.00000 0.00000 0.00000 + 26 5PY 0.01952 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.18605 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.02181 + 29 6D+1 0.00000 0.01813 0.00000 0.00000 0.00000 + 30 6D-1 0.01813 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.01730 0.00000 + 32 6D-2 0.00000 0.00000 0.01730 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.65658 0.65658 0.96194 1.34903 1.34903 + 1 1 Si 1S 0.00000 0.00000 -0.05287 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.11913 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.26823 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.18842 0.00000 0.00000 + 5 5PX 0.00000 0.03796 0.00000 0.00000 0.00379 + 6 5PY 0.03796 0.00000 0.00000 0.00379 0.00000 + 7 5PZ 0.00000 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0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 -0.00091 -0.00165 0.00000 + 20 2S 0.00000 0.00000 0.01168 0.01569 0.00000 + 21 3S 0.00000 0.00000 0.02389 0.01209 0.00000 + 22 4PX 0.01483 0.00000 0.00000 0.00000 0.02155 + 23 4PY 0.00000 0.01483 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00138 0.01423 0.00000 + 25 5PX 0.05042 0.00000 0.00000 0.00000 0.04042 + 26 5PY 0.00000 0.05042 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00132 0.00337 0.00000 + 28 6D 0 0.00000 0.00000 -0.00004 0.00019 0.00000 + 29 6D+1 0.00033 0.00000 0.00000 0.00000 0.00095 + 30 6D-1 0.00000 0.00033 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.02035 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 2.09023 + 20 2S 0.00000 0.00000 0.00000 -0.04133 0.45239 + 21 3S 0.00000 0.00000 0.00000 -0.04584 0.40192 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.02155 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.04042 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00095 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.59722 + 22 4PX 0.00000 0.58725 + 23 4PY 0.00000 0.00000 0.58725 + 24 4PZ 0.00000 0.00000 0.00000 0.68264 + 25 5PX 0.00000 0.22335 0.00000 0.00000 0.33808 + 26 5PY 0.00000 0.00000 0.22335 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.22010 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.33808 + 27 5PZ 0.00000 0.28532 + 28 6D 0 0.00000 0.00000 0.00199 + 29 6D+1 0.00000 0.00000 0.00000 0.00137 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00137 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00005 1.00003 1.00003 0.00000 + 2 2S 2.00253 1.00127 1.00127 0.00000 + 3 3S 0.92600 0.46300 0.46300 0.00000 + 4 4S 0.86178 0.43089 0.43089 0.00000 + 5 5PX 1.98961 0.99480 0.99480 0.00000 + 6 5PY 1.98961 0.99480 0.99480 0.00000 + 7 5PZ 1.99467 0.99734 0.99734 0.00000 + 8 6PX 0.20386 0.10193 0.10193 0.00000 + 9 6PY 0.20386 0.10193 0.10193 0.00000 + 10 6PZ 0.56533 0.28266 0.28266 0.00000 + 11 7PX 0.15297 0.07649 0.07649 0.00000 + 12 7PY 0.15297 0.07649 0.07649 0.00000 + 13 7PZ 0.17358 0.08679 0.08679 0.00000 + 14 8D 0 0.05759 0.02879 0.02879 0.00000 + 15 8D+1 0.08327 0.04164 0.04164 0.00000 + 16 8D-1 0.08327 0.04164 0.04164 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 1.99902 0.99951 0.99951 0.00000 + 20 2S 0.85738 0.42869 0.42869 0.00000 + 21 3S 0.96482 0.48241 0.48241 0.00000 + 22 4PX 0.86402 0.43201 0.43201 0.00000 + 23 4PY 0.86402 0.43201 0.43201 0.00000 + 24 4PZ 1.00431 0.50216 0.50216 0.00000 + 25 5PX 0.70252 0.35126 0.35126 0.00000 + 26 5PY 0.70252 0.35126 0.35126 0.00000 + 27 5PZ 0.58800 0.29400 0.29400 0.00000 + 28 6D 0 0.00492 0.00246 0.00246 0.00000 + 29 6D+1 0.00374 0.00187 0.00187 0.00000 + 30 6D-1 0.00374 0.00187 0.00187 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Si 12.808228 0.632729 + 2 O 0.632729 7.926314 + Atomic-Atomic Spin Densities. + 1 2 + 1 Si 0.000000 0.000000 + 2 O 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.559043 0.000000 + 2 O -0.559043 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.559043 0.000000 + 2 O -0.559043 0.000000 + Electronic spatial extent (au): = 80.9473 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 3.4394 Tot= 3.4394 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.9985 YY= -15.9985 ZZ= -20.9164 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.6393 YY= 1.6393 ZZ= -3.2786 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.6631 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.5951 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.5951 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.5916 YYYY= -19.5916 ZZZZ= -86.6522 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.5305 XXZZ= -16.8196 YYZZ= -16.8196 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.917691498509D+01 E-N=-9.464685404513D+02 KE= 3.637574677153D+02 + Symmetry A1 KE= 3.073913789797D+02 + Symmetry A2 KE=-3.875288598054D-51 + Symmetry B1 KE= 2.818304436778D+01 + Symmetry B2 KE= 2.818304436778D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -68.826976 92.241740 + 2 O -20.534364 29.206048 + 3 O -6.176059 13.253368 + 4 O -4.277700 12.192867 + 5 O -4.276899 12.192091 + 6 O -4.276899 12.192091 + 7 O -1.264826 2.892729 + 8 O -0.608391 2.280639 + 9 O -0.468670 1.899431 + 10 O -0.468670 1.899431 + 11 O -0.431795 1.628299 + 12 V 0.055213 0.964166 + 13 V 0.055213 0.964166 + 14 V 0.181240 0.751058 + 15 V 0.383420 1.552749 + 16 V 0.465316 1.955827 + 17 V 0.465316 1.955827 + 18 V 0.528279 0.962948 + 19 V 0.528279 0.962948 + 20 V 0.553636 1.538931 + 21 V 0.656582 1.379908 + 22 V 0.656582 1.379908 + 23 V 0.961941 2.968489 + 24 V 1.349027 3.713697 + 25 V 1.349027 3.713697 + 26 V 1.384560 4.130403 + 27 V 2.035858 4.179317 + 28 V 3.000591 4.163954 + 29 V 3.000591 4.163954 + 30 V 3.127662 4.380639 + 31 V 3.127662 4.380639 + 32 V 3.509737 5.069818 + Total kinetic energy from orbitals= 3.637574677153D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:12:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O1Si1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\O,1,1.51282579\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-363.78987\MP2=-364.0631776\MP3=- + 364.0560813\PUHF=-363.78987\PMP2-0=-364.0631776\MP4SDQ=-364.0731224\CC + SD=-364.0688358\CCSD(T)=-364.0804825\RMSD=1.961e-09\PG=C*V [C*(O1Si1)] + \\@ + + + EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. + Job cpu time: 0 days 0 hours 0 minutes 10.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:12:55 2019. diff --git a/G09/Molecules/VDZ/SiO.xyz b/G09/Molecules/VDZ/SiO.xyz new file mode 100644 index 0000000..a8d5aab --- /dev/null +++ b/G09/Molecules/VDZ/SiO.xyz @@ -0,0 +1,5 @@ +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/G09/Molecules/VDZ/ccsdt_fc_vdz.template b/G09/Molecules/VDZ/ccsdt_fc_vdz.template new file mode 100644 index 0000000..2b9466c --- /dev/null +++ b/G09/Molecules/VDZ/ccsdt_fc_vdz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + diff --git a/G09/Molecules/VDZ/create_ezfio.sh b/G09/Molecules/VDZ/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Molecules/VDZ/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/G09/Molecules/VDZ/create_input.sh b/G09/Molecules/VDZ/create_input.sh new file mode 100755 index 0000000..acd5a32 --- /dev/null +++ b/G09/Molecules/VDZ/create_input.sh @@ -0,0 +1,17 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.xyz ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.xyz > ${MOL}.inp + done + +fi + diff --git a/G09/Molecules/VDZ/run_g09.sh b/G09/Molecules/VDZ/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Molecules/VDZ/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Molecules/VTZ/BeH.inp b/G09/Molecules/VTZ/BeH.inp new file mode 100644 index 0000000..8717fbd --- /dev/null +++ b/G09/Molecules/VTZ/BeH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Molecules/VTZ/BeH.out b/G09/Molecules/VTZ/BeH.out new file mode 100644 index 0000000..24d4bae --- /dev/null +++ b/G09/Molecules/VTZ/BeH.out @@ -0,0 +1,1917 @@ + Entering Gaussian System, Link 0=g09 + Input=BeH.inp + Output=BeH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-187770.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 187771. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 10:58:33 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Be + H 1 RBEH + Variables: + RBEH 1.34381 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 9 1 + AtmWgt= 9.0121825 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 5.2880000 0.0000000 + NMagM= -1.1779000 2.7928460 + AtZNuc= 4.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.343807 + --------------------------------------------------------------------- + Stoichiometry BeH(2) + Framework group C*V[C*(HBe)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.268761 + 2 1 0 0.000000 0.000000 -1.075046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 + Leave Link 202 at Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 36 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 + 0.6863000000D+04 0.2378487177D-03 + 0.1030000000D+04 0.1840300287D-02 + 0.2347000000D+03 0.9525866910D-02 + 0.6656000000D+02 0.3825311494D-01 + 0.2169000000D+02 0.1208886148D+00 + 0.7734000000D+01 0.2842867166D+00 + 0.2916000000D+01 0.4302852592D+00 + 0.1130000000D+01 0.2672517088D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 + 0.2347000000D+03 -0.2265484465D-04 + 0.6656000000D+02 -0.1659512842D-03 + 0.2169000000D+02 -0.2303610689D-02 + 0.7734000000D+01 -0.1232783480D-01 + 0.2916000000D+01 -0.6755400228D-01 + 0.1130000000D+01 -0.1611681351D+00 + 0.1101000000D+00 0.1063004003D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 + 0.2577000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 + 0.4409000000D-01 0.1000000000D+01 + Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.507885565813 + 0.7436000000D+01 0.3654877802D-01 + 0.1577000000D+01 0.2139751205D+00 + 0.4352000000D+00 0.8448841030D+00 + Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.507885565813 + 0.1438000000D+00 0.1000000000D+01 + Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.507885565813 + 0.4994000000D-01 0.1000000000D+01 + Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.507885565813 + 0.3480000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.507885565813 + 0.1803000000D+00 0.1000000000D+01 + Atom Be1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.507885565813 + 0.3250000000D+00 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -2.031542263251 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.031542263251 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.031542263251 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.031542263251 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -2.031542263251 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -2.031542263251 + 0.1057000000D+01 0.1000000000D+01 + There are 24 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 44 basis functions, 71 primitive gaussians, 50 cartesian basis functions + 3 alpha electrons 2 beta electrons + nuclear repulsion energy 1.5751579762 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 44 RedAO= T EigKep= 1.21D-02 NBF= 20 4 10 10 + NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 + Leave Link 302 at Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -15.1148525723822 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) + (DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2478425. + IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 + LenX= 33266649 LenY= 33263708 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -15.1336650621419 + DIIS: error= 2.89D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1336650621419 IErMin= 1 ErrMin= 2.89D-02 + ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 2.15D-02 + IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.158 Goal= None Shift= 0.000 + GapD= 0.158 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.89D-03 MaxDP=1.42D-01 OVMax= 1.43D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -15.1414110925562 Delta-E= -0.007746030414 Rises=F Damp=T + DIIS: error= 1.34D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1414110925562 IErMin= 2 ErrMin= 1.34D-02 + ErrMax= 1.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-03 BMatP= 2.15D-02 + IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01 + Coeff-Com: -0.861D+00 0.186D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.746D+00 0.175D+01 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=4.38D-03 MaxDP=9.99D-02 DE=-7.75D-03 OVMax= 1.10D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -15.1487763134945 Delta-E= -0.007365220938 Rises=F Damp=F + DIIS: error= 9.78D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1487763134945 IErMin= 3 ErrMin= 9.78D-03 + ErrMax= 9.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-04 BMatP= 5.42D-03 + IDIUse=3 WtCom= 9.02D-01 WtEn= 9.78D-02 + Coeff-Com: -0.511D+00 0.945D+00 0.565D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.461D+00 0.853D+00 0.608D+00 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=4.13D-03 MaxDP=1.18D-01 DE=-7.37D-03 OVMax= 6.73D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -15.1515346874113 Delta-E= -0.002758373917 Rises=F Damp=F + DIIS: error= 4.71D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1515346874113 IErMin= 4 ErrMin= 4.71D-03 + ErrMax= 4.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 9.69D-04 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02 + Coeff-Com: -0.344D+00 0.637D+00 0.176D+00 0.530D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.327D+00 0.607D+00 0.168D+00 0.552D+00 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=4.34D-04 MaxDP=1.04D-02 DE=-2.76D-03 OVMax= 1.08D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -15.1517720321340 Delta-E= -0.000237344723 Rises=F Damp=F + DIIS: error= 3.42D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1517720321340 IErMin= 5 ErrMin= 3.42D-03 + ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 1.65D-04 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02 + Coeff-Com: 0.451D-01-0.767D-01-0.212D+00-0.201D+01 0.325D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.436D-01-0.741D-01-0.205D+00-0.194D+01 0.318D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=1.66D-03 MaxDP=3.70D-02 DE=-2.37D-04 OVMax= 3.68D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -15.1520554505638 Delta-E= -0.000283418430 Rises=F Damp=F + DIIS: error= 4.46D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1520554505638 IErMin= 6 ErrMin= 4.46D-04 + ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 8.92D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 + Coeff-Com: 0.469D-03-0.274D-02 0.492D-01-0.222D-01 0.212D-01 0.954D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.467D-03-0.272D-02 0.489D-01-0.221D-01 0.211D-01 0.954D+00 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=2.82D-04 MaxDP=5.68D-03 DE=-2.83D-04 OVMax= 5.59D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -15.1520634094993 Delta-E= -0.000007958936 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1520634094993 IErMin= 7 ErrMin= 1.87D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-09 BMatP= 2.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-02-0.199D-02-0.223D-03 0.436D-01-0.592D-01 0.529D-01 + Coeff-Com: 0.964D+00 + Coeff: 0.114D-02-0.199D-02-0.223D-03 0.436D-01-0.592D-01 0.529D-01 + Coeff: 0.964D+00 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=1.82D-05 MaxDP=3.94D-04 DE=-7.96D-06 OVMax= 3.49D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -15.1520634313371 Delta-E= -0.000000021838 Rises=F Damp=F + DIIS: error= 9.31D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -15.1520634313371 IErMin= 8 ErrMin= 9.31D-06 + ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-10 BMatP= 6.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.251D-03 0.404D-03 0.120D-02-0.162D-02 0.230D-02-0.787D-02 + Coeff-Com: -0.217D+00 0.122D+01 + Coeff: -0.251D-03 0.404D-03 0.120D-02-0.162D-02 0.230D-02-0.787D-02 + Coeff: -0.217D+00 0.122D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=4.86D-06 MaxDP=9.32D-05 DE=-2.18D-08 OVMax= 1.03D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -15.1520634333353 Delta-E= -0.000000001998 Rises=F Damp=F + DIIS: error= 2.40D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -15.1520634333353 IErMin= 9 ErrMin= 2.40D-06 + ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 6.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.456D-04 0.816D-04 0.135D-04-0.196D-02 0.179D-02 0.220D-02 + Coeff-Com: -0.317D-01-0.186D+00 0.122D+01 + Coeff: -0.456D-04 0.816D-04 0.135D-04-0.196D-02 0.179D-02 0.220D-02 + Coeff: -0.317D-01-0.186D+00 0.122D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=2.59D-05 DE=-2.00D-09 OVMax= 2.60D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -15.1520634335716 Delta-E= -0.000000000236 Rises=F Damp=F + DIIS: error= 3.33D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -15.1520634335716 IErMin=10 ErrMin= 3.33D-07 + ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-13 BMatP= 6.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.719D-05-0.122D-04-0.127D-04 0.455D-03-0.525D-03-0.477D-03 + Coeff-Com: 0.923D-02 0.418D-01-0.245D+00 0.119D+01 + Coeff: 0.719D-05-0.122D-04-0.127D-04 0.455D-03-0.525D-03-0.477D-03 + Coeff: 0.923D-02 0.418D-01-0.245D+00 0.119D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=2.80D-06 DE=-2.36D-10 OVMax= 3.26D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -15.1520634335741 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 5.79D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -15.1520634335741 IErMin=11 ErrMin= 5.79D-08 + ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-14 BMatP= 8.09D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.425D-06-0.790D-06-0.665D-06-0.409D-04 0.710D-04-0.540D-05 + Coeff-Com: -0.668D-03-0.230D-02 0.715D-02-0.749D-01 0.107D+01 + Coeff: 0.425D-06-0.790D-06-0.665D-06-0.409D-04 0.710D-04-0.540D-05 + Coeff: -0.668D-03-0.230D-02 0.715D-02-0.749D-01 0.107D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=1.96D-08 MaxDP=3.86D-07 DE=-2.51D-12 OVMax= 4.49D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -15.1520634335742 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.51D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -15.1520634335742 IErMin=12 ErrMin= 4.51D-09 + ErrMax= 4.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-16 BMatP= 2.31D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.316D-08-0.214D-07 0.620D-06 0.690D-06-0.918D-06 0.682D-05 + Coeff-Com: -0.417D-04-0.235D-03 0.118D-02-0.102D-01-0.672D-02 0.102D+01 + Coeff: -0.316D-08-0.214D-07 0.620D-06 0.690D-06-0.918D-06 0.682D-05 + Coeff: -0.417D-04-0.235D-03 0.118D-02-0.102D-01-0.672D-02 0.102D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=2.41D-09 MaxDP=4.72D-08 DE=-6.39D-14 OVMax= 4.81D-08 + + SCF Done: E(ROHF) = -15.1520634336 A.U. after 12 cycles + NFock= 12 Conv=0.24D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.514907235852D+01 PE=-3.793262457815D+01 EE= 6.056330809826D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 10:58:37 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.74D-04 + Largest core mixing into a valence orbital is 7.25D-05 + Largest valence mixing into a core orbital is 4.99D-04 + Largest core mixing into a valence orbital is 6.28D-05 + Range of M.O.s used for correlation: 2 44 + NBasis= 44 NAE= 3 NBE= 2 NFC= 1 NFV= 0 + NROrb= 43 NOA= 2 NOB= 1 NVA= 41 NVB= 42 + Singles contribution to E2= -0.1435355602D-03 + Leave Link 801 at Tue Mar 26 10:58:38 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33296402 + LASXX= 19919 LTotXX= 19919 LenRXX= 19919 + LTotAB= 22078 MaxLAS= 109650 LenRXY= 109650 + NonZer= 118680 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 850465 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33296402 + LASXX= 10110 LTotXX= 10110 LenRXX= 54825 + LTotAB= 10059 MaxLAS= 54825 LenRXY= 10059 + NonZer= 59340 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 785780 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8953146022D-03 E2= -0.1500133132D-02 + alpha-beta T2 = 0.1404460372D-01 E2= -0.3143371557D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1007525942D+01 + E2 = -0.3307738426D-01 EUMP2 = -0.15185140817836D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.15152063434D+02 E(PMP2)= -0.15185140818D+02 + Leave Link 804 at Tue Mar 26 10:58:39 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.74252182D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.0431244D-03 conv= 1.00D-05. + RLE energy= -0.0325919194 + E3= -0.69297060D-02 EROMP3= -0.15192070524D+02 + E4(SDQ)= -0.19134566D-02 ROMP4(SDQ)= -0.15193983980D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32584518E-01 E(Corr)= -15.184647951 + NORM(A)= 0.10072494D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.9073212D-02 conv= 1.00D-05. + RLE energy= -0.0330347838 + DE(Corr)= -0.39404523E-01 E(CORR)= -15.191467956 Delta=-6.82D-03 + NORM(A)= 0.10075005D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.6792407D-02 conv= 1.00D-05. + RLE energy= -0.0354350221 + DE(Corr)= -0.39543870E-01 E(CORR)= -15.191607304 Delta=-1.39D-04 + NORM(A)= 0.10090769D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.3783833D-02 conv= 1.00D-05. + RLE energy= -0.0452285263 + DE(Corr)= -0.40356754E-01 E(CORR)= -15.192420188 Delta=-8.13D-04 + NORM(A)= 0.10192494D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.2491750D-02 conv= 1.00D-05. + RLE energy= -0.0455820605 + DE(Corr)= -0.43794502E-01 E(CORR)= -15.195857935 Delta=-3.44D-03 + NORM(A)= 0.10200313D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.4285132D-02 conv= 1.00D-05. + RLE energy= -0.0430608059 + DE(Corr)= -0.43936621E-01 E(CORR)= -15.196000054 Delta=-1.42D-04 + NORM(A)= 0.10168467D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.1904070D-04 conv= 1.00D-05. + RLE energy= -0.0431027573 + DE(Corr)= -0.43077357E-01 E(CORR)= -15.195140791 Delta= 8.59D-04 + NORM(A)= 0.10169328D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.2850041D-04 conv= 1.00D-05. + RLE energy= -0.0430906479 + DE(Corr)= -0.43095480E-01 E(CORR)= -15.195158914 Delta=-1.81D-05 + NORM(A)= 0.10169115D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.9950324D-05 conv= 1.00D-05. + RLE energy= -0.0430905129 + DE(Corr)= -0.43090811E-01 E(CORR)= -15.195154244 Delta= 4.67D-06 + NORM(A)= 0.10169099D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 7.0750738D-06 conv= 1.00D-05. + RLE energy= -0.0430904523 + DE(Corr)= -0.43090482E-01 E(CORR)= -15.195153916 Delta= 3.29D-07 + NORM(A)= 0.10169097D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.0425964D-06 conv= 1.00D-05. + RLE energy= -0.0430904881 + DE(Corr)= -0.43090459E-01 E(CORR)= -15.195153893 Delta= 2.30D-08 + NORM(A)= 0.10169098D+01 + CI/CC converged in 11 iterations to DelEn= 2.30D-08 Conv= 1.00D-07 ErrA1= 2.04D-06 Conv= 1.00D-05 + Largest amplitude= 3.46D-02 + Time for triples= 1.14 seconds. + T4(CCSD)= -0.52966827D-03 + T5(CCSD)= -0.26208482D-05 + CCSD(T)= -0.15195686182D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 10:59:05 2019, MaxMem= 33554432 cpu: 2.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (PHI) + (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -4.71560 -0.48341 -0.31000 + Alpha virt. eigenvalues -- 0.04270 0.04270 0.12279 0.17234 0.24477 + Alpha virt. eigenvalues -- 0.24477 0.29121 0.44249 0.44249 0.45979 + Alpha virt. eigenvalues -- 0.45979 0.50653 0.77193 0.82839 0.99925 + Alpha virt. eigenvalues -- 0.99925 1.06728 1.06728 1.28484 1.28484 + Alpha virt. eigenvalues -- 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0.00430 0.00232 0.00198 0.00035 + 40 6D 0 0.00031 0.00016 0.00015 0.00001 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Be 3.481781 0.431613 + 2 H 0.431613 0.654992 + Atomic-Atomic Spin Densities. + 1 2 + 1 Be 0.986117 -0.005709 + 2 H -0.005709 0.025301 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.086605 0.980408 + 2 H -0.086605 0.019592 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 1.000000 + Electronic spatial extent (au): = 23.3397 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.2446 Tot= 0.2446 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.6155 YY= -6.6155 ZZ= -11.2228 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5358 YY= 1.5358 ZZ= -3.0715 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -6.0571 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.1036 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.1036 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.5085 YYYY= -12.5085 ZZZZ= -42.5487 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.1695 XXZZ= -9.0948 YYZZ= -9.0948 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.575157976226D+00 E-N=-3.793262456712D+01 KE= 1.514907235852D+01 + Symmetry A1 KE= 1.514907235852D+01 + Symmetry A2 KE=-6.946864659556D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -4.715596 6.772768 + 2 O -0.483408 0.564283 + 3 O -0.310001 0.474972 + 4 V 0.042703 0.188385 + 5 V 0.042703 0.188385 + 6 V 0.122790 0.184046 + 7 V 0.172338 0.340879 + 8 V 0.244772 0.513477 + 9 V 0.244772 0.513477 + 10 V 0.291211 0.523540 + 11 V 0.442493 0.558155 + 12 V 0.442493 0.558155 + 13 V 0.459788 0.555214 + 14 V 0.459788 0.555214 + 15 V 0.506531 0.709197 + 16 V 0.771932 1.160489 + 17 V 0.828394 1.359096 + 18 V 0.999253 1.941115 + 19 V 0.999253 1.941115 + 20 V 1.067278 1.226313 + 21 V 1.067278 1.226313 + 22 V 1.284840 1.462500 + 23 V 1.284840 1.462500 + 24 V 1.290830 1.463173 + 25 V 1.290830 1.463173 + 26 V 1.356354 2.400831 + 27 V 1.364473 1.690363 + 28 V 1.364473 1.690363 + 29 V 1.371933 1.706629 + 30 V 1.371933 1.706629 + 31 V 1.483609 2.060929 + 32 V 1.609313 1.761987 + 33 V 1.609313 1.761987 + 34 V 1.769434 3.072045 + 35 V 2.034230 3.834888 + 36 V 3.095853 4.371549 + 37 V 3.692014 3.895824 + 38 V 3.692014 3.895824 + 39 V 4.003370 4.424947 + 40 V 4.003370 4.424947 + 41 V 4.265877 5.093929 + 42 V 4.361851 4.710896 + 43 V 4.361851 4.710896 + 44 V 4.644819 5.239079 + Total kinetic energy from orbitals= 1.562404405760D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.26639 -167.39952 -59.73231 -55.83847 + 2 H(1) 0.01488 66.52397 23.73740 22.19001 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.058781 -0.058781 0.117563 + 2 Atom -0.011473 -0.011473 0.022946 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0588 4.409 1.573 1.471 1.0000 0.0000 0.0000 + 1 Be(9) Bbb -0.0588 4.409 1.573 1.471 0.0000 1.0000 0.0000 + Bcc 0.1176 -8.818 -3.147 -2.941 0.0000 0.0000 1.0000 + + Baa -0.0115 -6.121 -2.184 -2.042 0.0000 1.0000 0.0000 + 2 H(1) Bbb -0.0115 -6.121 -2.184 -2.042 1.0000 0.0000 0.0000 + Bcc 0.0229 12.243 4.369 4.084 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 10:59:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Be1H1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\\ + Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1520634\MP2=-15.1851408\MP3 + =-15.1920705\PUHF=-15.1520634\PMP2-0=-15.1851408\MP4SDQ=-15.193984\CCS + D=-15.1951539\CCSD(T)=-15.1956862\RMSD=2.406e-09\PG=C*V [C*(H1Be1)]\\@ + + + THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. + + -- ZIGGY + Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. + File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 10:59:06 2019. diff --git a/G09/Molecules/VTZ/BeH.xyz b/G09/Molecules/VTZ/BeH.xyz new file mode 100644 index 0000000..4ff32ad --- /dev/null +++ b/G09/Molecules/VTZ/BeH.xyz @@ -0,0 +1,5 @@ +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Molecules/VTZ/C2H2.inp b/G09/Molecules/VTZ/C2H2.inp new file mode 100644 index 0000000..a5dc7f1 --- /dev/null +++ b/G09/Molecules/VTZ/C2H2.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/G09/Molecules/VTZ/C2H2.out b/G09/Molecules/VTZ/C2H2.out new file mode 100644 index 0000000..deb1827 --- /dev/null +++ b/G09/Molecules/VTZ/C2H2.out @@ -0,0 +1,5123 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H2.inp + Output=C2H2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-187774.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 187775. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 10:59:07 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 CC + X 2 1. 1 90. + H 2 CH 3 90. 1 180. 0 + X 1 1. 2 90. 3 180. 0 + H 1 CH 5 90. 2 180. 0 + Variables: + CC 1.19891 + CH 1.06217 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.198909 + 3 1 0 0.000000 0.000000 2.261078 + 4 1 0 0.000000 0.000000 -1.062169 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 C 1.198909 0.000000 + 3 H 2.261078 1.062169 0.000000 + 4 H 1.062169 2.261078 3.323247 0.000000 + Stoichiometry C2H2 + Framework group D*H[C*(HC.CH)] + Deg. of freedom 2 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.599454 + 2 6 0 0.000000 0.000000 -0.599454 + 3 1 0 0.000000 0.000000 -1.661623 + 4 1 0 0.000000 0.000000 1.661623 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441 + Leave Link 202 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 68 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.132804456181 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.132804456181 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.132804456181 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.132804456181 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.132804456181 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.132804456181 + 0.7610000000D+00 0.1000000000D+01 + Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.132804456181 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.132804456181 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.132804456181 + 0.9059000000D+00 0.1000000000D+01 + Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.132804456181 + 0.1285000000D+00 0.1000000000D+01 + Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.132804456181 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.132804456181 + 0.3827000000D+00 0.1000000000D+01 + Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.132804456181 + 0.1209000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.132804456181 + 0.1097000000D+01 0.1000000000D+01 + Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.132804456181 + 0.3180000000D+00 0.1000000000D+01 + Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.132804456181 + 0.7610000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 0.000000000000 -3.140013105303 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 0.000000000000 -3.140013105303 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 -3.140013105303 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 0.000000000000 -3.140013105303 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 0.000000000000 -3.140013105303 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 0.000000000000 -3.140013105303 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 27 S 3 bf 75 - 75 0.000000000000 0.000000000000 3.140013105303 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 28 S 1 bf 76 - 76 0.000000000000 0.000000000000 3.140013105303 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 29 S 1 bf 77 - 77 0.000000000000 0.000000000000 3.140013105303 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 78 - 80 0.000000000000 0.000000000000 3.140013105303 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 31 P 1 bf 81 - 83 0.000000000000 0.000000000000 3.140013105303 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 32 D 1 bf 84 - 88 0.000000000000 0.000000000000 3.140013105303 + 0.1057000000D+01 0.1000000000D+01 + There are 24 symmetry adapted cartesian basis functions of AG symmetry. + There are 4 symmetry adapted cartesian basis functions of B1G symmetry. + There are 11 symmetry adapted cartesian basis functions of B2G symmetry. + There are 11 symmetry adapted cartesian basis functions of B3G symmetry. + There are 4 symmetry adapted cartesian basis functions of AU symmetry. + There are 24 symmetry adapted cartesian basis functions of B1U symmetry. + There are 11 symmetry adapted cartesian basis functions of B2U symmetry. + There are 11 symmetry adapted cartesian basis functions of B3U symmetry. + There are 20 symmetry adapted basis functions of AG symmetry. + There are 4 symmetry adapted basis functions of B1G symmetry. + There are 10 symmetry adapted basis functions of B2G symmetry. + There are 10 symmetry adapted basis functions of B3G symmetry. + There are 4 symmetry adapted basis functions of AU symmetry. + There are 20 symmetry adapted basis functions of B1U symmetry. + There are 10 symmetry adapted basis functions of B2U symmetry. + There are 10 symmetry adapted basis functions of B3U symmetry. + 88 basis functions, 138 primitive gaussians, 100 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 24.8359060173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 88 RedAO= T EigKep= 1.76D-04 NBF= 20 4 10 10 4 20 10 10 + NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 4 20 10 10 + Leave Link 302 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 10:59:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.9868368580933 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU) + (SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) + (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) + (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (SGU) (PHIU) + (PHIU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) + (SGG) (SGU) (PHIG) (PHIG) (DLTU) (DLTU) (PIU) + (PIU) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIG) + (PIG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (SGU) (PIG) + (PIG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) + (SGG) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 10:59:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9711580. + IVT= 50218 IEndB= 50218 NGot= 33554432 MDV= 31491771 + LenX= 31491771 LenY= 31481330 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -76.7174929220905 + DIIS: error= 5.46D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.7174929220905 IErMin= 1 ErrMin= 5.46D-02 + ErrMax= 5.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-01 BMatP= 1.97D-01 + IDIUse=3 WtCom= 4.54D-01 WtEn= 5.46D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.503 Goal= None Shift= 0.000 + GapD= 0.503 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.87D-03 MaxDP=4.13D-02 OVMax= 1.45D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -76.8352515540235 Delta-E= -0.117758631933 Rises=F Damp=F + DIIS: error= 2.13D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.8352515540235 IErMin= 2 ErrMin= 2.13D-02 + ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-02 BMatP= 1.97D-01 + IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01 + Coeff-Com: 0.163D+00 0.837D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.128D+00 0.872D+00 + Gap= 0.584 Goal= None Shift= 0.000 + RMSDP=8.21D-04 MaxDP=1.20D-02 DE=-1.18D-01 OVMax= 4.40D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.8491911385693 Delta-E= -0.013939584546 Rises=F Damp=F + DIIS: error= 4.48D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.8491911385693 IErMin= 3 ErrMin= 4.48D-03 + ErrMax= 4.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-04 BMatP= 1.65D-02 + IDIUse=3 WtCom= 9.55D-01 WtEn= 4.48D-02 + Coeff-Com: -0.222D-01 0.115D+00 0.907D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.212D-01 0.110D+00 0.911D+00 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=1.52D-04 MaxDP=2.07D-03 DE=-1.39D-02 OVMax= 7.07D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -76.8497419249429 Delta-E= -0.000550786374 Rises=F Damp=F + DIIS: error= 2.85D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.8497419249429 IErMin= 4 ErrMin= 2.85D-04 + ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 5.86D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 + Coeff-Com: 0.303D-02-0.233D-01-0.149D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.302D-02-0.233D-01-0.148D+00 0.117D+01 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=2.90D-05 MaxDP=7.74D-04 DE=-5.51D-04 OVMax= 5.82D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -76.8497450610221 Delta-E= -0.000003136079 Rises=F Damp=F + DIIS: error= 4.80D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.8497450610221 IErMin= 5 ErrMin= 4.80D-05 + ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-08 BMatP= 1.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.856D-04 0.102D-02 0.788D-02-0.206D+00 0.120D+01 + Coeff: -0.856D-04 0.102D-02 0.788D-02-0.206D+00 0.120D+01 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=5.44D-06 MaxDP=1.37D-04 DE=-3.14D-06 OVMax= 1.36D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -76.8497451582150 Delta-E= -0.000000097193 Rises=F Damp=F + DIIS: error= 4.17D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.8497451582150 IErMin= 6 ErrMin= 4.17D-06 + ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 5.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.363D-04 0.285D-03 0.167D-02 0.952D-02-0.171D+00 0.116D+01 + Coeff: -0.363D-04 0.285D-03 0.167D-02 0.952D-02-0.171D+00 0.116D+01 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=6.04D-07 MaxDP=1.25D-05 DE=-9.72D-08 OVMax= 1.59D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -76.8497451592563 Delta-E= -0.000000001041 Rises=F Damp=F + DIIS: error= 7.83D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.8497451592563 IErMin= 7 ErrMin= 7.83D-07 + ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 5.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D-05-0.495D-04-0.345D-03 0.654D-03 0.167D-01-0.238D+00 + Coeff-Com: 0.122D+01 + Coeff: 0.451D-05-0.495D-04-0.345D-03 0.654D-03 0.167D-01-0.238D+00 + Coeff: 0.122D+01 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=8.00D-08 MaxDP=1.30D-06 DE=-1.04D-09 OVMax= 2.33D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -76.8497451592819 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 1.47D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.8497451592819 IErMin= 8 ErrMin= 1.47D-07 + ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 1.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.994D-06 0.124D-04 0.838D-04-0.245D-03-0.368D-02 0.632D-01 + Coeff-Com: -0.408D+00 0.135D+01 + Coeff: -0.994D-06 0.124D-04 0.838D-04-0.245D-03-0.368D-02 0.632D-01 + Coeff: -0.408D+00 0.135D+01 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=9.56D-09 MaxDP=1.20D-07 DE=-2.57D-11 OVMax= 4.51D-07 + + SCF Done: E(ROHF) = -76.8497451593 A.U. after 8 cycles + NFock= 8 Conv=0.96D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.670615181685D+01 PE=-2.285313645527D+02 EE= 5.013956155924D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 10:59:10 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.12D-04 + Largest core mixing into a valence orbital is 4.02D-05 + Largest valence mixing into a core orbital is 2.12D-04 + Largest core mixing into a valence orbital is 4.02D-05 + Range of M.O.s used for correlation: 3 88 + NBasis= 88 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 86 NOA= 5 NOB= 5 NVA= 81 NVB= 81 + + **** Warning!!: The largest alpha MO coefficient is 0.35551533D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.35551533D+02 + + Singles contribution to E2= -0.7848740604D-14 + Leave Link 801 at Tue Mar 26 10:59:11 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33158836 + LASXX= 197578 LTotXX= 197578 LenRXX= 404909 + LTotAB= 207331 MaxLAS= 1186800 LenRXY= 0 + NonZer= 602487 LenScr= 1441792 LnRSAI= 1186800 + LnScr1= 2359296 LExtra= 0 Total= 5392797 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33158836 + LASXX= 197578 LTotXX= 197578 LenRXX= 380913 + LTotAB= 183335 MaxLAS= 1186800 LenRXY= 0 + NonZer= 578491 LenScr= 1441792 LnRSAI= 1186800 + LnScr1= 2359296 LExtra= 0 Total= 5368801 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1423934872D-01 E2= -0.3573374387D-01 + alpha-beta T2 = 0.8761172427D-01 E2= -0.2376941026D+00 + beta-beta T2 = 0.1423934872D-01 E2= -0.3573374387D-01 + ANorm= 0.1056451808D+01 + E2 = -0.3091615903D+00 EUMP2 = -0.77158906749591D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76849745159D+02 E(PMP2)= -0.77158906750D+02 + Leave Link 804 at Tue Mar 26 10:59:13 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9623768. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.19078568D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.1222696D-02 conv= 1.00D-05. + RLE energy= -0.3001508271 + E3= -0.97972943D-02 EROMP3= -0.77168704044D+02 + E4(SDQ)= -0.24509135D-02 ROMP4(SDQ)= -0.77171154957D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29988032 E(Corr)= -77.149625476 + NORM(A)= 0.10523377D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2840788D-01 conv= 1.00D-05. + RLE energy= -0.3032387454 + DE(Corr)= -0.30960794 E(CORR)= -77.159353096 Delta=-9.73D-03 + NORM(A)= 0.10534990D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.4545537D-01 conv= 1.00D-05. + RLE energy= -0.3138099734 + DE(Corr)= -0.31267348 E(CORR)= -77.162418635 Delta=-3.07D-03 + NORM(A)= 0.10589056D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2708114D-01 conv= 1.00D-05. + RLE energy= -0.3205192358 + DE(Corr)= -0.31677283 E(CORR)= -77.166517990 Delta=-4.10D-03 + NORM(A)= 0.10644590D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6459140D-02 conv= 1.00D-05. + RLE energy= -0.3215544810 + DE(Corr)= -0.32095272 E(CORR)= -77.170697879 Delta=-4.18D-03 + NORM(A)= 0.10655538D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6068708D-03 conv= 1.00D-05. + RLE energy= -0.3214045553 + DE(Corr)= -0.32146031 E(CORR)= -77.171205468 Delta=-5.08D-04 + NORM(A)= 0.10654806D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.2751758D-04 conv= 1.00D-05. + RLE energy= -0.3213982237 + DE(Corr)= -0.32140071 E(CORR)= -77.171145872 Delta= 5.96D-05 + NORM(A)= 0.10654795D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9757025D-04 conv= 1.00D-05. + RLE energy= -0.3214021525 + DE(Corr)= -0.32140278 E(CORR)= -77.171147941 Delta=-2.07D-06 + NORM(A)= 0.10654801D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.8178519D-05 conv= 1.00D-05. + RLE energy= -0.3214016001 + DE(Corr)= -0.32140124 E(CORR)= -77.171146399 Delta= 1.54D-06 + NORM(A)= 0.10654801D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5879856D-05 conv= 1.00D-05. + RLE energy= -0.3214015959 + DE(Corr)= -0.32140161 E(CORR)= -77.171146769 Delta=-3.70D-07 + NORM(A)= 0.10654800D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.6615305D-06 conv= 1.00D-05. + RLE energy= -0.3214016054 + DE(Corr)= -0.32140158 E(CORR)= -77.171146744 Delta= 2.55D-08 + NORM(A)= 0.10654801D+01 + CI/CC converged in 11 iterations to DelEn= 2.55D-08 Conv= 1.00D-07 ErrA1= 4.66D-06 Conv= 1.00D-05 + Largest amplitude= 8.30D-02 + Time for triples= 405.48 seconds. + T4(CCSD)= -0.16877952D-01 + T5(CCSD)= 0.59991849D-03 + CCSD(T)= -0.77187424777D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 12:19:49 2019, MaxMem= 33554432 cpu: 416.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) + (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (SGG) (PIU) + (PIU) (SGU) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGG) + (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) + (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG) (PHIU) + (PHIU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) + (PHIG) (PHIG) (SGG) (SGU) (DLTU) (DLTU) (PIU) + (PIU) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIG) + (PIG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (SGU) (PIG) + (PIG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) + (SGG) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -11.24031 -11.23640 -1.02970 -0.76565 -0.67988 + Alpha occ. eigenvalues -- -0.41055 -0.41055 + Alpha virt. eigenvalues -- 0.15120 0.17122 0.17823 0.17823 0.30850 + Alpha virt. eigenvalues -- 0.41172 0.43393 0.43393 0.51075 0.57485 + Alpha virt. eigenvalues -- 0.57485 0.60470 0.77307 0.77307 0.78169 + Alpha virt. eigenvalues -- 0.80511 0.80511 0.95010 1.07254 1.07254 + Alpha virt. eigenvalues -- 1.08861 1.09720 1.09720 1.18492 1.46439 + Alpha virt. eigenvalues -- 1.46439 1.60715 1.66867 1.66867 1.69666 + Alpha virt. eigenvalues -- 2.03075 2.31988 2.31988 2.49987 2.65938 + Alpha virt. eigenvalues -- 2.71630 2.71630 2.78855 2.78855 2.81878 + Alpha virt. eigenvalues -- 2.81878 3.01987 3.01987 3.14026 3.20053 + Alpha virt. eigenvalues -- 3.20053 3.22172 3.22172 3.24153 3.24153 + Alpha virt. eigenvalues -- 3.27567 3.28373 3.29696 3.29696 3.47431 + Alpha virt. eigenvalues -- 3.47431 3.48062 3.48062 3.89936 3.91453 + Alpha virt. eigenvalues -- 3.91453 4.14874 4.14874 4.29233 4.29233 + Alpha virt. eigenvalues -- 4.52555 4.52555 4.52819 4.82624 4.92234 + Alpha virt. eigenvalues -- 4.92234 5.21539 5.83638 5.83638 6.16398 + Alpha virt. eigenvalues -- 6.32728 6.32728 6.39818 6.88312 9.57564 + Alpha virt. eigenvalues -- 16.91461 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -11.24031 -11.23640 -1.02970 -0.76565 -0.67988 + 1 1 C 1S 0.69143 0.69231 -0.15915 -0.09982 -0.00313 + 2 2S -0.00583 -0.00484 0.36351 0.25730 0.01323 + 3 3S 0.03038 0.02967 0.07694 0.05728 0.00234 + 4 4S -0.00041 0.01591 0.14373 0.20238 0.05183 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00035 0.00065 -0.09748 0.11156 0.21918 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00240 -0.00610 -0.04801 0.11302 0.22375 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00012 -0.00776 0.00066 0.00537 0.07024 + 14 8D 0 0.00089 0.00128 0.02301 0.01346 -0.00283 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00257 0.00047 0.03249 0.02276 0.00594 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 -0.00009 -0.00062 -0.00033 -0.00031 0.00652 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 C 1S 0.69143 -0.69231 -0.15915 0.09982 -0.00313 + 32 2S -0.00583 0.00484 0.36351 -0.25730 0.01323 + 33 3S 0.03038 -0.02967 0.07694 -0.05728 0.00234 + 34 4S -0.00041 -0.01591 0.14373 -0.20238 0.05183 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PZ -0.00035 0.00065 0.09748 0.11156 -0.21918 + 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6PZ 0.00240 -0.00610 0.04801 0.11302 -0.22375 + 41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 7PZ -0.00012 -0.00776 -0.00066 0.00537 -0.07024 + 44 8D 0 0.00089 -0.00128 0.02301 -0.01346 -0.00283 + 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 -0.00257 -0.00047 0.03249 -0.02276 0.00594 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00009 -0.00062 0.00033 -0.00031 -0.00652 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 3 H 1S 0.00038 -0.00035 0.04328 -0.13001 0.12945 + 62 2S 0.00380 -0.00321 -0.01097 -0.17769 0.20366 + 63 3S -0.00021 -0.00178 -0.00543 -0.04535 0.05064 + 64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 4PZ -0.00011 -0.00001 0.00239 -0.01382 0.01311 + 67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5PZ 0.00113 -0.00121 -0.02400 -0.01415 0.02132 + 70 6D 0 -0.00029 0.00019 -0.00362 -0.00348 0.00524 + 71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 6D-1 0.00000 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88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 5PX 0.00030 + 82 5PY 0.00000 0.00030 + 83 5PZ 0.00000 0.00000 0.00247 + 84 6D 0 0.00000 0.00000 0.00000 0.00011 + 85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 + 86 6D-1 0.00000 + 87 6D+2 0.00000 0.00000 + 88 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.96407 0.98203 0.98203 0.00000 + 2 2S 0.82057 0.41029 0.41029 0.00000 + 3 3S 0.16437 0.08219 0.08219 0.00000 + 4 4S 0.38243 0.19121 0.19121 0.00000 + 5 5PX 0.22674 0.11337 0.11337 0.00000 + 6 5PY 0.22674 0.11337 0.11337 0.00000 + 7 5PZ 0.35281 0.17640 0.17640 0.00000 + 8 6PX 0.46107 0.23054 0.23054 0.00000 + 9 6PY 0.46107 0.23054 0.23054 0.00000 + 10 6PZ 0.46130 0.23065 0.23065 0.00000 + 11 7PX 0.28296 0.14148 0.14148 0.00000 + 12 7PY 0.28296 0.14148 0.14148 0.00000 + 13 7PZ 0.04365 0.02182 0.02182 0.00000 + 14 8D 0 0.00894 0.00447 0.00447 0.00000 + 15 8D+1 0.00457 0.00229 0.00229 0.00000 + 16 8D-1 0.00457 0.00229 0.00229 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01616 0.00808 0.00808 0.00000 + 20 9D+1 0.01314 0.00657 0.00657 0.00000 + 21 9D-1 0.01314 0.00657 0.00657 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00118 0.00059 0.00059 0.00000 + 25 10F+1 0.00331 0.00166 0.00166 0.00000 + 26 10F-1 0.00331 0.00166 0.00166 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 C 1S 1.96407 0.98203 0.98203 0.00000 + 32 2S 0.82057 0.41029 0.41029 0.00000 + 33 3S 0.16437 0.08219 0.08219 0.00000 + 34 4S 0.38243 0.19121 0.19121 0.00000 + 35 5PX 0.22674 0.11337 0.11337 0.00000 + 36 5PY 0.22674 0.11337 0.11337 0.00000 + 37 5PZ 0.35281 0.17640 0.17640 0.00000 + 38 6PX 0.46107 0.23054 0.23054 0.00000 + 39 6PY 0.46107 0.23054 0.23054 0.00000 + 40 6PZ 0.46130 0.23065 0.23065 0.00000 + 41 7PX 0.28296 0.14148 0.14148 0.00000 + 42 7PY 0.28296 0.14148 0.14148 0.00000 + 43 7PZ 0.04365 0.02182 0.02182 0.00000 + 44 8D 0 0.00894 0.00447 0.00447 0.00000 + 45 8D+1 0.00457 0.00229 0.00229 0.00000 + 46 8D-1 0.00457 0.00229 0.00229 0.00000 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.01616 0.00808 0.00808 0.00000 + 50 9D+1 0.01314 0.00657 0.00657 0.00000 + 51 9D-1 0.01314 0.00657 0.00657 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00118 0.00059 0.00059 0.00000 + 55 10F+1 0.00331 0.00166 0.00166 0.00000 + 56 10F-1 0.00331 0.00166 0.00166 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 + 61 3 H 1S 0.25546 0.12773 0.12773 0.00000 + 62 2S 0.44316 0.22158 0.22158 0.00000 + 63 3S 0.07729 0.03864 0.03864 0.00000 + 64 4PX 0.00081 0.00041 0.00041 0.00000 + 65 4PY 0.00081 0.00041 0.00041 0.00000 + 66 4PZ 0.00866 0.00433 0.00433 0.00000 + 67 5PX 0.00726 0.00363 0.00363 0.00000 + 68 5PY 0.00726 0.00363 0.00363 0.00000 + 69 5PZ -0.00097 -0.00049 -0.00049 0.00000 + 70 6D 0 0.00093 0.00047 0.00047 0.00000 + 71 6D+1 0.00013 0.00006 0.00006 0.00000 + 72 6D-1 0.00013 0.00006 0.00006 0.00000 + 73 6D+2 0.00000 0.00000 0.00000 0.00000 + 74 6D-2 0.00000 0.00000 0.00000 0.00000 + 75 4 H 1S 0.25546 0.12773 0.12773 0.00000 + 76 2S 0.44316 0.22158 0.22158 0.00000 + 77 3S 0.07729 0.03864 0.03864 0.00000 + 78 4PX 0.00081 0.00041 0.00041 0.00000 + 79 4PY 0.00081 0.00041 0.00041 0.00000 + 80 4PZ 0.00866 0.00433 0.00433 0.00000 + 81 5PX 0.00726 0.00363 0.00363 0.00000 + 82 5PY 0.00726 0.00363 0.00363 0.00000 + 83 5PZ -0.00097 -0.00049 -0.00049 0.00000 + 84 6D 0 0.00093 0.00047 0.00047 0.00000 + 85 6D+1 0.00013 0.00006 0.00006 0.00000 + 86 6D-1 0.00013 0.00006 0.00006 0.00000 + 87 6D+2 0.00000 0.00000 0.00000 0.00000 + 88 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 4.921771 0.923877 -0.057540 0.410960 + 2 C 0.923877 4.921771 0.410960 -0.057540 + 3 H -0.057540 0.410960 0.446833 0.000679 + 4 H 0.410960 -0.057540 0.000679 0.446833 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.199068 0.000000 + 2 C -0.199068 0.000000 + 3 H 0.199068 0.000000 + 4 H 0.199068 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 60.6670 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.8754 YY= -13.8754 ZZ= -6.6131 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.4208 YY= -2.4208 ZZ= 4.8416 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.6343 YYYY= -16.6343 ZZZZ= -35.4584 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.5448 XXZZ= -12.2800 YYZZ= -12.2800 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.483590601728D+01 E-N=-2.285313644301D+02 KE= 7.670615181685D+01 + Symmetry AG KE= 3.801884981662D+01 + Symmetry B1G KE= 4.161414549880D-34 + Symmetry B2G KE=-4.511547317132D-24 + Symmetry B3G KE=-2.431760788707D-20 + Symmetry AU KE= 4.405654852739D-33 + Symmetry B1U KE= 3.448010033797D+01 + Symmetry B2U KE= 2.103600831134D+00 + Symmetry B3U KE= 2.103600831134D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -11.240313 15.991852 + 2 (SGU)--O -11.236405 16.033124 + 3 (SGG)--O -1.029700 1.787338 + 4 (SGU)--O -0.765650 1.206926 + 5 (SGG)--O -0.679883 1.230234 + 6 (PIU)--O -0.410547 1.051800 + 7 (PIU)--O -0.410547 1.051800 + 8 (SGU)--V 0.151198 0.404103 + 9 (SGG)--V 0.171222 0.393336 + 10 (PIG)--V 0.178233 0.835293 + 11 (PIG)--V 0.178233 0.835293 + 12 (SGG)--V 0.308501 0.648000 + 13 (SGU)--V 0.411718 1.164581 + 14 (PIU)--V 0.433926 0.881395 + 15 (PIU)--V 0.433926 0.881395 + 16 (SGU)--V 0.510751 0.863779 + 17 (PIG)--V 0.574855 1.442838 + 18 (PIG)--V 0.574855 1.442838 + 19 (SGG)--V 0.604699 1.368411 + 20 (DLTG)--V 0.773074 1.019575 + 21 (DLTG)--V 0.773074 1.019575 + 22 (SGG)--V 0.781693 1.066585 + 23 (PIU)--V 0.805109 1.086048 + 24 (PIU)--V 0.805109 1.086048 + 25 (SGU)--V 0.950104 1.732009 + 26 (PIG)--V 1.072541 1.327283 + 27 (PIG)--V 1.072541 1.327283 + 28 (SGU)--V 1.088609 1.948969 + 29 (DLTU)--V 1.097201 1.289299 + 30 (DLTU)--V 1.097201 1.289299 + 31 (SGG)--V 1.184918 1.852059 + 32 (PIU)--V 1.464388 1.803439 + 33 (PIU)--V 1.464388 1.803439 + 34 (SGU)--V 1.607152 2.607985 + 35 (PIG)--V 1.668670 2.451472 + 36 (PIG)--V 1.668670 2.451472 + 37 (SGG)--V 1.696663 3.077436 + 38 (SGU)--V 2.030751 4.106682 + 39 (PIU)--V 2.319880 4.739553 + 40 (PIU)--V 2.319880 4.739553 + 41 (SGG)--V 2.499867 3.741875 + 42 (SGU)--V 2.659383 4.214777 + 43 (DLTG)--V 2.716295 3.234553 + 44 (DLTG)--V 2.716295 3.234553 + 45 (PIG)--V 2.788552 4.732751 + 46 (PIG)--V 2.788552 4.732751 + 47 (PHIU)--V 2.818777 3.239877 + 48 (PHIU)--V 2.818777 3.239877 + 49 (PIU)--V 3.019865 4.167019 + 50 (PIU)--V 3.019865 4.167019 + 51 (SGG)--V 3.140265 4.256864 + 52 (PIG)--V 3.200531 4.145073 + 53 (PIG)--V 3.200531 4.145073 + 54 (DLTG)--V 3.221723 4.197755 + 55 (DLTG)--V 3.221723 4.197755 + 56 (PHIG)--V 3.241532 3.670150 + 57 (PHIG)--V 3.241532 3.670150 + 58 (SGG)--V 3.275671 4.599339 + 59 (SGU)--V 3.283731 5.402678 + 60 (DLTU)--V 3.296957 3.840328 + 61 (DLTU)--V 3.296957 3.840328 + 62 (PIU)--V 3.474305 4.318268 + 63 (PIU)--V 3.474305 4.318268 + 64 (DLTU)--V 3.480625 4.414653 + 65 (DLTU)--V 3.480625 4.414653 + 66 (SGU)--V 3.899356 4.789571 + 67 (DLTG)--V 3.914529 4.348924 + 68 (DLTG)--V 3.914529 4.348924 + 69 (PIG)--V 4.148736 4.990956 + 70 (PIG)--V 4.148736 4.990956 + 71 (PIU)--V 4.292331 4.758738 + 72 (PIU)--V 4.292331 4.758738 + 73 (DLTU)--V 4.525552 4.996433 + 74 (DLTU)--V 4.525552 4.996433 + 75 (SGG)--V 4.528193 5.671061 + 76 (SGU)--V 4.826243 6.169679 + 77 (PIG)--V 4.922341 5.713295 + 78 (PIG)--V 4.922341 5.713295 + 79 (SGG)--V 5.215393 8.687442 + 80 (PIU)--V 5.836378 6.665486 + 81 (PIU)--V 5.836378 6.665486 + 82 (SGU)--V 6.163976 8.823127 + 83 (PIG)--V 6.327285 7.115789 + 84 (PIG)--V 6.327285 7.115789 + 85 (SGU)--V 6.398183 7.793275 + 86 (SGG)--V 6.883121 11.898420 + 87 (SGG)--V 9.575638 19.095938 + 88 (SGU)--V 16.914613 38.839413 + Total kinetic energy from orbitals= 7.670615181685D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 12:19:50 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C2H2\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.1989086\X,2,1., + 1,90.\H,2,1.06216907,3,90.,1,180.,0\X,1,1.,2,90.,3,180.,0\H,1,1.062169 + 07,5,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-76.8497452 + \MP2=-77.1589067\MP3=-77.168704\PUHF=-76.8497452\PMP2-0=-77.1589067\MP + 4SDQ=-77.171155\CCSD=-77.1711467\CCSD(T)=-77.1874248\RMSD=9.557e-09\PG + =D*H [C*(H1C1.C1H1)]\\@ + + + IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, + PRETTY SOON IT WILL BE ALL GONE. + Job cpu time: 0 days 0 hours 6 minutes 59.9 seconds. + File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 12:19:50 2019. diff --git a/G09/Molecules/VTZ/C2H2.xyz b/G09/Molecules/VTZ/C2H2.xyz new file mode 100644 index 0000000..b46143f --- /dev/null +++ b/G09/Molecules/VTZ/C2H2.xyz @@ -0,0 +1,10 @@ +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/G09/Molecules/VTZ/C2H4.inp b/G09/Molecules/VTZ/C2H4.inp new file mode 100644 index 0000000..a2941ad --- /dev/null +++ b/G09/Molecules/VTZ/C2H4.inp @@ -0,0 +1,15 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/G09/Molecules/VTZ/C2H4.out b/G09/Molecules/VTZ/C2H4.out new file mode 100644 index 0000000..9a0a55c --- /dev/null +++ b/G09/Molecules/VTZ/C2H4.out @@ -0,0 +1,8260 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H4.inp + Output=C2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-188206.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 188207. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 12:19:50 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 RCC + H 1 RCH 2 HCC + H 1 RCH 2 HCC 3 180. 0 + H 2 RCH 1 HCC 3 0. 0 + H 2 RCH 1 HCC 3 180. 0 + Variables: + RCC 1.32719 + RCH 1.08577 + HCC 121.95018 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 12:19:50 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.327189 + 3 1 0 0.921289 0.000000 -0.574572 + 4 1 0 -0.921289 0.000000 -0.574572 + 5 1 0 0.921289 0.000000 1.901761 + 6 1 0 -0.921289 0.000000 1.901761 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.327189 0.000000 + 3 H 1.085775 2.113165 0.000000 + 4 H 1.085775 2.113165 1.842578 0.000000 + 5 H 2.113165 1.085775 2.476333 3.086635 0.000000 + 6 H 2.113165 1.085775 3.086635 2.476333 1.842578 + 6 + 6 H 0.000000 + Stoichiometry C2H4 + Framework group D2H[C2"(C.C),SG(H4)] + Deg. of freedom 3 + Full point group D2H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.663594 + 2 6 0 0.000000 0.000000 -0.663594 + 3 1 0 0.000000 0.921289 1.238166 + 4 1 0 0.000000 -0.921289 1.238166 + 5 1 0 0.000000 0.921289 -1.238166 + 6 1 0 0.000000 -0.921289 -1.238166 + --------------------------------------------------------------------- + Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140 + Leave Link 202 at Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 84 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.254011736008 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.254011736008 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.254011736008 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.254011736008 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.254011736008 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.254011736008 + 0.7610000000D+00 0.1000000000D+01 + Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.254011736008 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.254011736008 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.254011736008 + 0.9059000000D+00 0.1000000000D+01 + Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.254011736008 + 0.1285000000D+00 0.1000000000D+01 + Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.254011736008 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.254011736008 + 0.3827000000D+00 0.1000000000D+01 + Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.254011736008 + 0.1209000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.254011736008 + 0.1097000000D+01 0.1000000000D+01 + Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.254011736008 + 0.3180000000D+00 0.1000000000D+01 + Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.254011736008 + 0.7610000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 1.740983911482 2.339795424280 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 1.740983911482 2.339795424280 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 1.740983911482 2.339795424280 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 1.740983911482 2.339795424280 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 1.740983911482 2.339795424280 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 1.740983911482 2.339795424280 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 27 S 3 bf 75 - 75 0.000000000000 -1.740983911482 2.339795424280 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.740983911482 2.339795424280 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.740983911482 2.339795424280 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.740983911482 2.339795424280 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.740983911482 2.339795424280 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 32 D 1 bf 84 - 88 0.000000000000 -1.740983911482 2.339795424280 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 33 S 3 bf 89 - 89 0.000000000000 1.740983911482 -2.339795424280 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 34 S 1 bf 90 - 90 0.000000000000 1.740983911482 -2.339795424280 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 35 S 1 bf 91 - 91 0.000000000000 1.740983911482 -2.339795424280 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 36 P 1 bf 92 - 94 0.000000000000 1.740983911482 -2.339795424280 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 37 P 1 bf 95 - 97 0.000000000000 1.740983911482 -2.339795424280 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 38 D 1 bf 98 - 102 0.000000000000 1.740983911482 -2.339795424280 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 39 S 3 bf 103 - 103 0.000000000000 -1.740983911482 -2.339795424280 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 40 S 1 bf 104 - 104 0.000000000000 -1.740983911482 -2.339795424280 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 41 S 1 bf 105 - 105 0.000000000000 -1.740983911482 -2.339795424280 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 42 P 1 bf 106 - 108 0.000000000000 -1.740983911482 -2.339795424280 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 43 P 1 bf 109 - 111 0.000000000000 -1.740983911482 -2.339795424280 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 44 D 1 bf 112 - 116 0.000000000000 -1.740983911482 -2.339795424280 + 0.1057000000D+01 0.1000000000D+01 + There are 27 symmetry adapted cartesian basis functions of AG symmetry. + There are 7 symmetry adapted cartesian basis functions of B1G symmetry. + There are 12 symmetry adapted cartesian basis functions of B2G symmetry. + There are 19 symmetry adapted cartesian basis functions of B3G symmetry. + There are 7 symmetry adapted cartesian basis functions of AU symmetry. + There are 27 symmetry adapted cartesian basis functions of B1U symmetry. + There are 19 symmetry adapted cartesian basis functions of B2U symmetry. + There are 12 symmetry adapted cartesian basis functions of B3U symmetry. + There are 23 symmetry adapted basis functions of AG symmetry. + There are 7 symmetry adapted basis functions of B1G symmetry. + There are 11 symmetry adapted basis functions of B2G symmetry. + There are 17 symmetry adapted basis functions of B3G symmetry. + There are 7 symmetry adapted basis functions of AU symmetry. + There are 23 symmetry adapted basis functions of B1U symmetry. + There are 17 symmetry adapted basis functions of B2U symmetry. + There are 11 symmetry adapted basis functions of B3U symmetry. + 116 basis functions, 172 primitive gaussians, 130 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 33.4056044609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 116 RedAO= T EigKep= 8.84D-04 NBF= 23 7 11 17 7 23 17 11 + NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 7 23 17 11 + Leave Link 302 at Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -78.2623178651303 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) + (B3U) (AG) (B2G) (B1U) (B2U) (B1G) (AG) (B3G) + (B1U) (B1U) (AU) (B3U) (B3G) (AG) (B2U) (B3G) + (B2G) (AG) (B1G) (B3U) (B1U) (B2U) (B2G) (B1U) + (B2U) (B3G) (AG) (AU) (B1U) (AG) (B1U) (B3G) (B3U) + (AG) (B2G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G) + (B1G) (AG) (B2U) (B3G) (B1G) (B3U) (AG) (AU) (B2G) + (B1U) (B2U) (B1U) (B3G) (B2G) (B1U) (B3U) (AU) + (AG) (B1G) (B2U) (B3G) (AU) (B1U) (AG) (B2G) (B2U) + (B3G) (B3U) (AG) (B1G) (B3G) (B1U) (B3U) (B2G) + (B1U) (B2U) (AG) (AU) (B1U) (B2G) (B3U) (B3G) + (AG) (B2U) (AG) (B1G) (B3G) (B2G) (B1U) (B2U) + (AU) (AG) (B1U) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Tue Mar 26 12:19:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=26071252. + IVT= 71666 IEndB= 71666 NGot= 33554432 MDV= 27559017 + LenX= 27559017 LenY= 27541676 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -77.9091024222013 + DIIS: error= 6.52D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -77.9091024222013 IErMin= 1 ErrMin= 6.52D-02 + ErrMax= 6.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-01 BMatP= 2.20D-01 + IDIUse=3 WtCom= 3.48D-01 WtEn= 6.52D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.445 Goal= None Shift= 0.000 + GapD= 0.445 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.41D-03 MaxDP=4.84D-02 OVMax= 1.61D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -78.0409195699587 Delta-E= -0.131817147757 Rises=F Damp=F + DIIS: error= 2.31D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -78.0409195699587 IErMin= 2 ErrMin= 2.31D-02 + ErrMax= 2.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-02 BMatP= 2.20D-01 + IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01 + Coeff-Com: 0.194D+00 0.806D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.149D+00 0.851D+00 + Gap= 0.550 Goal= None Shift= 0.000 + RMSDP=8.40D-04 MaxDP=1.84D-02 DE=-1.32D-01 OVMax= 5.39D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -78.0626913642878 Delta-E= -0.021771794329 Rises=F Damp=F + DIIS: error= 6.42D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -78.0626913642878 IErMin= 3 ErrMin= 6.42D-03 + ErrMax= 6.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 2.46D-02 + IDIUse=3 WtCom= 9.36D-01 WtEn= 6.42D-02 + Coeff-Com: -0.266D-01 0.126D+00 0.901D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.248D-01 0.118D+00 0.907D+00 + Gap= 0.531 Goal= None Shift= 0.000 + RMSDP=1.38D-04 MaxDP=2.42D-03 DE=-2.18D-02 OVMax= 1.13D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -78.0637818333158 Delta-E= -0.001090469028 Rises=F Damp=F + DIIS: error= 6.61D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -78.0637818333158 IErMin= 4 ErrMin= 6.61D-04 + ErrMax= 6.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-06 BMatP= 1.08D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03 + Coeff-Com: 0.360D-02-0.336D-01-0.165D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.357D-02-0.333D-01-0.163D+00 0.119D+01 + Gap= 0.531 Goal= None Shift= 0.000 + RMSDP=2.46D-05 MaxDP=4.52D-04 DE=-1.09D-03 OVMax= 1.64D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -78.0637975402924 Delta-E= -0.000015706977 Rises=F Damp=F + DIIS: error= 1.42D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -78.0637975402924 IErMin= 5 ErrMin= 1.42D-04 + ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 7.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 + Coeff-Com: 0.487D-03-0.162D-02-0.133D-01-0.152D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.487D-03-0.162D-02-0.133D-01-0.151D+00 0.117D+01 + Gap= 0.531 Goal= None Shift= 0.000 + RMSDP=6.52D-06 MaxDP=1.29D-04 DE=-1.57D-05 OVMax= 4.03D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -78.0637981492771 Delta-E= -0.000000608985 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -78.0637981492771 IErMin= 6 ErrMin= 1.11D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 2.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.123D-03 0.754D-03 0.487D-02 0.922D-02-0.215D+00 0.120D+01 + Coeff: -0.123D-03 0.754D-03 0.487D-02 0.922D-02-0.215D+00 0.120D+01 + Gap= 0.531 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=2.35D-05 DE=-6.09D-07 OVMax= 4.08D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -78.0637981581956 Delta-E= -0.000000008918 Rises=F Damp=F + DIIS: error= 2.12D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -78.0637981581956 IErMin= 7 ErrMin= 2.12D-06 + ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 3.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-04-0.146D-03-0.988D-03 0.163D-02 0.266D-01-0.312D+00 + Coeff-Com: 0.128D+01 + Coeff: 0.173D-04-0.146D-03-0.988D-03 0.163D-02 0.266D-01-0.312D+00 + Coeff: 0.128D+01 + Gap= 0.531 Goal= None Shift= 0.000 + RMSDP=2.11D-07 MaxDP=4.08D-06 DE=-8.92D-09 OVMax= 9.41D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -78.0637981584964 Delta-E= -0.000000000301 Rises=F Damp=F + DIIS: error= 3.23D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -78.0637981584964 IErMin= 8 ErrMin= 3.23D-07 + ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.333D-04 0.231D-03-0.511D-03-0.581D-02 0.807D-01 + Coeff-Com: -0.407D+00 0.133D+01 + Coeff: -0.354D-05 0.333D-04 0.231D-03-0.511D-03-0.581D-02 0.807D-01 + Coeff: -0.407D+00 0.133D+01 + Gap= 0.531 Goal= None Shift= 0.000 + RMSDP=2.20D-08 MaxDP=4.85D-07 DE=-3.01D-10 OVMax= 1.63D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -78.0637981585031 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 4.51D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -78.0637981585031 IErMin= 9 ErrMin= 4.51D-08 + ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-14 BMatP= 1.85D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.572D-06-0.558D-05-0.413D-04 0.131D-03 0.823D-03-0.144D-01 + Coeff-Com: 0.808D-01-0.343D+00 0.128D+01 + Coeff: 0.572D-06-0.558D-05-0.413D-04 0.131D-03 0.823D-03-0.144D-01 + Coeff: 0.808D-01-0.343D+00 0.128D+01 + Gap= 0.531 Goal= None Shift= 0.000 + RMSDP=3.51D-09 MaxDP=8.33D-08 DE=-6.68D-12 OVMax= 1.80D-07 + + SCF Done: E(ROHF) = -78.0637981585 A.U. after 9 cycles + NFock= 9 Conv=0.35D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.792806563563D+01 PE=-2.480809608396D+02 EE= 5.868349258455D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 12:19:54 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.10D-04 + Largest core mixing into a valence orbital is 3.69D-05 + Largest valence mixing into a core orbital is 2.10D-04 + Largest core mixing into a valence orbital is 3.69D-05 + Range of M.O.s used for correlation: 3 116 + NBasis= 116 NAE= 8 NBE= 8 NFC= 2 NFV= 0 + NROrb= 114 NOA= 6 NOB= 6 NVA= 108 NVB= 108 + + **** Warning!!: The largest alpha MO coefficient is 0.10275840D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10275840D+02 + + Singles contribution to E2= -0.9270193513D-15 + Leave Link 801 at Tue Mar 26 12:19:56 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 6 LenV= 32999219 + LASXX= 549213 LTotXX= 549213 LenRXX= 1117599 + LTotAB= 568386 MaxLAS= 2080728 LenRXY= 0 + NonZer= 1666812 LenScr= 2949120 LnRSAI= 2080728 + LnScr1= 3604480 LExtra= 0 Total= 9751927 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 6 LenV= 32999219 + LASXX= 549213 LTotXX= 549213 LenRXX= 1058158 + LTotAB= 508945 MaxLAS= 2080728 LenRXY= 0 + NonZer= 1607371 LenScr= 2949120 LnRSAI= 2080728 + LnScr1= 3604480 LExtra= 0 Total= 9692486 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1252934652D-01 E2= -0.3543232469D-01 + alpha-beta T2 = 0.8755817783D-01 E2= -0.2644862830D+00 + beta-beta T2 = 0.1252934652D-01 E2= -0.3543232469D-01 + ANorm= 0.1054806556D+01 + E2 = -0.3353509324D+00 EUMP2 = -0.78399149090865D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.78063798159D+02 E(PMP2)= -0.78399149091D+02 + Leave Link 804 at Tue Mar 26 12:20:00 2019, MaxMem= 33554432 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=26001348. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= 0.31026703D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.1691516D-02 conv= 1.00D-05. + RLE energy= -0.3268129084 + E3= -0.22265622D-01 EROMP3= -0.78421414713D+02 + E4(SDQ)= -0.21579954D-02 ROMP4(SDQ)= -0.78423572708D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32658985 E(Corr)= -78.390388010 + NORM(A)= 0.10513073D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.7236767D-01 conv= 1.00D-05. + RLE energy= -0.3328530212 + DE(Corr)= -0.34840533 E(CORR)= -78.412203492 Delta=-2.18D-02 + NORM(A)= 0.10535878D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.9591603D-01 conv= 1.00D-05. + RLE energy= -0.3441185364 + DE(Corr)= -0.35080972 E(CORR)= -78.414607875 Delta=-2.40D-03 + NORM(A)= 0.10587650D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.8664878D-01 conv= 1.00D-05. + RLE energy= -0.3565274198 + DE(Corr)= -0.35408348 E(CORR)= -78.417881637 Delta=-3.27D-03 + NORM(A)= 0.10664120D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.9117130D-02 conv= 1.00D-05. + RLE energy= -0.3596489511 + DE(Corr)= -0.35871755 E(CORR)= -78.422515705 Delta=-4.63D-03 + NORM(A)= 0.10687023D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 4.1821832D-03 conv= 1.00D-05. + RLE energy= -0.3599143399 + DE(Corr)= -0.35981060 E(CORR)= -78.423608763 Delta=-1.09D-03 + NORM(A)= 0.10689279D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 7.3843731D-04 conv= 1.00D-05. + RLE energy= -0.3599107546 + DE(Corr)= -0.35991147 E(CORR)= -78.423709628 Delta=-1.01D-04 + NORM(A)= 0.10689315D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.1388954D-04 conv= 1.00D-05. + RLE energy= -0.3599124927 + DE(Corr)= -0.35991326 E(CORR)= -78.423711419 Delta=-1.79D-06 + NORM(A)= 0.10689306D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.2288061D-05 conv= 1.00D-05. + RLE energy= -0.3599119968 + DE(Corr)= -0.35991198 E(CORR)= -78.423710136 Delta= 1.28D-06 + NORM(A)= 0.10689307D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.4567423D-05 conv= 1.00D-05. + RLE energy= -0.3599121256 + DE(Corr)= -0.35991223 E(CORR)= -78.423710391 Delta=-2.54D-07 + NORM(A)= 0.10689305D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 4.2969470D-06 conv= 1.00D-05. + RLE energy= -0.3599121595 + DE(Corr)= -0.35991214 E(CORR)= -78.423710302 Delta= 8.91D-08 + NORM(A)= 0.10689305D+01 + CI/CC converged in 11 iterations to DelEn= 8.91D-08 Conv= 1.00D-07 ErrA1= 4.30D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 8 8 9 9 -0.117503D+00 + Largest amplitude= 1.18D-01 + Time for triples= 820.73 seconds. + T4(CCSD)= -0.15351885D-01 + T5(CCSD)= 0.41037762D-03 + CCSD(T)= -0.78438651809D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 14:36:26 2019, MaxMem= 33554432 cpu: 841.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2U) + (B3U) (AG) (B2G) (B1U) (B2U) (AG) (B1U) (B1G) + (B3G) (B1U) (AU) (B3G) (B3U) (AG) (B3G) (B2U) + (B2G) (AG) (B1G) (B3U) (B1U) (B2U) (B2G) (B2U) + (B1U) (AG) (B3G) (AU) (B1U) (B1U) (AG) (B3G) (AG) + (B3U) (B2G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G) + (B1G) (B3G) (B2U) (B3U) (B1G) (AG) (AU) (AG) (B2G) + (B1U) (B2U) (B3G) (B1U) (B2G) (B1U) (B3U) (AU) + (AG) (B1G) (B2U) (B3G) (AU) (B1U) (AG) (B2G) (B2U) + (B3G) (B3U) (B1G) (B3G) (AG) (B1U) (B3U) (B2G) + (B1U) (B2U) (AU) (AG) (B1U) (B2G) (B3U) (B3G) + (AG) (B2U) (AG) (B1G) (B3G) (B2G) (B1U) (AU) (B2U) + (AG) (B1U) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -11.22987 -11.22810 -1.03342 -0.79106 -0.64010 + Alpha occ. eigenvalues -- -0.58923 -0.50331 -0.37786 + Alpha virt. eigenvalues -- 0.15294 0.15911 0.18643 0.19076 0.24152 + Alpha virt. eigenvalues -- 0.36913 0.37465 0.43825 0.44598 0.48663 + Alpha virt. eigenvalues -- 0.56604 0.59003 0.59309 0.63602 0.63728 + Alpha virt. eigenvalues -- 0.67907 0.69479 0.79762 0.82944 0.84700 + Alpha virt. eigenvalues -- 0.87495 0.98701 1.08670 1.10390 1.18078 + Alpha virt. eigenvalues -- 1.21124 1.21640 1.23518 1.29507 1.31881 + Alpha virt. eigenvalues -- 1.38060 1.47260 1.48278 1.55072 1.58330 + Alpha virt. eigenvalues -- 1.61024 1.61175 1.80557 1.82075 1.88993 + Alpha virt. eigenvalues -- 2.32102 2.36561 2.55235 2.55673 2.61240 + Alpha virt. eigenvalues -- 2.63931 2.72009 2.73948 2.89675 2.94537 + Alpha virt. eigenvalues -- 3.07871 3.09388 3.09612 3.10768 3.11902 + Alpha virt. eigenvalues 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0.00000 + 95 5PX 0.00843 0.00421 0.00421 0.00000 + 96 5PY 0.00384 0.00192 0.00192 0.00000 + 97 5PZ 0.00333 0.00166 0.00166 0.00000 + 98 6D 0 0.00055 0.00027 0.00027 0.00000 + 99 6D+1 0.00027 0.00013 0.00013 0.00000 + 100 6D-1 0.00051 0.00025 0.00025 0.00000 + 101 6D+2 0.00043 0.00021 0.00021 0.00000 + 102 6D-2 0.00035 0.00017 0.00017 0.00000 + 103 6 H 1S 0.26618 0.13309 0.13309 0.00000 + 104 2S 0.46807 0.23404 0.23404 0.00000 + 105 3S 0.09897 0.04949 0.04949 0.00000 + 106 4PX 0.00106 0.00053 0.00053 0.00000 + 107 4PY 0.00541 0.00270 0.00270 0.00000 + 108 4PZ 0.00257 0.00129 0.00129 0.00000 + 109 5PX 0.00843 0.00421 0.00421 0.00000 + 110 5PY 0.00384 0.00192 0.00192 0.00000 + 111 5PZ 0.00333 0.00166 0.00166 0.00000 + 112 6D 0 0.00055 0.00027 0.00027 0.00000 + 113 6D+1 0.00027 0.00013 0.00013 0.00000 + 114 6D-1 0.00051 0.00025 0.00025 0.00000 + 115 6D+2 0.00043 0.00021 0.00021 0.00000 + 116 6D-2 0.00035 0.00017 0.00017 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.900130 0.632674 0.419373 0.419373 -0.045739 -0.045739 + 2 C 0.632674 4.900130 -0.045739 -0.045739 0.419373 0.419373 + 3 H 0.419373 -0.045739 0.519077 -0.032308 -0.005384 0.004944 + 4 H 0.419373 -0.045739 -0.032308 0.519077 0.004944 -0.005384 + 5 H -0.045739 0.419373 -0.005384 0.004944 0.519077 -0.032308 + 6 H -0.045739 0.419373 0.004944 -0.005384 -0.032308 0.519077 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.280074 0.000000 + 2 C -0.280074 0.000000 + 3 H 0.140037 0.000000 + 4 H 0.140037 0.000000 + 5 H 0.140037 0.000000 + 6 H 0.140037 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 82.8839 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.8636 YY= -12.3958 ZZ= -12.0791 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.4174 YY= 1.0504 ZZ= 1.3671 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.2036 YYYY= -26.7375 ZZZZ= -67.6840 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.4219 XXZZ= -15.4343 YYZZ= -13.0152 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.340560446093D+01 E-N=-2.480809605109D+02 KE= 7.792806563563D+01 + Symmetry AG KE= 3.755972627120D+01 + Symmetry B1G KE= 1.397277886752D-32 + Symmetry B2G KE=-2.474060064996D-20 + Symmetry B3G KE= 2.086195289980D+00 + Symmetry AU KE= 1.977140048849D-21 + Symmetry B1U KE= 3.450840561144D+01 + Symmetry B2U KE= 1.852946111840D+00 + Symmetry B3U KE= 1.920792351165D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (AG)--O -11.229869 16.007047 + 2 (B1U)--O -11.228104 16.026710 + 3 (AG)--O -1.033416 1.495223 + 4 (B1U)--O -0.791061 1.227493 + 5 (B2U)--O -0.640099 0.926473 + 6 (AG)--O -0.589227 1.277593 + 7 (B3G)--O -0.503315 1.043098 + 8 (B3U)--O -0.377864 0.960396 + 9 (B2G)--V 0.152942 0.887587 + 10 (AG)--V 0.159105 0.414705 + 11 (B1U)--V 0.186425 0.460151 + 12 (B2U)--V 0.190759 0.427381 + 13 (B3G)--V 0.241522 0.410931 + 14 (B1U)--V 0.369128 0.524460 + 15 (AG)--V 0.374650 0.591488 + 16 (B2U)--V 0.438248 0.781234 + 17 (B3U)--V 0.445984 0.923982 + 18 (AG)--V 0.486629 0.859258 + 19 (B2G)--V 0.566039 1.364810 + 20 (B1U)--V 0.590030 1.034855 + 21 (B2U)--V 0.593088 1.221931 + 22 (AG)--V 0.636015 1.486371 + 23 (B1U)--V 0.637277 1.460724 + 24 (B1G)--V 0.679073 0.949001 + 25 (B3G)--V 0.694787 1.339372 + 26 (B1U)--V 0.797622 1.909964 + 27 (AU)--V 0.829442 1.058148 + 28 (B3G)--V 0.846996 1.285560 + 29 (B3U)--V 0.874954 1.164762 + 30 (AG)--V 0.987007 1.266773 + 31 (B3G)--V 1.086704 1.309472 + 32 (B2U)--V 1.103895 1.388691 + 33 (B2G)--V 1.180779 1.477211 + 34 (AG)--V 1.211238 1.516498 + 35 (B1G)--V 1.216400 1.368749 + 36 (B3U)--V 1.235178 1.494236 + 37 (B1U)--V 1.295074 1.910896 + 38 (B2U)--V 1.318814 1.728845 + 39 (B2G)--V 1.380598 1.662514 + 40 (B2U)--V 1.472597 2.001984 + 41 (B1U)--V 1.482776 2.404744 + 42 (AG)--V 1.550715 1.920176 + 43 (B3G)--V 1.583303 2.471008 + 44 (AU)--V 1.610241 1.811457 + 45 (B1U)--V 1.611747 1.949984 + 46 (B1U)--V 1.805567 3.321863 + 47 (AG)--V 1.820752 3.160955 + 48 (B3G)--V 1.889928 2.184050 + 49 (AG)--V 2.321018 3.687650 + 50 (B3U)--V 2.365613 5.006797 + 51 (B2G)--V 2.552346 5.028196 + 52 (AG)--V 2.556725 3.647119 + 53 (B2U)--V 2.612396 3.582555 + 54 (B1U)--V 2.639314 4.131126 + 55 (B2U)--V 2.720093 4.521668 + 56 (B3U)--V 2.739479 3.577491 + 57 (B3G)--V 2.896745 3.705926 + 58 (B1G)--V 2.945372 3.673299 + 59 (B3G)--V 3.078708 4.624358 + 60 (B2U)--V 3.093884 3.946146 + 61 (B3U)--V 3.096118 3.739261 + 62 (B1G)--V 3.107683 3.810891 + 63 (AG)--V 3.119017 4.293899 + 64 (AU)--V 3.141557 3.766561 + 65 (AG)--V 3.164225 4.099196 + 66 (B2G)--V 3.199505 3.859353 + 67 (B1U)--V 3.232456 4.509805 + 68 (B2U)--V 3.352542 3.972020 + 69 (B3G)--V 3.405069 4.690485 + 70 (B1U)--V 3.406473 4.652118 + 71 (B2G)--V 3.422065 4.155909 + 72 (B1U)--V 3.487543 4.375581 + 73 (B3U)--V 3.493899 4.075763 + 74 (AU)--V 3.527954 4.125165 + 75 (AG)--V 3.580529 4.422964 + 76 (B1G)--V 3.610045 3.894204 + 77 (B2U)--V 3.723881 4.885085 + 78 (B3G)--V 3.782685 4.440697 + 79 (AU)--V 3.916170 4.535612 + 80 (B1U)--V 3.929939 4.701510 + 81 (AG)--V 3.940136 4.482483 + 82 (B2G)--V 4.014170 4.456667 + 83 (B2U)--V 4.016846 4.381178 + 84 (B3G)--V 4.053857 4.780842 + 85 (B3U)--V 4.132043 4.654533 + 86 (B1G)--V 4.186635 4.649378 + 87 (B3G)--V 4.220365 4.706642 + 88 (AG)--V 4.227088 5.043422 + 89 (B1U)--V 4.280223 4.829504 + 90 (B3U)--V 4.325347 4.775589 + 91 (B2G)--V 4.355643 4.817346 + 92 (B1U)--V 4.389793 4.986346 + 93 (B2U)--V 4.446619 4.856237 + 94 (AU)--V 4.546559 4.976894 + 95 (AG)--V 4.672942 6.697823 + 96 (B1U)--V 4.860083 7.365750 + 97 (B2G)--V 4.875061 5.663547 + 98 (B3U)--V 4.909592 5.396123 + 99 (B3G)--V 4.945994 5.533465 + 100 (AG)--V 5.007656 6.131662 + 101 (B2U)--V 5.103721 6.256169 + 102 (AG)--V 5.208020 7.688623 + 103 (B1G)--V 5.212574 5.895877 + 104 (B3G)--V 5.356407 6.492491 + 105 (B2G)--V 5.379552 5.965804 + 106 (B1U)--V 5.433731 6.085204 + 107 (AU)--V 5.521257 6.111207 + 108 (B2U)--V 5.533578 6.369011 + 109 (AG)--V 5.647135 6.585480 + 110 (B1U)--V 5.760405 6.833730 + 111 (B3G)--V 6.268490 7.210941 + 112 (B2U)--V 6.345525 7.368058 + 113 (B1U)--V 6.391841 8.070964 + 114 (B3G)--V 6.822742 7.637708 + 115 (AG)--V 11.728144 26.709696 + 116 (B1U)--V 14.791571 34.076094 + Total kinetic energy from orbitals= 7.792806563563D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 14:36:27 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C2H4\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.32718886\H,1,1. + 08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0\H,2,1.0 + 8577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3,180.,0\\ + Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0637982\MP2=-78.3991491\MP3 + =-78.4214147\PUHF=-78.0637982\PMP2-0=-78.3991491\MP4SDQ=-78.4235727\CC + SD=-78.4237103\CCSD(T)=-78.4386518\RMSD=3.508e-09\PG=D02H [C2"(C1.C1), + SG(H4)]\\@ + + + THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE + BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND + BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. + POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. + ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, + AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, + THROW AWAY THE COOT AND EAT THE BRICK. + Job cpu time: 0 days 0 hours 14 minutes 8.1 seconds. + File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 14:36:27 2019. diff --git a/G09/Molecules/VTZ/C2H4.xyz b/G09/Molecules/VTZ/C2H4.xyz new file mode 100644 index 0000000..6afa849 --- /dev/null +++ b/G09/Molecules/VTZ/C2H4.xyz @@ -0,0 +1,11 @@ +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/G09/Molecules/VTZ/C2H6.inp b/G09/Molecules/VTZ/C2H6.inp new file mode 100644 index 0000000..1570935 --- /dev/null +++ b/G09/Molecules/VTZ/C2H6.inp @@ -0,0 +1,17 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/G09/Molecules/VTZ/C2H6.out b/G09/Molecules/VTZ/C2H6.out new file mode 100644 index 0000000..37c1b3e --- /dev/null +++ b/G09/Molecules/VTZ/C2H6.out @@ -0,0 +1,12040 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H6.inp + Output=C2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-188876.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 188877. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 14:36:27 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 AA + H 1 AH 2 HAA + H 1 AH 2 HAA 3 120. 0 + H 1 AH 2 HAA 3 -120. 0 + H 2 AH 1 HAA 3 180. 0 + H 2 AH 1 HAA 6 120. 0 + H 2 AH 1 HAA 6 -120. 0 + Variables: + AA 1.53004 + AH 1.09485 + HAA 111.37414 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 12 12 1 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 14:36:27 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.530036 + 3 1 0 1.019544 0.000000 -0.399024 + 4 1 0 -0.509772 -0.882951 -0.399024 + 5 1 0 -0.509772 0.882951 -0.399024 + 6 1 0 -1.019544 0.000000 1.929061 + 7 1 0 0.509772 -0.882951 1.929061 + 8 1 0 0.509772 0.882951 1.929061 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.530036 0.000000 + 3 H 1.094847 2.181913 0.000000 + 4 H 1.094847 2.181913 1.765902 0.000000 + 5 H 1.094847 2.181913 1.765902 1.765902 0.000000 + 6 H 2.181913 1.094847 3.094812 2.541545 2.541545 + 7 H 2.181913 1.094847 2.541545 2.541545 3.094812 + 8 H 2.181913 1.094847 2.541545 3.094812 2.541545 + 6 7 8 + 6 H 0.000000 + 7 H 1.765902 0.000000 + 8 H 1.765902 1.765902 0.000000 + Stoichiometry C2H6 + Framework group D3D[C3(C.C),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.765018 + 2 6 0 0.000000 0.000000 -0.765018 + 3 1 0 0.000000 1.019544 1.164042 + 4 1 0 -0.882951 -0.509772 1.164042 + 5 1 0 0.882951 -0.509772 1.164042 + 6 1 0 0.000000 -1.019544 -1.164042 + 7 1 0 -0.882951 0.509772 -1.164042 + 8 1 0 0.882951 0.509772 -1.164042 + --------------------------------------------------------------------- + Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564 + Leave Link 202 at Tue Mar 26 14:36:27 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.445674818533 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.445674818533 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.445674818533 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.445674818533 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.445674818533 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.445674818533 + 0.7610000000D+00 0.1000000000D+01 + Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.445674818533 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.445674818533 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.445674818533 + 0.9059000000D+00 0.1000000000D+01 + Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.445674818533 + 0.1285000000D+00 0.1000000000D+01 + Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.445674818533 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.445674818533 + 0.3827000000D+00 0.1000000000D+01 + Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.445674818533 + 0.1209000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.445674818533 + 0.1097000000D+01 0.1000000000D+01 + Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.445674818533 + 0.3180000000D+00 0.1000000000D+01 + Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.445674818533 + 0.7610000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 1.926659236075 2.199721355249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 1.926659236075 2.199721355249 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 1.926659236075 2.199721355249 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 1.926659236075 2.199721355249 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 1.926659236075 2.199721355249 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 1.926659236075 2.199721355249 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 27 S 3 bf 75 - 75 -1.668535842877 -0.963329618038 2.199721355249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 28 S 1 bf 76 - 76 -1.668535842877 -0.963329618038 2.199721355249 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 29 S 1 bf 77 - 77 -1.668535842877 -0.963329618038 2.199721355249 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 78 - 80 -1.668535842877 -0.963329618038 2.199721355249 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 31 P 1 bf 81 - 83 -1.668535842877 -0.963329618038 2.199721355249 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 32 D 1 bf 84 - 88 -1.668535842877 -0.963329618038 2.199721355249 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 33 S 3 bf 89 - 89 1.668535842877 -0.963329618038 2.199721355249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 34 S 1 bf 90 - 90 1.668535842877 -0.963329618038 2.199721355249 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 35 S 1 bf 91 - 91 1.668535842877 -0.963329618038 2.199721355249 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 36 P 1 bf 92 - 94 1.668535842877 -0.963329618038 2.199721355249 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 37 P 1 bf 95 - 97 1.668535842877 -0.963329618038 2.199721355249 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 38 D 1 bf 98 - 102 1.668535842877 -0.963329618038 2.199721355249 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 39 S 3 bf 103 - 103 0.000000000000 -1.926659236075 -2.199721355249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 40 S 1 bf 104 - 104 0.000000000000 -1.926659236075 -2.199721355249 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 41 S 1 bf 105 - 105 0.000000000000 -1.926659236075 -2.199721355249 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 42 P 1 bf 106 - 108 0.000000000000 -1.926659236075 -2.199721355249 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 43 P 1 bf 109 - 111 0.000000000000 -1.926659236075 -2.199721355249 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 44 D 1 bf 112 - 116 0.000000000000 -1.926659236075 -2.199721355249 + 0.1057000000D+01 0.1000000000D+01 + Atom H7 Shell 45 S 3 bf 117 - 117 -1.668535842877 0.963329618038 -2.199721355249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H7 Shell 46 S 1 bf 118 - 118 -1.668535842877 0.963329618038 -2.199721355249 + 0.3258000000D+00 0.1000000000D+01 + Atom H7 Shell 47 S 1 bf 119 - 119 -1.668535842877 0.963329618038 -2.199721355249 + 0.1027000000D+00 0.1000000000D+01 + Atom H7 Shell 48 P 1 bf 120 - 122 -1.668535842877 0.963329618038 -2.199721355249 + 0.1407000000D+01 0.1000000000D+01 + Atom H7 Shell 49 P 1 bf 123 - 125 -1.668535842877 0.963329618038 -2.199721355249 + 0.3880000000D+00 0.1000000000D+01 + Atom H7 Shell 50 D 1 bf 126 - 130 -1.668535842877 0.963329618038 -2.199721355249 + 0.1057000000D+01 0.1000000000D+01 + Atom H8 Shell 51 S 3 bf 131 - 131 1.668535842877 0.963329618038 -2.199721355249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H8 Shell 52 S 1 bf 132 - 132 1.668535842877 0.963329618038 -2.199721355249 + 0.3258000000D+00 0.1000000000D+01 + Atom H8 Shell 53 S 1 bf 133 - 133 1.668535842877 0.963329618038 -2.199721355249 + 0.1027000000D+00 0.1000000000D+01 + Atom H8 Shell 54 P 1 bf 134 - 136 1.668535842877 0.963329618038 -2.199721355249 + 0.1407000000D+01 0.1000000000D+01 + Atom H8 Shell 55 P 1 bf 137 - 139 1.668535842877 0.963329618038 -2.199721355249 + 0.3880000000D+00 0.1000000000D+01 + Atom H8 Shell 56 D 1 bf 140 - 144 1.668535842877 0.963329618038 -2.199721355249 + 0.1057000000D+01 0.1000000000D+01 + There are 50 symmetry adapted cartesian basis functions of AG symmetry. + There are 30 symmetry adapted cartesian basis functions of BG symmetry. + There are 30 symmetry adapted cartesian basis functions of AU symmetry. + There are 50 symmetry adapted cartesian basis functions of BU symmetry. + There are 44 symmetry adapted basis functions of AG symmetry. + There are 28 symmetry adapted basis functions of BG symmetry. + There are 28 symmetry adapted basis functions of AU symmetry. + There are 44 symmetry adapted basis functions of BU symmetry. + 144 basis functions, 206 primitive gaussians, 160 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 42.1422241030 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 14:36:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 144 RedAO= T EigKep= 1.11D-03 NBF= 44 28 28 44 + NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 44 28 28 44 + Leave Link 302 at Tue Mar 26 14:36:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 14:36:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -79.5443301726437 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) + (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U) (A2G) + (EG) (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (A2U) + (EU) (EU) (A1G) (EU) (EU) (EU) (EU) (EG) (EG) + (A2U) (A1G) (EG) (EG) (EG) (EG) (A1G) (EU) (EU) + (A2U) (A1G) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U) + (EG) (EG) (A2G) (EU) (EU) (A2U) (EG) (EG) (EU) + (EU) (EU) (EU) (EG) (EG) (A1U) (A2G) (EG) (EG) + (A1G) (EU) (EU) (A2U) (EU) (EU) (A1G) (EU) (EU) + (EG) (EG) (A2U) (EG) (EG) (A2U) (A1G) (EG) (EG) + (EU) (EU) (A1U) (A2G) (A2U) (A1G) (EU) (EU) (EG) + (EG) (A1G) (EU) (EU) (A1U) (A2U) (EG) (EG) (A1G) + (EG) (EG) (A2U) (A2G) (A1G) (EU) (EU) (EG) (EG) + (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Tue Mar 26 14:36:29 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + IVT= 98546 IEndB= 98546 NGot= 33554432 MDV= 33498287 + LenX= 33498287 LenY= 33472246 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + E= -79.0583791581033 + DIIS: error= 4.83D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -79.0583791581033 IErMin= 1 ErrMin= 4.83D-02 + ErrMax= 4.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-01 BMatP= 2.71D-01 + IDIUse=3 WtCom= 5.17D-01 WtEn= 4.83D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.561 Goal= None Shift= 0.000 + GapD= 0.561 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.31D-03 MaxDP=5.31D-02 OVMax= 1.43D-01 + + Cycle 2 Pass 0 IDiag 1: + RMSU= 2.29D-03 CP: 9.74D-01 + E= -79.2210482301372 Delta-E= -0.162669072034 Rises=F Damp=F + DIIS: error= 2.75D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -79.2210482301372 IErMin= 2 ErrMin= 2.75D-02 + ErrMax= 2.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-02 BMatP= 2.71D-01 + IDIUse=3 WtCom= 7.25D-01 WtEn= 2.75D-01 + Coeff-Com: 0.234D+00 0.766D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.170D+00 0.830D+00 + Gap= 0.643 Goal= None Shift= 0.000 + RMSDP=8.83D-04 MaxDP=2.44D-02 DE=-1.63D-01 OVMax= 6.64D-02 + + Cycle 3 Pass 0 IDiag 1: + RMSU= 4.36D-04 CP: 9.92D-01 6.77D-01 + E= -79.2573374095225 Delta-E= -0.036289179385 Rises=F Damp=F + DIIS: error= 5.23D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -79.2573374095225 IErMin= 3 ErrMin= 5.23D-03 + ErrMax= 5.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 4.07D-02 + IDIUse=3 WtCom= 9.48D-01 WtEn= 5.23D-02 + Coeff-Com: -0.281D-01 0.139D+00 0.889D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.266D-01 0.131D+00 0.895D+00 + Gap= 0.626 Goal= None Shift= 0.000 + RMSDP=1.70D-04 MaxDP=3.34D-03 DE=-3.63D-02 OVMax= 1.28D-02 + + Cycle 4 Pass 0 IDiag 1: + RMSU= 9.04D-05 CP: 9.89D-01 7.38D-01 9.51D-01 + E= -79.2595057108319 Delta-E= -0.002168301309 Rises=F Damp=F + DIIS: error= 7.12D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -79.2595057108319 IErMin= 4 ErrMin= 7.12D-04 + ErrMax= 7.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 2.11D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03 + Coeff-Com: 0.175D-02-0.344D-01-0.127D+00 0.116D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.173D-02-0.342D-01-0.126D+00 0.116D+01 + Gap= 0.626 Goal= None Shift= 0.000 + RMSDP=4.24D-05 MaxDP=6.99D-04 DE=-2.17D-03 OVMax= 3.40D-03 + + Cycle 5 Pass 0 IDiag 1: + RMSU= 1.90D-05 CP: 9.89D-01 7.38D-01 9.94D-01 1.36D+00 + E= -79.2595511509599 Delta-E= -0.000045440128 Rises=F Damp=F + DIIS: error= 1.79D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -79.2595511509599 IErMin= 5 ErrMin= 1.79D-04 + ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.97D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 + Coeff-Com: 0.134D-02-0.498D-02-0.354D-01-0.161D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.134D-02-0.497D-02-0.354D-01-0.161D+00 0.120D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.49D-05 MaxDP=2.17D-04 DE=-4.54D-05 OVMax= 9.58D-04 + + Cycle 6 Pass 0 IDiag 1: + RMSU= 3.06D-06 CP: 9.90D-01 7.38D-01 1.01D+00 1.49D+00 1.32D+00 + E= -79.2595540691700 Delta-E= -0.000002918210 Rises=F Damp=F + DIIS: error= 9.23D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -79.2595540691700 IErMin= 6 ErrMin= 9.23D-06 + ErrMax= 9.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-09 BMatP= 1.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-03 0.891D-03 0.628D-02 0.894D-02-0.172D+00 0.116D+01 + Coeff: -0.162D-03 0.891D-03 0.628D-02 0.894D-02-0.172D+00 0.116D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=2.39D-05 DE=-2.92D-06 OVMax= 7.51D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -79.2595545396052 Delta-E= -0.000000470435 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -79.2595545396052 IErMin= 1 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=2.39D-05 DE=-4.70D-07 OVMax= 4.26D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.74D-07 CP: 1.00D+00 + E= -79.2595545398204 Delta-E= -0.000000000215 Rises=F Damp=F + DIIS: error= 3.41D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -79.2595545398204 IErMin= 2 ErrMin= 3.41D-07 + ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-12 BMatP= 1.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.171D+00 0.117D+01 + Coeff: -0.171D+00 0.117D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=7.75D-08 MaxDP=1.07D-06 DE=-2.15D-10 OVMax= 1.48D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.04D-08 CP: 1.00D+00 1.27D+00 + E= -79.2595545398446 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 8.79D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -79.2595545398446 IErMin= 3 ErrMin= 8.79D-08 + ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-13 BMatP= 9.63D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.365D-01 0.418D-01 0.995D+00 + Coeff: -0.365D-01 0.418D-01 0.995D+00 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.44D-08 MaxDP=2.20D-07 DE=-2.42D-11 OVMax= 4.70D-07 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.56D-09 CP: 1.00D+00 1.32D+00 1.18D+00 + E= -79.2595545398456 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 4.21D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -79.2595545398456 IErMin= 4 ErrMin= 4.21D-08 + ErrMax= 4.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-14 BMatP= 6.17D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.882D-02-0.104D+00 0.169D+00 0.927D+00 + Coeff: 0.882D-02-0.104D+00 0.169D+00 0.927D+00 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=3.45D-09 MaxDP=4.86D-08 DE=-9.66D-13 OVMax= 1.52D-07 + + SCF Done: E(ROHF) = -79.2595545398 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.912027987903D+01 PE=-2.680178593768D+02 EE= 6.749580085491D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 14:36:35 2019, MaxMem= 33554432 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.01D-04 + Largest core mixing into a valence orbital is 3.30D-05 + Largest valence mixing into a core orbital is 2.01D-04 + Largest core mixing into a valence orbital is 3.30D-05 + Range of M.O.s used for correlation: 3 144 + NBasis= 144 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 142 NOA= 7 NOB= 7 NVA= 135 NVB= 135 + + **** Warning!!: The largest alpha MO coefficient is 0.10168385D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10168385D+02 + + Singles contribution to E2= -0.2880938809D-14 + Leave Link 801 at Tue Mar 26 14:36:36 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 32801836 + LASXX= 2420538 LTotXX= 2420538 LenRXX= 4901954 + LTotAB= 2481416 MaxLAS= 4795056 LenRXY= 0 + NonZer= 7322492 LenScr= 11534336 LnRSAI= 4795056 + LnScr1= 7667712 LExtra= 0 Total= 28899058 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 32801836 + LASXX= 2420538 LTotXX= 2420538 LenRXX= 4663287 + LTotAB= 2242749 MaxLAS= 4795056 LenRXY= 0 + NonZer= 7083825 LenScr= 11206656 LnRSAI= 4795056 + LnScr1= 7667712 LExtra= 0 Total= 28332711 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1249659827D-01 E2= -0.3711097213D-01 + alpha-beta T2 = 0.8959524681D-01 E2= -0.2959399124D+00 + beta-beta T2 = 0.1249659827D-01 E2= -0.3711097213D-01 + ANorm= 0.1055740708D+01 + E2 = -0.3701618567D+00 EUMP2 = -0.79629716396537D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79259554540D+02 E(PMP2)= -0.79629716397D+02 + Leave Link 804 at Tue Mar 26 14:36:43 2019, MaxMem= 33554432 cpu: 5.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Would need an additional 34646781 words for in-memory AO integral storage. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T ISym2E=-1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + MP4(R+Q)= 0.36853456D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.2113134D-02 conv= 1.00D-05. + RLE energy= -0.3623139873 + E3= -0.28835599D-01 EROMP3= -0.79658551995D+02 + E4(SDQ)= -0.24146241D-02 ROMP4(SDQ)= -0.79660966619D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.36214400 E(Corr)= -79.621698539 + NORM(A)= 0.10530580D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.3018063D-01 conv= 1.00D-05. + RLE energy= -0.3677701095 + DE(Corr)= -0.39040540 E(CORR)= -79.649959940 Delta=-2.83D-02 + NORM(A)= 0.10548400D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 3.6850101D-01 conv= 1.00D-05. + RLE energy= -0.3867948880 + DE(Corr)= -0.39201591 E(CORR)= -79.651570450 Delta=-1.61D-03 + NORM(A)= 0.10621708D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.7078248D-01 conv= 1.00D-05. + RLE energy= -0.4012790899 + DE(Corr)= -0.39701651 E(CORR)= -79.656571052 Delta=-5.00D-03 + NORM(A)= 0.10691378D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 8.0418519D-03 conv= 1.00D-05. + RLE energy= -0.4023104291 + DE(Corr)= -0.40130924 E(CORR)= -79.660863780 Delta=-4.29D-03 + NORM(A)= 0.10696997D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.0804601D-02 conv= 1.00D-05. + RLE energy= -0.4013299994 + DE(Corr)= -0.40160126 E(CORR)= -79.661155800 Delta=-2.92D-04 + NORM(A)= 0.10692159D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 5.2194792D-04 conv= 1.00D-05. + RLE energy= -0.4013328780 + DE(Corr)= -0.40133124 E(CORR)= -79.660885780 Delta= 2.70D-04 + NORM(A)= 0.10692181D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.5129944D-04 conv= 1.00D-05. + RLE energy= -0.4013329757 + DE(Corr)= -0.40133356 E(CORR)= -79.660888097 Delta=-2.32D-06 + NORM(A)= 0.10692172D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.2048036D-05 conv= 1.00D-05. + RLE energy= -0.4013327415 + DE(Corr)= -0.40133271 E(CORR)= -79.660887252 Delta= 8.45D-07 + NORM(A)= 0.10692171D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 9.3095348D-06 conv= 1.00D-05. + RLE energy= -0.4013327446 + DE(Corr)= -0.40133273 E(CORR)= -79.660887271 Delta=-1.91D-08 + NORM(A)= 0.10692171D+01 + CI/CC converged in 10 iterations to DelEn=-1.91D-08 Conv= 1.00D-07 ErrA1= 9.31D-06 Conv= 1.00D-05 + Largest amplitude= 3.18D-02 + Time for triples= 774.40 seconds. + T4(CCSD)= -0.13857007D-01 + T5(CCSD)= 0.34120199D-03 + CCSD(T)= -0.79674403076D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 16:50:25 2019, MaxMem= 33554432 cpu: 843.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) + (EG) (EU) (EU) (EU) (EU) (A1G) (A2U) (A2U) (EG) + (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U) (A2G) + (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (A2U) + (EU) (EU) (A1G) (EU) (EU) (EU) (EU) (EG) (EG) + (A2U) (EG) (EG) (A1G) (EG) (EG) (A1G) (EU) (EU) + (A2U) (A1G) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) + (A2G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (EU) + (EU) (EU) (EU) (EG) (EG) (A1U) (A2G) (EG) (EG) + (A1G) (EU) (EU) (A2U) (EU) (EU) (EU) (EU) (EG) + (EG) (A2U) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2U) + (A1U) (EU) (EU) (A2G) (A2U) (EU) (EU) (A1G) (EG) + (EG) (A1G) (EU) (EU) (A1U) (EG) (EG) (A2U) (A1G) + (EG) (EG) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1G) + (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -11.21344 -11.21284 -1.01575 -0.84058 -0.59468 + Alpha occ. eigenvalues -- -0.59468 -0.50959 -0.48571 -0.48571 + Alpha virt. eigenvalues -- 0.14100 0.18150 0.20891 0.20891 0.23680 + Alpha virt. eigenvalues -- 0.23680 0.34055 0.38434 0.40313 0.40313 + Alpha virt. eigenvalues -- 0.41190 0.41190 0.60183 0.60183 0.62450 + Alpha virt. eigenvalues -- 0.64752 0.67063 0.67761 0.67761 0.72403 + Alpha virt. eigenvalues -- 0.72403 0.80857 0.82405 0.96165 0.96165 + Alpha virt. eigenvalues -- 1.04750 1.11703 1.14341 1.14341 1.23814 + Alpha virt. eigenvalues -- 1.25868 1.25868 1.28992 1.28992 1.29692 + Alpha virt. eigenvalues -- 1.36242 1.36434 1.36434 1.45187 1.49848 + Alpha virt. eigenvalues -- 1.49848 1.58543 1.58543 1.60112 1.60112 + Alpha virt. eigenvalues -- 1.76933 1.76951 1.76951 1.83535 2.46743 + Alpha virt. eigenvalues -- 2.46743 2.57785 2.62471 2.62471 2.67951 + Alpha virt. eigenvalues -- 2.70559 2.86140 2.86140 2.89837 3.06600 + Alpha virt. eigenvalues -- 3.06600 3.08278 3.08306 3.17380 3.18909 + Alpha virt. eigenvalues -- 3.18909 3.24217 3.24217 3.30297 3.37734 + Alpha virt. eigenvalues -- 3.37734 3.40024 3.40024 3.43718 3.43718 + Alpha virt. eigenvalues -- 3.56822 3.56822 3.62421 3.65417 3.74764 + Alpha virt. eigenvalues -- 3.74764 3.77235 3.78538 3.78538 3.88069 + Alpha virt. eigenvalues -- 3.88261 3.88261 4.05470 4.05470 4.10280 + Alpha virt. eigenvalues -- 4.10280 4.12771 4.13463 4.22727 4.22727 + Alpha virt. eigenvalues -- 4.31992 4.33595 4.33595 4.38695 4.38938 + Alpha virt. eigenvalues -- 4.42304 4.42304 4.45428 4.58589 4.62191 + Alpha virt. eigenvalues -- 4.62191 4.66077 4.67613 4.67613 4.86612 + Alpha virt. eigenvalues -- 5.14891 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H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.260982 0.000000 + 2 C -0.260982 0.000000 + 3 H 0.086994 0.000000 + 4 H 0.086994 0.000000 + 5 H 0.086994 0.000000 + 6 H 0.086994 0.000000 + 7 H 0.086994 0.000000 + 8 H 0.086994 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 110.3166 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9804 YY= -14.9804 ZZ= -15.6793 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.2330 YY= 0.2330 ZZ= -0.4659 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -29.8894 YYYY= -29.8894 ZZZZ= -96.0413 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4015 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.9631 XXZZ= -19.9357 YYZZ= -19.9357 + XXYZ= -1.4015 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.214222410300D+01 E-N=-2.680178609895D+02 KE= 7.912027987903D+01 + Symmetry AG KE= 3.900007816856D+01 + Symmetry BG KE= 2.054123162615D+00 + Symmetry AU KE= 1.783091254723D+00 + Symmetry BU KE= 3.628298729313D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.213436 16.014181 + 2 (A2U)--O -11.212840 16.021852 + 3 (A1G)--O -1.015752 1.259592 + 4 (A2U)--O -0.840584 1.228096 + 5 (EU)--O -0.594682 0.891546 + 6 (EU)--O -0.594682 0.891546 + 7 (A1G)--O -0.509589 1.199205 + 8 (EG)--O -0.485712 1.027062 + 9 (EG)--O -0.485712 1.027062 + 10 (A1G)--V 0.140996 0.388677 + 11 (A2U)--V 0.181496 0.455491 + 12 (EU)--V 0.208907 0.424747 + 13 (EU)--V 0.208907 0.424747 + 14 (EG)--V 0.236795 0.424842 + 15 (EG)--V 0.236795 0.424842 + 16 (A2U)--V 0.340549 0.653260 + 17 (A1G)--V 0.384339 0.629316 + 18 (EG)--V 0.403134 0.591650 + 19 (EG)--V 0.403134 0.591650 + 20 (EU)--V 0.411901 0.697178 + 21 (EU)--V 0.411901 0.697178 + 22 (EU)--V 0.601827 1.239650 + 23 (EU)--V 0.601827 1.239650 + 24 (A1G)--V 0.624504 1.474975 + 25 (A2U)--V 0.647525 2.059413 + 26 (A2U)--V 0.670631 1.546628 + 27 (EG)--V 0.677611 1.481409 + 28 (EG)--V 0.677611 1.481409 + 29 (EU)--V 0.724030 1.023688 + 30 (EU)--V 0.724030 1.023688 + 31 (A1G)--V 0.808572 1.194063 + 32 (A2U)--V 0.824051 1.038332 + 33 (EG)--V 0.961654 1.190489 + 34 (EG)--V 0.961654 1.190489 + 35 (A1U)--V 1.047505 1.197436 + 36 (A2G)--V 1.117032 1.270181 + 37 (EG)--V 1.143410 1.473040 + 38 (EG)--V 1.143410 1.473040 + 39 (A1G)--V 1.238137 1.613980 + 40 (EU)--V 1.258677 1.745496 + 41 (EU)--V 1.258677 1.745496 + 42 (EG)--V 1.289921 1.623394 + 43 (EG)--V 1.289921 1.623394 + 44 (A2U)--V 1.296923 1.712595 + 45 (A2U)--V 1.362419 2.200282 + 46 (EU)--V 1.364337 1.558984 + 47 (EU)--V 1.364337 1.558984 + 48 (A1G)--V 1.451873 1.711457 + 49 (EU)--V 1.498478 2.058692 + 50 (EU)--V 1.498478 2.058692 + 51 (EU)--V 1.585435 1.960782 + 52 (EU)--V 1.585435 1.960782 + 53 (EG)--V 1.601116 2.163928 + 54 (EG)--V 1.601116 2.163928 + 55 (A2U)--V 1.769331 3.089195 + 56 (EG)--V 1.769508 2.032358 + 57 (EG)--V 1.769508 2.032358 + 58 (A1G)--V 1.835348 3.269152 + 59 (EG)--V 2.467433 3.396844 + 60 (EG)--V 2.467433 3.396844 + 61 (A1G)--V 2.577847 4.511155 + 62 (EU)--V 2.624710 3.408463 + 63 (EU)--V 2.624710 3.408463 + 64 (A2U)--V 2.679506 3.781406 + 65 (A1G)--V 2.705594 3.735519 + 66 (EU)--V 2.861404 4.377522 + 67 (EU)--V 2.861404 4.377522 + 68 (A1G)--V 2.898366 4.293344 + 69 (EG)--V 3.066000 4.527686 + 70 (EG)--V 3.066000 4.527686 + 71 (A2U)--V 3.082775 4.833132 + 72 (A1U)--V 3.083065 3.562161 + 73 (A2G)--V 3.173795 3.659461 + 74 (EG)--V 3.189091 4.102674 + 75 (EG)--V 3.189091 4.102674 + 76 (EU)--V 3.242166 3.922883 + 77 (EU)--V 3.242166 3.922883 + 78 (A2U)--V 3.302965 3.970435 + 79 (EG)--V 3.377337 4.282164 + 80 (EG)--V 3.377337 4.282164 + 81 (EU)--V 3.400242 4.436973 + 82 (EU)--V 3.400242 4.436973 + 83 (EU)--V 3.437175 4.632408 + 84 (EU)--V 3.437175 4.632408 + 85 (EG)--V 3.568216 4.419903 + 86 (EG)--V 3.568216 4.419903 + 87 (A1U)--V 3.624208 3.961468 + 88 (A2G)--V 3.654173 3.975949 + 89 (EG)--V 3.747643 4.532046 + 90 (EG)--V 3.747643 4.532046 + 91 (A1G)--V 3.772354 4.546171 + 92 (EU)--V 3.785381 4.540368 + 93 (EU)--V 3.785381 4.540368 + 94 (A2U)--V 3.880686 4.890534 + 95 (EU)--V 3.882608 4.366972 + 96 (EU)--V 3.882608 4.366972 + 97 (EU)--V 4.054698 4.555161 + 98 (EU)--V 4.054698 4.555161 + 99 (EG)--V 4.102799 4.750832 + 100 (EG)--V 4.102799 4.750832 + 101 (A2U)--V 4.127705 4.592701 + 102 (A1G)--V 4.134625 5.461030 + 103 (EG)--V 4.227273 4.593055 + 104 (EG)--V 4.227273 4.593055 + 105 (A1G)--V 4.319923 4.747728 + 106 (EG)--V 4.335947 4.866790 + 107 (EG)--V 4.335947 4.866790 + 108 (A2U)--V 4.386951 6.574113 + 109 (A1U)--V 4.389377 4.741364 + 110 (EU)--V 4.423042 4.858506 + 111 (EU)--V 4.423042 4.858506 + 112 (A2G)--V 4.454283 4.802816 + 113 (A2U)--V 4.585889 5.255049 + 114 (EU)--V 4.621915 5.047992 + 115 (EU)--V 4.621915 5.047992 + 116 (A1G)--V 4.660769 5.443868 + 117 (EG)--V 4.676125 5.274665 + 118 (EG)--V 4.676125 5.274665 + 119 (A1G)--V 4.866118 6.343111 + 120 (EU)--V 5.148908 5.994456 + 121 (EU)--V 5.148908 5.994456 + 122 (A1U)--V 5.152167 5.612812 + 123 (EG)--V 5.173345 5.989957 + 124 (EG)--V 5.173345 5.989957 + 125 (A2U)--V 5.202341 6.413707 + 126 (A1G)--V 5.204515 6.802924 + 127 (EG)--V 5.323604 5.957747 + 128 (EG)--V 5.323604 5.957747 + 129 (A2U)--V 5.633620 6.430264 + 130 (A2G)--V 5.665015 6.174918 + 131 (EG)--V 5.687963 6.241929 + 132 (EG)--V 5.687963 6.241929 + 133 (EU)--V 5.690961 6.334049 + 134 (EU)--V 5.690961 6.334049 + 135 (A1G)--V 5.698664 6.707404 + 136 (EU)--V 5.799914 6.622436 + 137 (EU)--V 5.799914 6.622436 + 138 (A2U)--V 5.808290 7.345032 + 139 (EG)--V 6.273439 7.368627 + 140 (EG)--V 6.273439 7.368627 + 141 (EU)--V 6.296481 7.391722 + 142 (EU)--V 6.296481 7.391722 + 143 (A1G)--V 13.744560 31.354995 + 144 (A2U)--V 13.845963 32.013015 + Total kinetic energy from orbitals= 7.912027987903D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 16:50:26 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C2H6\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.53003633\H,1,1. + 09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H,1,1.094 + 84731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,180.,0\H, + 2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.3741399,6,-12 + 0.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2595545\MP2=-79.6297 + 164\MP3=-79.658552\PUHF=-79.2595545\PMP2-0=-79.6297164\MP4SDQ=-79.6609 + 666\CCSD=-79.6608873\CCSD(T)=-79.6744031\RMSD=3.454e-09\PG=D03D [C3(C1 + .C1),3SGD(H2)]\\@ + + + A people that values its privileges above its principles soon loses both. + -- Dwight D. Eisenhower + Job cpu time: 0 days 0 hours 14 minutes 16.1 seconds. + File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 16:50:26 2019. diff --git a/G09/Molecules/VTZ/C2H6.xyz b/G09/Molecules/VTZ/C2H6.xyz new file mode 100644 index 0000000..b89f27b --- /dev/null +++ b/G09/Molecules/VTZ/C2H6.xyz @@ -0,0 +1,13 @@ +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/G09/Molecules/VTZ/CH.inp b/G09/Molecules/VTZ/CH.inp new file mode 100644 index 0000000..8ea27e6 --- /dev/null +++ b/G09/Molecules/VTZ/CH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/G09/Molecules/VTZ/CH.out b/G09/Molecules/VTZ/CH.out new file mode 100644 index 0000000..6e51eee --- /dev/null +++ b/G09/Molecules/VTZ/CH.out @@ -0,0 +1,1892 @@ + Entering Gaussian System, Link 0=g09 + Input=CH.inp + Output=CH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189544.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189545. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 16:50:26 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 RCH + Variables: + RCH 1.13063 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 1 + AtmWgt= 12.0000000 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 16:50:26 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.130626 + --------------------------------------------------------------------- + Stoichiometry CH(2) + Framework group C*V[C*(HC)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.161518 + 2 1 0 0.000000 0.000000 -0.969108 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703 + Leave Link 202 at Tue Mar 26 16:50:26 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 34 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.305224793630 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.305224793630 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.305224793630 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.305224793630 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.305224793630 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.305224793630 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.305224793630 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.305224793630 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.305224793630 + 0.7610000000D+00 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.831348761781 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.831348761781 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.831348761781 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.831348761781 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.831348761781 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.831348761781 + 0.1057000000D+01 0.1000000000D+01 + There are 24 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 44 basis functions, 69 primitive gaussians, 50 cartesian basis functions + 4 alpha electrons 3 beta electrons + nuclear repulsion energy 2.8082347012 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 16:50:27 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 44 RedAO= T EigKep= 5.87D-03 NBF= 20 4 10 10 + NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 + Leave Link 302 at Tue Mar 26 16:50:27 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 16:50:27 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.2224309857338 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) + Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) + Leave Link 401 at Tue Mar 26 16:50:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2475875. + IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 + LenX= 33266649 LenY= 33263708 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.2656688797774 + DIIS: error= 3.67D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.2656688797774 IErMin= 1 ErrMin= 3.67D-02 + ErrMax= 3.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-02 BMatP= 4.28D-02 + IDIUse=3 WtCom= 6.33D-01 WtEn= 3.67D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.166 Goal= None Shift= 0.000 + GapD= 0.166 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.88D-03 MaxDP=3.32D-02 OVMax= 3.00D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.2708182216342 Delta-E= -0.005149341857 Rises=F Damp=T + DIIS: error= 1.98D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.2708182216342 IErMin= 2 ErrMin= 1.98D-02 + ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-02 BMatP= 4.28D-02 + IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01 + Coeff-Com: -0.110D+01 0.210D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.883D+00 0.188D+01 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=1.07D-03 MaxDP=1.87D-02 DE=-5.15D-03 OVMax= 1.07D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.2766114772085 Delta-E= -0.005793255574 Rises=F Damp=F + DIIS: error= 1.28D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.2766114772085 IErMin= 3 ErrMin= 1.28D-03 + ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-05 BMatP= 1.20D-02 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 + Coeff-Com: -0.225D+00 0.401D+00 0.823D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.222D+00 0.396D+00 0.826D+00 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=1.61D-04 MaxDP=5.73D-03 DE=-5.79D-03 OVMax= 4.88D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -38.2766677165950 Delta-E= -0.000056239387 Rises=F Damp=F + DIIS: error= 3.81D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.2766677165950 IErMin= 4 ErrMin= 3.81D-04 + ErrMax= 3.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 5.37D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03 + Coeff-Com: 0.375D-01-0.660D-01-0.384D+00 0.141D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.374D-01-0.658D-01-0.382D+00 0.141D+01 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=7.53D-05 MaxDP=2.03D-03 DE=-5.62D-05 OVMax= 2.06D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.2766756619819 Delta-E= -0.000007945387 Rises=F Damp=F + DIIS: error= 9.57D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.2766756619819 IErMin= 5 ErrMin= 9.57D-05 + ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 3.87D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.198D-01-0.381D-01 0.984D-01-0.317D+00 0.124D+01 + Coeff: 0.198D-01-0.381D-01 0.984D-01-0.317D+00 0.124D+01 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=1.43D-05 MaxDP=2.75D-04 DE=-7.95D-06 OVMax= 4.08D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -38.2766759337421 Delta-E= -0.000000271760 Rises=F Damp=F + DIIS: error= 3.16D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.2766759337421 IErMin= 6 ErrMin= 3.16D-05 + ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 2.16D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.199D-02-0.432D-02 0.523D-01-0.133D+00 0.140D+00 0.943D+00 + Coeff: 0.199D-02-0.432D-02 0.523D-01-0.133D+00 0.140D+00 0.943D+00 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=3.81D-06 MaxDP=1.27D-04 DE=-2.72D-07 OVMax= 9.82D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -38.2766759524137 Delta-E= -0.000000018672 Rises=F Damp=F + DIIS: error= 3.81D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.2766759524137 IErMin= 7 ErrMin= 3.81D-06 + ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 2.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.201D-03-0.294D-03-0.931D-02 0.266D-01-0.408D-01-0.222D+00 + Coeff-Com: 0.125D+01 + Coeff: 0.201D-03-0.294D-03-0.931D-02 0.266D-01-0.408D-01-0.222D+00 + Coeff: 0.125D+01 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=8.24D-07 MaxDP=1.10D-05 DE=-1.87D-08 OVMax= 1.77D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -38.2766759531329 Delta-E= -0.000000000719 Rises=F Damp=F + DIIS: error= 5.78D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.2766759531329 IErMin= 8 ErrMin= 5.78D-07 + ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 5.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.956D-04 0.173D-03 0.936D-03-0.277D-02 0.421D-02 0.280D-01 + Coeff-Com: -0.290D+00 0.126D+01 + Coeff: -0.956D-04 0.173D-03 0.936D-03-0.277D-02 0.421D-02 0.280D-01 + Coeff: -0.290D+00 0.126D+01 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=1.54D-07 MaxDP=2.08D-06 DE=-7.19D-10 OVMax= 3.05D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -38.2766759531470 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 1.54D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.2766759531470 IErMin= 9 ErrMin= 1.54D-07 + ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-13 BMatP= 5.72D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-05 0.801D-05 0.140D-04-0.941D-04-0.205D-03 0.551D-02 + Coeff-Com: 0.477D-02-0.138D+00 0.113D+01 + Coeff: -0.431D-05 0.801D-05 0.140D-04-0.941D-04-0.205D-03 0.551D-02 + Coeff: 0.477D-02-0.138D+00 0.113D+01 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=1.62D-08 MaxDP=6.44D-07 DE=-1.40D-11 OVMax= 4.56D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -38.2766759531473 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.15D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -38.2766759531473 IErMin=10 ErrMin= 8.15D-09 + ErrMax= 8.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-15 BMatP= 4.73D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.616D-06 0.135D-05-0.239D-04 0.742D-04-0.137D-03-0.908D-03 + Coeff-Com: 0.325D-02 0.262D-02-0.139D+00 0.113D+01 + Coeff: -0.616D-06 0.135D-05-0.239D-04 0.742D-04-0.137D-03-0.908D-03 + Coeff: 0.325D-02 0.262D-02-0.139D+00 0.113D+01 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=9.72D-10 MaxDP=2.57D-08 DE=-2.98D-13 OVMax= 2.48D-08 + + SCF Done: E(ROHF) = -38.2766759531 A.U. after 10 cycles + NFock= 10 Conv=0.97D-09 -V/T= 2.0010 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.824034401371D+01 PE=-9.480783921669D+01 EE= 1.548258454862D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 16:50:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.23D-04 + Largest core mixing into a valence orbital is 3.59D-05 + Largest valence mixing into a core orbital is 2.58D-04 + Largest core mixing into a valence orbital is 5.46D-05 + Range of M.O.s used for correlation: 2 44 + NBasis= 44 NAE= 4 NBE= 3 NFC= 1 NFV= 0 + NROrb= 43 NOA= 3 NOB= 2 NVA= 40 NVB= 41 + Singles contribution to E2= -0.2835518419D-02 + Leave Link 801 at Tue Mar 26 16:50:30 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 3 LenV= 33299497 + LASXX= 28832 LTotXX= 28832 LenRXX= 28832 + LTotAB= 31768 MaxLAS= 164475 LenRXY= 164475 + NonZer= 178020 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 914203 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33299497 + LASXX= 19919 LTotXX= 19919 LenRXX= 109650 + LTotAB= 18975 MaxLAS= 109650 LenRXY= 18975 + NonZer= 118680 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 849521 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4163675977D-02 E2= -0.1188601957D-01 + alpha-beta T2 = 0.3149311343D-01 E2= -0.8836170000D-01 + beta-beta T2 = 0.1082375624D-02 E2= -0.3025497933D-02 + ANorm= 0.1019023076D+01 + E2 = -0.1061087359D+00 EUMP2 = -0.38382784689075D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.38276675953D+02 E(PMP2)= -0.38382784689D+02 + Leave Link 804 at Tue Mar 26 16:50:30 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + MP4(R+Q)= 0.20878026D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6473489D-02 conv= 1.00D-05. + RLE energy= -0.1038479000 + E3= -0.18588403D-01 EROMP3= -0.38401373092D+02 + E4(SDQ)= -0.36065790D-02 ROMP4(SDQ)= -0.38404979671D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10379668 E(Corr)= -38.380472632 + NORM(A)= 0.10180242D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.3566330D-01 conv= 1.00D-05. + RLE energy= -0.1058380495 + DE(Corr)= -0.12194128 E(CORR)= -38.398617236 Delta=-1.81D-02 + NORM(A)= 0.10189022D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.2624551D-01 conv= 1.00D-05. + RLE energy= -0.1161004444 + DE(Corr)= -0.12247652 E(CORR)= -38.399152474 Delta=-5.35D-04 + NORM(A)= 0.10245530D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 7.4952974D-02 conv= 1.00D-05. + RLE energy= -0.1308710155 + DE(Corr)= -0.12562129 E(CORR)= -38.402297246 Delta=-3.14D-03 + NORM(A)= 0.10361064D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.7632348D-03 conv= 1.00D-05. + RLE energy= -0.1292393762 + DE(Corr)= -0.13039773 E(CORR)= -38.407073684 Delta=-4.78D-03 + NORM(A)= 0.10349441D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.7590833D-03 conv= 1.00D-05. + RLE energy= -0.1302721022 + DE(Corr)= -0.12991681 E(CORR)= -38.406592760 Delta= 4.81D-04 + NORM(A)= 0.10359941D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 9.6776026D-04 conv= 1.00D-05. + RLE energy= -0.1302535306 + DE(Corr)= -0.13025951 E(CORR)= -38.406935464 Delta=-3.43D-04 + NORM(A)= 0.10359862D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 2.9922385D-04 conv= 1.00D-05. + RLE energy= -0.1302481470 + DE(Corr)= -0.13024962 E(CORR)= -38.406925574 Delta= 9.89D-06 + NORM(A)= 0.10359842D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 9.1055109D-05 conv= 1.00D-05. + RLE energy= -0.1302486009 + DE(Corr)= -0.13024818 E(CORR)= -38.406924130 Delta= 1.44D-06 + NORM(A)= 0.10359867D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 2.9142614D-05 conv= 1.00D-05. + RLE energy= -0.1302489813 + DE(Corr)= -0.13024855 E(CORR)= -38.406924503 Delta=-3.73D-07 + NORM(A)= 0.10359878D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.4833083D-06 conv= 1.00D-05. + RLE energy= -0.1302490129 + DE(Corr)= -0.13024897 E(CORR)= -38.406924920 Delta=-4.17D-07 + NORM(A)= 0.10359879D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 2.3577325D-06 conv= 1.00D-05. + RLE energy= -0.1302489625 + DE(Corr)= -0.13024898 E(CORR)= -38.406924933 Delta=-1.35D-08 + NORM(A)= 0.10359879D+01 + CI/CC converged in 12 iterations to DelEn=-1.35D-08 Conv= 1.00D-07 ErrA1= 2.36D-06 Conv= 1.00D-05 + Largest amplitude= 9.04D-02 + Time for triples= 6.94 seconds. + T4(CCSD)= -0.33988464D-02 + T5(CCSD)= 0.15750133D-04 + CCSD(T)= -0.38410308029D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 16:53:01 2019, MaxMem= 33554432 cpu: 9.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (?A) + Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (?B) (?B) (?B) (?B) (?C) (?C) (?C) + (PI) (PI) (?D) (?D) (?D) (PI) (PI) (SG) (PI) (PI) + (SG) (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.32539 -0.86988 -0.47338 -0.41408 + Alpha virt. eigenvalues -- 0.03709 0.16417 0.40846 0.42999 0.49220 + Alpha virt. eigenvalues -- 0.51535 0.60663 0.74184 0.75771 0.83997 + Alpha virt. eigenvalues -- 0.84045 1.14320 1.21785 1.22116 1.61793 + Alpha virt. eigenvalues -- 2.28588 2.31858 2.36897 2.54519 2.82383 + Alpha virt. eigenvalues -- 2.82388 2.93448 2.93496 2.94111 2.94121 + Alpha virt. eigenvalues -- 3.24052 3.25075 3.25163 3.38978 3.39620 + Alpha virt. eigenvalues -- 3.55384 3.84617 3.84636 4.11486 4.12115 + Alpha virt. eigenvalues -- 4.83751 4.98205 4.99490 5.06766 8.45069 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O V + Eigenvalues -- -11.32539 -0.86988 -0.47338 -0.41408 0.03709 + 1 1 C 1S 0.97937 -0.17718 -0.10042 0.00000 0.00000 + 2 2S -0.00995 0.45363 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0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.96623 0.98312 0.98312 0.00000 + 2 2S 1.02250 0.51125 0.51125 0.00000 + 3 3S 0.21586 0.10793 0.10793 0.00000 + 4 4S 0.66444 0.33222 0.33222 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.25085 0.25085 0.00000 0.25085 + 7 5PZ 0.32229 0.16114 0.16114 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.45946 0.45946 0.00000 0.45946 + 10 6PZ 0.59684 0.29842 0.29842 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.27745 0.27745 0.00000 0.27745 + 13 7PZ 0.30493 0.15246 0.15246 0.00000 + 14 8D 0 0.00582 0.00291 0.00291 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00022 0.00022 0.00000 0.00022 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01863 0.00931 0.00931 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00129 0.00129 0.00000 0.00129 + 22 9D+2 0.00002 0.00001 0.00001 0.00000 + 23 9D-2 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0.613643 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.979135 0.010118 + 2 H 0.010118 0.000628 + Mulliken charges and spin densities: + 1 2 + 1 C -0.107343 0.989254 + 2 H 0.107343 0.010746 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 19.5324 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.5811 Tot= 1.5811 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.6003 YY= -7.6861 ZZ= -7.7225 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4027 YY= -0.6832 ZZ= -0.7195 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1283 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.5199 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.7734 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.2615 YYYY= -9.4789 ZZZZ= -15.2033 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.4567 XXZZ= -3.5994 YYZZ= -4.3430 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.808234701212D+00 E-N=-9.480783921835D+01 KE= 3.824034401371D+01 + Symmetry A1 KE= 3.703236614103D+01 + Symmetry A2 KE= 3.096508334240D-36 + Symmetry B1 KE= 9.058383248562D-33 + Symmetry B2 KE= 1.207977872687D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -11.325391 16.045617 + 2 O -0.869877 1.299277 + 3 O -0.473377 1.171289 + 4 O -0.414081 1.207978 + 5 V 0.037092 0.757688 + 6 V 0.164174 0.460139 + 7 V 0.408463 0.619718 + 8 V 0.429991 0.945487 + 9 V 0.492200 1.285643 + 10 V 0.515345 1.218482 + 11 V 0.606634 1.511008 + 12 V 0.741843 1.032998 + 13 V 0.757706 1.035801 + 14 V 0.839972 1.093651 + 15 V 0.840449 1.093717 + 16 V 1.143199 1.384842 + 17 V 1.217850 1.401674 + 18 V 1.221159 1.398428 + 19 V 1.617926 2.786437 + 20 V 2.285877 5.056109 + 21 V 2.318580 5.154635 + 22 V 2.368967 3.444199 + 23 V 2.545186 5.378213 + 24 V 2.823829 3.264145 + 25 V 2.823884 3.265506 + 26 V 2.934479 3.681825 + 27 V 2.934962 3.611769 + 28 V 2.941105 3.442781 + 29 V 2.941206 3.514054 + 30 V 3.240523 4.299037 + 31 V 3.250752 4.446661 + 32 V 3.251632 4.437074 + 33 V 3.389781 4.213179 + 34 V 3.396197 4.206717 + 35 V 3.553838 4.612353 + 36 V 3.846166 4.183507 + 37 V 3.846358 4.183708 + 38 V 4.114857 4.641352 + 39 V 4.121152 4.639827 + 40 V 4.837513 8.493387 + 41 V 4.982053 5.552944 + 42 V 4.994902 5.554155 + 43 V 5.067664 6.131114 + 44 V 8.450689 17.870777 + Total kinetic energy from orbitals= 3.944832188640D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.632897 1.264501 -0.631604 + 2 Atom -0.066693 0.000449 0.066244 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6329 -84.929 -30.305 -28.329 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.6316 -84.755 -30.243 -28.271 0.0000 0.0000 1.0000 + Bcc 1.2645 169.684 60.547 56.600 0.0000 1.0000 0.0000 + + Baa -0.0667 -35.584 -12.697 -11.870 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0004 0.239 0.085 0.080 0.0000 1.0000 0.0000 + Bcc 0.0662 35.345 12.612 11.790 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 16:53:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H1(2)\LOOS\26-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\H,1,1.13062603\\Ve + rsion=ES64L-G09RevD.01\HF=-38.276676\MP2=-38.3827847\MP3=-38.4013731\P + UHF=-38.276676\PMP2-0=-38.3827847\MP4SDQ=-38.4049797\CCSD=-38.4069249\ + CCSD(T)=-38.410308\RMSD=9.723e-10\PG=C*V [C*(H1C1)]\\@ + + + Sometimes the fool who rushes in gets the job done. + -- Al Bernstein + Job cpu time: 0 days 0 hours 0 minutes 11.5 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 16:53:01 2019. diff --git a/G09/Molecules/VTZ/CH.xyz b/G09/Molecules/VTZ/CH.xyz new file mode 100644 index 0000000..b3509f2 --- /dev/null +++ b/G09/Molecules/VTZ/CH.xyz @@ -0,0 +1,5 @@ +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/G09/Molecules/VTZ/CH2_1A1.inp b/G09/Molecules/VTZ/CH2_1A1.inp new file mode 100644 index 0000000..d4fc19c --- /dev/null +++ b/G09/Molecules/VTZ/CH2_1A1.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/G09/Molecules/VTZ/CH2_1A1.out b/G09/Molecules/VTZ/CH2_1A1.out new file mode 100644 index 0000000..782f2d5 --- /dev/null +++ b/G09/Molecules/VTZ/CH2_1A1.out @@ -0,0 +1,2729 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_1A1.inp + Output=CH2_1A1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189548.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189549. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 16:53:02 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 CH + H 1 CH 2 HCH + Variables: + CH 1.11793 + HCH 99.85526 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 16:53:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.117929 + 3 1 0 1.101432 0.000000 -0.191345 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.117929 0.000000 + 3 H 1.117929 1.710950 0.000000 + Stoichiometry CH2 + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.179918 + 2 1 0 0.000000 0.855475 -0.539754 + 3 1 0 0.000000 -0.855475 -0.539754 + --------------------------------------------------------------------- + Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582 + Leave Link 202 at Tue Mar 26 16:53:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 42 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.339995817360 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.339995817360 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.339995817360 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.339995817360 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.339995817360 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.339995817360 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.339995817360 + 0.7610000000D+00 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.616613727611 -1.019987452081 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.616613727611 -1.019987452081 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.616613727611 -1.019987452081 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.616613727611 -1.019987452081 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.616613727611 -1.019987452081 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.616613727611 -1.019987452081 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.616613727611 -1.019987452081 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 18 S 1 bf 46 - 46 0.000000000000 -1.616613727611 -1.019987452081 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.616613727611 -1.019987452081 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.616613727611 -1.019987452081 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.616613727611 -1.019987452081 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.616613727611 -1.019987452081 + 0.1057000000D+01 0.1000000000D+01 + There are 27 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 12 symmetry adapted cartesian basis functions of B1 symmetry. + There are 19 symmetry adapted cartesian basis functions of B2 symmetry. + There are 23 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 17 symmetry adapted basis functions of B2 symmetry. + 58 basis functions, 86 primitive gaussians, 65 cartesian basis functions + 4 alpha electrons 4 beta electrons + nuclear repulsion energy 5.9895466256 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 16:53:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 58 RedAO= T EigKep= 3.21D-03 NBF= 23 7 11 17 + NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 + Leave Link 302 at Tue Mar 26 16:53:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 16:53:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.9261091656110 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) + (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) + (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) + (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) + (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) + (B2) (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 16:53:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3462475. + IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450 + LenX= 32763450 LenY= 32758784 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8641849812158 + DIIS: error= 3.07D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8641849812158 IErMin= 1 ErrMin= 3.07D-02 + ErrMax= 3.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-02 BMatP= 5.76D-02 + IDIUse=3 WtCom= 6.93D-01 WtEn= 3.07D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.487 Goal= None Shift= 0.000 + GapD= 0.487 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.19D-03 MaxDP=3.95D-02 OVMax= 6.84D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.8902167411523 Delta-E= -0.026031759936 Rises=F Damp=F + DIIS: error= 8.08D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.8902167411523 IErMin= 2 ErrMin= 8.08D-03 + ErrMax= 8.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 5.76D-02 + IDIUse=3 WtCom= 9.19D-01 WtEn= 8.08D-02 + Coeff-Com: 0.247D-01 0.975D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.227D-01 0.977D+00 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=7.62D-04 MaxDP=2.40D-02 DE=-2.60D-02 OVMax= 1.85D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.8916424752696 Delta-E= -0.001425734117 Rises=F Damp=F + DIIS: error= 2.03D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.8916424752696 IErMin= 3 ErrMin= 2.03D-03 + ErrMax= 2.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-05 BMatP= 1.86D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02 + Coeff-Com: -0.171D-01 0.143D+00 0.874D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.167D-01 0.141D+00 0.876D+00 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=9.95D-05 MaxDP=1.33D-03 DE=-1.43D-03 OVMax= 4.20D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -38.8917396489362 Delta-E= -0.000097173667 Rises=F Damp=F + DIIS: error= 2.81D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.8917396489362 IErMin= 4 ErrMin= 2.81D-04 + ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 8.57D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 + Coeff-Com: 0.482D-02-0.580D-01-0.280D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.481D-02-0.578D-01-0.280D+00 0.133D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=4.24D-05 MaxDP=1.08D-03 DE=-9.72D-05 OVMax= 1.38D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.8917440861060 Delta-E= -0.000004437170 Rises=F Damp=F + DIIS: error= 5.14D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.8917440861060 IErMin= 5 ErrMin= 5.14D-05 + ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 1.65D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.790D-03 0.113D-01 0.567D-01-0.397D+00 0.133D+01 + Coeff: -0.790D-03 0.113D-01 0.567D-01-0.397D+00 0.133D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=1.21D-05 MaxDP=1.61D-04 DE=-4.44D-06 OVMax= 3.79D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -38.8917442719381 Delta-E= -0.000000185832 Rises=F Damp=F + DIIS: error= 5.21D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.8917442719381 IErMin= 6 ErrMin= 5.21D-06 + ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-10 BMatP= 5.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-03-0.204D-02-0.106D-01 0.821D-01-0.366D+00 0.130D+01 + Coeff: 0.128D-03-0.204D-02-0.106D-01 0.821D-01-0.366D+00 0.130D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=3.34D-06 MaxDP=8.07D-05 DE=-1.86D-07 OVMax= 6.15D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -38.8917442756329 Delta-E= -0.000000003695 Rises=F Damp=F + DIIS: error= 1.21D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.8917442756329 IErMin= 7 ErrMin= 1.21D-06 + ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 8.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.310D-04 0.514D-03 0.277D-02-0.229D-01 0.114D+00-0.501D+00 + Coeff-Com: 0.141D+01 + Coeff: -0.310D-04 0.514D-03 0.277D-02-0.229D-01 0.114D+00-0.501D+00 + Coeff: 0.141D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=5.31D-07 MaxDP=1.25D-05 DE=-3.69D-09 OVMax= 1.05D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -38.8917442757649 Delta-E= -0.000000000132 Rises=F Damp=F + DIIS: error= 2.81D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.8917442757649 IErMin= 8 ErrMin= 2.81D-07 + ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 3.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.133D-05-0.277D-04-0.161D-03 0.169D-02-0.124D-01 0.778D-01 + Coeff-Com: -0.417D+00 0.135D+01 + Coeff: 0.133D-05-0.277D-04-0.161D-03 0.169D-02-0.124D-01 0.778D-01 + Coeff: -0.417D+00 0.135D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=5.43D-08 MaxDP=5.95D-07 DE=-1.32D-10 OVMax= 2.14D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -38.8917442757705 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 4.69D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.8917442757705 IErMin= 9 ErrMin= 4.69D-08 + ErrMax= 4.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-14 BMatP= 1.53D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-06-0.860D-05-0.437D-04 0.307D-03-0.682D-03 0.185D-03 + Coeff-Com: 0.325D-01-0.241D+00 0.121D+01 + Coeff: 0.577D-06-0.860D-05-0.437D-04 0.307D-03-0.682D-03 0.185D-03 + Coeff: 0.325D-01-0.241D+00 0.121D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=9.86D-09 MaxDP=2.00D-07 DE=-5.60D-12 OVMax= 1.98D-07 + + SCF Done: E(ROHF) = -38.8917442758 A.U. after 9 cycles + NFock= 9 Conv=0.99D-08 -V/T= 2.0015 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.883316003384D+01 PE=-1.023196262845D+02 EE= 1.860517534930D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 16:53:04 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 3.62D-05 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 3.62D-05 + Range of M.O.s used for correlation: 2 58 + NBasis= 58 NAE= 4 NBE= 4 NFC= 1 NFV= 0 + NROrb= 57 NOA= 3 NOB= 3 NVA= 54 NVB= 54 + Singles contribution to E2= -0.1355895377D-14 + Leave Link 801 at Tue Mar 26 16:53:05 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 3 LenV= 33270977 + LASXX= 68438 LTotXX= 68438 LenRXX= 141786 + LTotAB= 73348 MaxLAS= 260091 LenRXY= 0 + NonZer= 210224 LenScr= 720896 LnRSAI= 260091 + LnScr1= 720896 LExtra= 0 Total= 1843669 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33270977 + LASXX= 68438 LTotXX= 68438 LenRXX= 133804 + LTotAB= 65366 MaxLAS= 260091 LenRXY= 0 + NonZer= 202242 LenScr= 720896 LnRSAI= 260091 + LnScr1= 720896 LExtra= 0 Total= 1835687 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3619909588D-02 E2= -0.1024262530D-01 + alpha-beta T2 = 0.4038561682D-01 E2= -0.1185245506D+00 + beta-beta T2 = 0.3619909588D-02 E2= -0.1024262530D-01 + ANorm= 0.1023535752D+01 + E2 = -0.1390098012D+00 EUMP2 = -0.39030754077012D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.38891744276D+02 E(PMP2)= -0.39030754077D+02 + Leave Link 804 at Tue Mar 26 16:53:06 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3411002. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.23070294D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.2494519D-02 conv= 1.00D-05. + RLE energy= -0.1360479923 + E3= -0.20044005D-01 EROMP3= -0.39050798082D+02 + E4(SDQ)= -0.33526828D-02 ROMP4(SDQ)= -0.39054150765D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13598351 E(Corr)= -39.027727789 + NORM(A)= 0.10223194D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.5967736D-01 conv= 1.00D-05. + RLE energy= -0.1385924018 + DE(Corr)= -0.15558694 E(CORR)= -39.047331218 Delta=-1.96D-02 + NORM(A)= 0.10233910D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.4648261D-01 conv= 1.00D-05. + RLE energy= -0.1473342958 + DE(Corr)= -0.15626170 E(CORR)= -39.048005977 Delta=-6.75D-04 + NORM(A)= 0.10279505D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 9.9005923D-02 conv= 1.00D-05. + RLE energy= -0.1585034827 + DE(Corr)= -0.15886966 E(CORR)= -39.050613932 Delta=-2.61D-03 + NORM(A)= 0.10364476D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.4815074D-02 conv= 1.00D-05. + RLE energy= -0.1640121180 + DE(Corr)= -0.16261766 E(CORR)= -39.054361937 Delta=-3.75D-03 + NORM(A)= 0.10422564D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.9142584D-03 conv= 1.00D-05. + RLE energy= -0.1646553972 + DE(Corr)= -0.16444136 E(CORR)= -39.056185636 Delta=-1.82D-03 + NORM(A)= 0.10432264D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.8212234D-03 conv= 1.00D-05. + RLE energy= -0.1646861758 + DE(Corr)= -0.16467193 E(CORR)= -39.056416205 Delta=-2.31D-04 + NORM(A)= 0.10433331D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 6.4319293D-04 conv= 1.00D-05. + RLE energy= -0.1646879779 + DE(Corr)= -0.16468234 E(CORR)= -39.056426617 Delta=-1.04D-05 + NORM(A)= 0.10433521D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.6203725D-04 conv= 1.00D-05. + RLE energy= -0.1646873731 + DE(Corr)= -0.16468660 E(CORR)= -39.056430871 Delta=-4.25D-06 + NORM(A)= 0.10433538D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.2517902D-05 conv= 1.00D-05. + RLE energy= -0.1646873773 + DE(Corr)= -0.16468677 E(CORR)= -39.056431047 Delta=-1.76D-07 + NORM(A)= 0.10433557D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.6108623D-05 conv= 1.00D-05. + RLE energy= -0.1646869659 + DE(Corr)= -0.16468703 E(CORR)= -39.056431303 Delta=-2.56D-07 + NORM(A)= 0.10433560D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 6.0785014D-06 conv= 1.00D-05. + RLE energy= -0.1646868674 + DE(Corr)= -0.16468693 E(CORR)= -39.056431204 Delta= 9.87D-08 + NORM(A)= 0.10433558D+01 + CI/CC converged in 12 iterations to DelEn= 9.87D-08 Conv= 1.00D-07 ErrA1= 6.08D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 4 4 5 5 -0.121437D+00 + Largest amplitude= 1.21D-01 + Time for triples= 36.45 seconds. + T4(CCSD)= -0.49297604D-02 + T5(CCSD)= 0.86407419D-04 + CCSD(T)= -0.39061274557D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 17:02:16 2019, MaxMem= 33554432 cpu: 40.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) + (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) + (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) + (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) + (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) + (B2) (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.29351 -0.88987 -0.55639 -0.39828 + Alpha virt. eigenvalues -- 0.04879 0.14921 0.21709 0.37177 0.44250 + Alpha virt. eigenvalues -- 0.49902 0.55648 0.61551 0.62544 0.72647 + Alpha virt. eigenvalues -- 0.74850 0.78924 1.08538 1.11510 1.18531 + Alpha virt. eigenvalues -- 1.21367 1.23686 1.37675 1.51974 1.69146 + Alpha virt. eigenvalues -- 2.35356 2.38259 2.43946 2.53118 2.77386 + Alpha virt. eigenvalues -- 2.83358 2.90486 2.92460 2.98604 3.07891 + Alpha virt. eigenvalues -- 3.20720 3.24637 3.29533 3.36230 3.40752 + Alpha virt. eigenvalues -- 3.60969 3.63579 3.67924 3.80975 3.83200 + Alpha virt. eigenvalues -- 4.09888 4.14860 4.15347 4.18356 4.37671 + Alpha virt. eigenvalues -- 4.78851 4.89055 4.98751 5.08849 5.16478 + Alpha virt. eigenvalues -- 5.26949 5.43871 6.15786 10.41794 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V + Eigenvalues -- -11.29351 -0.88987 -0.55639 -0.39828 0.04879 + 1 1 C 1S 0.97909 -0.17511 0.00000 -0.08969 0.00000 + 2 2S -0.00927 0.43869 0.00000 0.25178 0.00000 + 3 3S 0.04047 0.10087 0.00000 0.06630 0.00000 + 4 4S 0.00249 0.21147 0.00000 0.33541 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.24033 + 6 5PY 0.00000 0.00000 0.24110 0.00000 0.00000 + 7 5PZ -0.00287 -0.07232 0.00000 0.27140 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.27783 + 9 6PY 0.00000 0.00000 0.29656 0.00000 0.00000 + 10 6PZ 0.00218 -0.10164 0.00000 0.35056 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.66295 + 12 7PY 0.00000 0.00000 0.12575 0.00000 0.00000 + 13 7PZ -0.00038 -0.02028 0.00000 0.29135 0.00000 + 14 8D 0 0.00028 0.00443 0.00000 -0.00843 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00263 + 16 8D-1 0.00000 0.00000 -0.02525 0.00000 0.00000 + 17 8D+2 -0.00054 -0.01018 0.00000 0.00511 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00024 0.01095 0.00000 -0.03048 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.04313 + 21 9D-1 0.00000 0.00000 -0.03335 0.00000 0.00000 + 22 9D+2 0.00007 -0.01562 0.00000 0.00886 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00016 0.00213 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(all electrons): + 1 2 3 + 1 C 5.508165 0.354376 0.354376 + 2 H 0.354376 0.589025 -0.051859 + 3 H 0.354376 -0.051859 0.589025 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.216917 0.000000 + 2 H 0.108459 0.000000 + 3 H 0.108459 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 25.1370 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9205 Tot= 1.9205 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.3299 YY= -7.2395 ZZ= -9.4788 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3529 YY= 0.4432 ZZ= -1.7961 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5313 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.6459 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.4776 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.7629 YYYY= -14.7995 ZZZZ= -17.5181 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.6603 XXZZ= -3.8761 YYZZ= -4.9732 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.989546625603D+00 E-N=-1.023196262235D+02 KE= 3.883316003384D+01 + Symmetry A1 KE= 3.688793713479D+01 + Symmetry A2 KE= 7.304223528531D-35 + Symmetry B1 KE= 7.249799828512D-33 + Symmetry B2 KE= 1.945222899054D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.293510 16.035505 + 2 (A1)--O -0.889869 1.253927 + 3 (B2)--O -0.556394 0.972611 + 4 (A1)--O -0.398285 1.154536 + 5 (B1)--V 0.048790 0.731941 + 6 (A1)--V 0.149207 0.418723 + 7 (B2)--V 0.217090 0.481913 + 8 (B2)--V 0.371775 0.554201 + 9 (A1)--V 0.442501 0.781829 + 10 (B1)--V 0.499016 1.274673 + 11 (A1)--V 0.556476 1.059013 + 12 (A1)--V 0.615510 1.480867 + 13 (B2)--V 0.625440 1.457335 + 14 (A1)--V 0.726466 1.065078 + 15 (A2)--V 0.748496 1.010056 + 16 (B1)--V 0.789235 1.061178 + 17 (A1)--V 1.085381 1.312145 + 18 (B2)--V 1.115104 1.311473 + 19 (B2)--V 1.185309 1.470904 + 20 (A2)--V 1.213665 1.366271 + 21 (B1)--V 1.236860 1.453571 + 22 (A1)--V 1.376746 1.604273 + 23 (B2)--V 1.519735 2.217044 + 24 (A1)--V 1.691458 3.005532 + 25 (B1)--V 2.353558 5.149301 + 26 (A1)--V 2.382590 3.482446 + 27 (B2)--V 2.439464 3.380676 + 28 (A1)--V 2.531181 5.241468 + 29 (B1)--V 2.773863 3.183764 + 30 (A1)--V 2.833580 3.442899 + 31 (B2)--V 2.904857 4.714131 + 32 (A2)--V 2.924596 3.696421 + 33 (B1)--V 2.986039 3.727005 + 34 (B2)--V 3.078907 3.817108 + 35 (A1)--V 3.207196 4.127629 + 36 (B2)--V 3.246367 4.272608 + 37 (A1)--V 3.295326 4.301803 + 38 (B1)--V 3.362298 4.215535 + 39 (A2)--V 3.407523 4.179990 + 40 (A2)--V 3.609694 3.897844 + 41 (A1)--V 3.635795 4.473103 + 42 (B2)--V 3.679237 4.462742 + 43 (A1)--V 3.809753 4.323042 + 44 (B2)--V 3.831999 4.381446 + 45 (B1)--V 4.098876 4.536841 + 46 (A2)--V 4.148599 4.644321 + 47 (B1)--V 4.153467 4.586785 + 48 (A1)--V 4.183561 4.625987 + 49 (B2)--V 4.376707 4.856291 + 50 (A1)--V 4.788513 7.333196 + 51 (B2)--V 4.890553 5.400576 + 52 (B1)--V 4.987513 5.526876 + 53 (A2)--V 5.088487 5.688071 + 54 (A1)--V 5.164779 6.469148 + 55 (B2)--V 5.269492 6.164484 + 56 (A1)--V 5.438710 6.210508 + 57 (B2)--V 6.157860 7.226426 + 58 (A1)--V 10.417944 23.492612 + Total kinetic energy from orbitals= 3.883316003384D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 17:02:17 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H2\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.11792921\H,1,1. + 11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF=-38.891 + 7443\MP2=-39.0307541\MP3=-39.0507981\PUHF=-38.8917443\PMP2-0=-39.03075 + 41\MP4SDQ=-39.0541508\CCSD=-39.0564312\CCSD(T)=-39.0612746\RMSD=9.862e + -09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY + MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR + WISDOM, IN THE GRAVE, WHITHER THOU GOEST. + 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO + THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO + THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET + FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. + 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES + THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE + CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL + TIME, WHEN IT FALLETH SUDDENLY UPON THEM. + ECCLESIASTES 9 + Job cpu time: 0 days 0 hours 0 minutes 42.4 seconds. + File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 17:02:17 2019. diff --git a/G09/Molecules/VTZ/CH2_1A1.xyz b/G09/Molecules/VTZ/CH2_1A1.xyz new file mode 100644 index 0000000..45723ac --- /dev/null +++ b/G09/Molecules/VTZ/CH2_1A1.xyz @@ -0,0 +1,7 @@ +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/G09/Molecules/VTZ/CH2_3B1.inp b/G09/Molecules/VTZ/CH2_3B1.inp new file mode 100644 index 0000000..8650e1d --- /dev/null +++ b/G09/Molecules/VTZ/CH2_3B1.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/G09/Molecules/VTZ/CH2_3B1.out b/G09/Molecules/VTZ/CH2_3B1.out new file mode 100644 index 0000000..6951e02 --- /dev/null +++ b/G09/Molecules/VTZ/CH2_3B1.out @@ -0,0 +1,2755 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_3B1.inp + Output=CH2_3B1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189619.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189620. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 17:02:18 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + H 1 RCH + H 1 RCH 2 HCH + Variables: + RCH 1.08097 + HCH 133.83742 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 17:02:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.080973 + 3 1 0 0.779715 0.000000 -0.748698 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.080973 0.000000 + 3 H 1.080973 1.988882 0.000000 + Stoichiometry CH2(3) + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.105945 + 2 1 0 0.000000 0.994441 -0.317836 + 3 1 0 0.000000 -0.994441 -0.317836 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121 + Leave Link 202 at Tue Mar 26 17:02:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 42 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.200207624013 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.200207624013 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.200207624013 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.200207624013 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.200207624013 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.200207624013 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.200207624013 + 0.7610000000D+00 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.879221228374 -0.600622872038 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.879221228374 -0.600622872038 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.879221228374 -0.600622872038 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.879221228374 -0.600622872038 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.879221228374 -0.600622872038 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.879221228374 -0.600622872038 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.879221228374 -0.600622872038 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 18 S 1 bf 46 - 46 0.000000000000 -1.879221228374 -0.600622872038 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.879221228374 -0.600622872038 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.879221228374 -0.600622872038 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.879221228374 -0.600622872038 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.879221228374 -0.600622872038 + 0.1057000000D+01 0.1000000000D+01 + There are 27 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 12 symmetry adapted cartesian basis functions of B1 symmetry. + There are 19 symmetry adapted cartesian basis functions of B2 symmetry. + There are 23 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 17 symmetry adapted basis functions of B2 symmetry. + 58 basis functions, 86 primitive gaussians, 65 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 6.1405196942 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 17:02:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 58 RedAO= T EigKep= 2.58D-03 NBF= 23 7 11 17 + NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 + Leave Link 302 at Tue Mar 26 17:02:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 17:02:19 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.8878610935650 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) + (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) + (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) + (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) + (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) + (B2) (B2) (A1) + The electronic state of the initial guess is 3-B1. + Leave Link 401 at Tue Mar 26 17:02:19 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3462489. + IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450 + LenX= 32763450 LenY= 32758784 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8991656472091 + DIIS: error= 3.34D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8991656472091 IErMin= 1 ErrMin= 3.34D-02 + ErrMax= 3.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-02 BMatP= 7.05D-02 + IDIUse=3 WtCom= 6.66D-01 WtEn= 3.34D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.235 Goal= None Shift= 0.000 + GapD= 0.235 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.54D-03 MaxDP=5.44D-02 OVMax= 8.02D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.9143058197741 Delta-E= -0.015140172565 Rises=F Damp=T + DIIS: error= 1.83D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.9143058197741 IErMin= 2 ErrMin= 1.83D-02 + ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 7.05D-02 + IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01 + Coeff-Com: -0.688D+00 0.169D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.562D+00 0.156D+01 + Gap= 0.242 Goal= None Shift= 0.000 + RMSDP=2.12D-03 MaxDP=5.16D-02 DE=-1.51D-02 OVMax= 7.13D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.9299910742801 Delta-E= -0.015685254506 Rises=F Damp=F + DIIS: error= 7.49D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.9299910742801 IErMin= 3 ErrMin= 7.49D-03 + ErrMax= 7.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.64D-02 + IDIUse=3 WtCom= 9.25D-01 WtEn= 7.49D-02 + Coeff-Com: -0.285D+00 0.503D+00 0.782D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.264D+00 0.465D+00 0.798D+00 + Gap= 0.233 Goal= None Shift= 0.000 + RMSDP=1.65D-03 MaxDP=4.53D-02 DE=-1.57D-02 OVMax= 3.93D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -38.9318595667028 Delta-E= -0.001868492423 Rises=F Damp=F + DIIS: error= 2.56D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.9318595667028 IErMin= 4 ErrMin= 2.56D-03 + ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 1.29D-03 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 + Coeff-Com: -0.182D-01 0.251D-01-0.241D-01 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.178D-01 0.245D-01-0.235D-01 0.102D+01 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=3.72D-04 MaxDP=1.21D-02 DE=-1.87D-03 OVMax= 8.40D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.9320126996423 Delta-E= -0.000153132940 Rises=F Damp=F + DIIS: error= 7.27D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.9320126996423 IErMin= 5 ErrMin= 7.27D-04 + ErrMax= 7.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-06 BMatP= 6.48D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.27D-03 + Coeff-Com: 0.249D-01-0.447D-01-0.766D-01-0.871D-01 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.248D-01-0.444D-01-0.760D-01-0.865D-01 0.118D+01 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=2.54D-04 MaxDP=7.24D-03 DE=-1.53D-04 OVMax= 5.68D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -38.9320379728582 Delta-E= -0.000025273216 Rises=F Damp=F + DIIS: error= 1.77D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.9320379728582 IErMin= 6 ErrMin= 1.77D-04 + ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-07 BMatP= 6.51D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 + Coeff-Com: -0.227D-02 0.297D-02 0.237D-01-0.837D-01 0.113D+00 0.947D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.226D-02 0.297D-02 0.236D-01-0.835D-01 0.112D+00 0.947D+00 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=1.02D-04 MaxDP=3.44D-03 DE=-2.53D-05 OVMax= 1.58D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -38.9320396303339 Delta-E= -0.000001657476 Rises=F Damp=F + DIIS: error= 5.88D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.9320396303339 IErMin= 7 ErrMin= 5.88D-05 + ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-08 BMatP= 7.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.284D-02-0.502D-02-0.893D-02 0.127D-01-0.599D-01-0.102D+00 + Coeff-Com: 0.116D+01 + Coeff: 0.284D-02-0.502D-02-0.893D-02 0.127D-01-0.599D-01-0.102D+00 + Coeff: 0.116D+01 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=1.75D-05 MaxDP=4.60D-04 DE=-1.66D-06 OVMax= 4.92D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -38.9320397904166 Delta-E= -0.000000160083 Rises=F Damp=F + DIIS: error= 2.32D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.9320397904166 IErMin= 8 ErrMin= 2.32D-05 + ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 4.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.977D-03-0.173D-02-0.247D-02 0.882D-02 0.375D-02-0.634D-01 + Coeff-Com: 0.148D+00 0.906D+00 + Coeff: 0.977D-03-0.173D-02-0.247D-02 0.882D-02 0.375D-02-0.634D-01 + Coeff: 0.148D+00 0.906D+00 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=3.62D-06 MaxDP=1.09D-04 DE=-1.60D-07 OVMax= 9.25D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -38.9320398018910 Delta-E= -0.000000011474 Rises=F Damp=F + DIIS: error= 7.71D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.9320398018910 IErMin= 9 ErrMin= 7.71D-06 + ErrMax= 7.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-10 BMatP= 8.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-03-0.241D-03-0.146D-05 0.951D-03 0.173D-02-0.128D-01 + Coeff-Com: -0.467D-01-0.128D+00 0.118D+01 + Coeff: 0.126D-03-0.241D-03-0.146D-05 0.951D-03 0.173D-02-0.128D-01 + Coeff: -0.467D-01-0.128D+00 0.118D+01 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=1.09D-06 MaxDP=3.34D-05 DE=-1.15D-08 OVMax= 2.75D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -38.9320398030258 Delta-E= -0.000000001135 Rises=F Damp=F + DIIS: error= 1.18D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -38.9320398030258 IErMin=10 ErrMin= 1.18D-06 + ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 7.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.415D-04-0.722D-04-0.164D-03 0.126D-03-0.330D-04 0.509D-03 + Coeff-Com: 0.166D-01-0.216D-02-0.219D+00 0.120D+01 + Coeff: 0.415D-04-0.722D-04-0.164D-03 0.126D-03-0.330D-04 0.509D-03 + Coeff: 0.166D-01-0.216D-02-0.219D+00 0.120D+01 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=4.80D-06 DE=-1.13D-09 OVMax= 3.85D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -38.9320398030585 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 3.09D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -38.9320398030585 IErMin=11 ErrMin= 3.09D-07 + ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.92D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.536D-05-0.968D-05-0.984D-05 0.742D-04-0.223D-04-0.469D-03 + Coeff-Com: 0.665D-03 0.668D-02-0.243D-01-0.138D+00 0.116D+01 + Coeff: 0.536D-05-0.968D-05-0.984D-05 0.742D-04-0.223D-04-0.469D-03 + Coeff: 0.665D-03 0.668D-02-0.243D-01-0.138D+00 0.116D+01 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=4.23D-08 MaxDP=1.22D-06 DE=-3.27D-11 OVMax= 1.22D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -38.9320398030605 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.88D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -38.9320398030605 IErMin=12 ErrMin= 3.88D-08 + ErrMax= 3.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-14 BMatP= 1.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-05-0.195D-05-0.179D-05 0.833D-05 0.334D-05-0.649D-04 + Coeff-Com: -0.841D-04 0.130D-03 0.498D-02-0.343D-02-0.187D+00 0.119D+01 + Coeff: 0.108D-05-0.195D-05-0.179D-05 0.833D-05 0.334D-05-0.649D-04 + Coeff: -0.841D-04 0.130D-03 0.498D-02-0.343D-02-0.187D+00 0.119D+01 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=4.78D-09 MaxDP=1.39D-07 DE=-2.06D-12 OVMax= 1.43D-07 + + SCF Done: E(ROHF) = -38.9320398031 A.U. after 12 cycles + NFock= 12 Conv=0.48D-08 -V/T= 2.0012 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.888380732146D+01 PE=-1.027659310098D+02 EE= 1.880956419107D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 17:02:21 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.83D-04 + Largest core mixing into a valence orbital is 2.09D-05 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 5.19D-05 + Range of M.O.s used for correlation: 2 58 + NBasis= 58 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 57 NOA= 4 NOB= 2 NVA= 53 NVB= 55 + + **** Warning!!: The largest alpha MO coefficient is 0.10268935D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10263073D+02 + + Singles contribution to E2= -0.2982688167D-02 + Leave Link 801 at Tue Mar 26 17:02:22 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33270553 + LASXX= 88542 LTotXX= 88542 LenRXX= 183223 + LTotAB= 94681 MaxLAS= 346788 LenRXY= 0 + NonZer= 271765 LenScr= 786432 LnRSAI= 346788 + LnScr1= 917504 LExtra= 0 Total= 2233947 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 2 LenV= 33270553 + LASXX= 46128 LTotXX= 46128 LenRXX= 88695 + LTotAB= 42567 MaxLAS= 173394 LenRXY= 0 + NonZer= 134823 LenScr= 720896 LnRSAI= 173394 + LnScr1= 720896 LExtra= 0 Total= 1703881 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8169026479D-02 E2= -0.2406452660D-01 + alpha-beta T2 = 0.2864375430D-01 E2= -0.9392791577D-01 + beta-beta T2 = 0.7581627989D-03 E2= -0.2275887858D-02 + ANorm= 0.1019618893D+01 + E2 = -0.1232510184D+00 EUMP2 = -0.39055290821456D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.38932039803D+02 E(PMP2)= -0.39055290821D+02 + Leave Link 804 at Tue Mar 26 17:02:23 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3411002. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.18913627D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.7451422D-02 conv= 1.00D-05. + RLE energy= -0.1209436346 + E3= -0.16563335D-01 EROMP3= -0.39071854157D+02 + E4(SDQ)= -0.19606060D-02 ROMP4(SDQ)= -0.39073814763D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12089666 E(Corr)= -39.052936464 + NORM(A)= 0.10187162D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2495477D-01 conv= 1.00D-05. + RLE energy= -0.1231673499 + DE(Corr)= -0.13713832 E(CORR)= -39.069178120 Delta=-1.62D-02 + NORM(A)= 0.10195457D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1255457D-01 conv= 1.00D-05. + RLE energy= -0.1334523343 + DE(Corr)= -0.13762069 E(CORR)= -39.069660496 Delta=-4.82D-04 + NORM(A)= 0.10240760D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.3194915D-02 conv= 1.00D-05. + RLE energy= -0.1432007098 + DE(Corr)= -0.14004756 E(CORR)= -39.072087364 Delta=-2.43D-03 + NORM(A)= 0.10295853D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.9340171D-03 conv= 1.00D-05. + RLE energy= -0.1444947584 + DE(Corr)= -0.14247392 E(CORR)= -39.074513719 Delta=-2.43D-03 + NORM(A)= 0.10304800D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.3051105D-02 conv= 1.00D-05. + RLE energy= -0.1422628631 + DE(Corr)= -0.14279885 E(CORR)= -39.074838655 Delta=-3.25D-04 + NORM(A)= 0.10291517D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.6888304D-04 conv= 1.00D-05. + RLE energy= -0.1422870637 + DE(Corr)= -0.14227583 E(CORR)= -39.074315630 Delta= 5.23D-04 + NORM(A)= 0.10291710D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1969070D-04 conv= 1.00D-05. + RLE energy= -0.1422815854 + DE(Corr)= -0.14228216 E(CORR)= -39.074321959 Delta=-6.33D-06 + NORM(A)= 0.10291674D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.0838979D-05 conv= 1.00D-05. + RLE energy= -0.1422809178 + DE(Corr)= -0.14228105 E(CORR)= -39.074320857 Delta= 1.10D-06 + NORM(A)= 0.10291668D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.5722995D-05 conv= 1.00D-05. + RLE energy= -0.1422808383 + DE(Corr)= -0.14228086 E(CORR)= -39.074320664 Delta= 1.93D-07 + NORM(A)= 0.10291666D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.0337039D-06 conv= 1.00D-05. + RLE energy= -0.1422808950 + DE(Corr)= -0.14228084 E(CORR)= -39.074320641 Delta= 2.34D-08 + NORM(A)= 0.10291668D+01 + CI/CC converged in 11 iterations to DelEn= 2.34D-08 Conv= 1.00D-07 ErrA1= 5.03D-06 Conv= 1.00D-05 + Largest amplitude= 3.43D-02 + Time for triples= 32.78 seconds. + T4(CCSD)= -0.35055089D-02 + T5(CCSD)= 0.35621352D-04 + CCSD(T)= -0.39077790529D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 17:10:29 2019, MaxMem= 33554432 cpu: 36.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) + (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) + (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) + (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) + (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) + (B2) (B2) (A1) + The electronic state is 3-B1. + Alpha occ. eigenvalues -- -11.26620 -0.94059 -0.62421 -0.44740 -0.40193 + Alpha virt. eigenvalues -- 0.15704 0.20903 0.38553 0.41188 0.43515 + Alpha virt. eigenvalues -- 0.44805 0.60508 0.66921 0.70985 0.78746 + Alpha virt. eigenvalues -- 0.79476 0.97793 1.06399 1.14390 1.23292 + Alpha virt. eigenvalues -- 1.31804 1.39946 1.50620 1.81384 2.32806 + Alpha virt. eigenvalues -- 2.34667 2.37260 2.44678 2.81180 2.87626 + Alpha virt. eigenvalues -- 2.87764 2.89952 3.06480 3.08773 3.13963 + Alpha virt. eigenvalues -- 3.20899 3.23188 3.28035 3.35368 3.56527 + Alpha virt. eigenvalues -- 3.62807 3.79653 3.89612 3.95926 3.98109 + Alpha virt. eigenvalues -- 4.14734 4.19881 4.21706 4.26824 4.83622 + Alpha virt. eigenvalues -- 5.10499 5.18480 5.25938 5.40548 5.51692 + Alpha virt. eigenvalues -- 5.83342 6.01738 11.37104 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -11.26620 -0.94059 -0.62421 -0.44740 -0.40193 + 1 1 C 1S 0.97888 -0.17399 0.00000 -0.08047 0.00000 + 2 2S -0.00914 0.42997 0.00000 0.23514 0.00000 + 3 3S 0.04105 0.09512 0.00000 0.06132 0.00000 + 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0.00952 + 38 5PY 0.00551 0.00276 0.00276 0.00000 + 39 5PZ 0.00816 0.00715 0.00101 0.00614 + 40 6D 0 0.00022 0.00020 0.00002 0.00018 + 41 6D+1 0.00011 0.00011 0.00000 0.00011 + 42 6D-1 0.00081 0.00054 0.00027 0.00027 + 43 6D+2 0.00045 0.00025 0.00019 0.00006 + 44 6D-2 0.00070 0.00070 0.00000 0.00070 + 45 3 H 1S 0.25710 0.13204 0.12506 0.00698 + 46 2S 0.46686 0.23769 0.22917 0.00852 + 47 3S 0.09094 0.04444 0.04650 -0.00206 + 48 4PX 0.00149 0.00149 0.00000 0.00149 + 49 4PY 0.00640 0.00330 0.00310 0.00020 + 50 4PZ 0.00211 0.00138 0.00072 0.00066 + 51 5PX 0.00952 0.00952 0.00000 0.00952 + 52 5PY 0.00551 0.00276 0.00276 0.00000 + 53 5PZ 0.00816 0.00715 0.00101 0.00614 + 54 6D 0 0.00022 0.00020 0.00002 0.00018 + 55 6D+1 0.00011 0.00011 0.00000 0.00011 + 56 6D-1 0.00081 0.00054 0.00027 0.00027 + 57 6D+2 0.00045 0.00025 0.00019 0.00006 + 58 6D-2 0.00070 0.00070 0.00000 0.00070 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 5.513666 0.392774 0.392774 + 2 H 0.392774 0.486965 -0.029346 + 3 H 0.392774 -0.029346 0.486965 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 1.939345 -0.002451 -0.002451 + 2 H -0.002451 0.029459 0.005771 + 3 H -0.002451 0.005771 0.029459 + Mulliken charges and spin densities: + 1 2 + 1 C -0.299214 1.934443 + 2 H 0.149607 0.032779 + 3 H 0.149607 0.032779 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 2.000000 + Electronic spatial extent (au): = 24.1458 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.5738 Tot= 0.5738 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.1634 YY= -5.8640 ZZ= -7.6558 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.9357 YY= 1.3637 ZZ= -0.4281 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8985 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3193 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9450 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.7326 YYYY= -13.2078 ZZZZ= -10.2228 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.4179 XXZZ= -3.3419 YYZZ= -4.0940 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.140519694204D+00 E-N=-1.027659313875D+02 KE= 3.888380732146D+01 + Symmetry A1 KE= 3.577992683087D+01 + Symmetry A2 KE=-6.623761233820D-22 + Symmetry B1 KE= 1.146242074614D+00 + Symmetry B2 KE= 1.957638415981D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.266198 16.029488 + 2 (A1)--O -0.940591 1.245506 + 3 (B2)--O -0.624207 0.978819 + 4 (A1)--O -0.447404 1.229939 + 5 (B1)--O -0.401928 1.146242 + 6 (A1)--V 0.157036 0.453273 + 7 (B2)--V 0.209034 0.411361 + 8 (A1)--V 0.385526 0.689727 + 9 (B2)--V 0.411878 0.574878 + 10 (B1)--V 0.435145 0.953081 + 11 (A1)--V 0.448052 0.989617 + 12 (A1)--V 0.605075 1.487407 + 13 (B2)--V 0.669208 1.507257 + 14 (A2)--V 0.709850 0.997628 + 15 (A1)--V 0.787462 1.072274 + 16 (B1)--V 0.794764 1.075436 + 17 (B2)--V 0.977927 1.216190 + 18 (A1)--V 1.063989 1.323730 + 19 (B1)--V 1.143899 1.362677 + 20 (B2)--V 1.232916 1.511872 + 21 (A2)--V 1.318036 1.478070 + 22 (A1)--V 1.399461 1.728520 + 23 (B2)--V 1.506204 2.183443 + 24 (A1)--V 1.813844 3.299214 + 25 (B1)--V 2.328059 5.068033 + 26 (A1)--V 2.346667 4.322278 + 27 (B2)--V 2.372602 3.427578 + 28 (A1)--V 2.446781 4.283533 + 29 (B2)--V 2.811802 4.292681 + 30 (A2)--V 2.876259 3.569552 + 31 (B1)--V 2.877640 3.325916 + 32 (A1)--V 2.899520 3.365633 + 33 (B2)--V 3.064796 3.900688 + 34 (B1)--V 3.087727 3.828658 + 35 (A1)--V 3.139630 4.051479 + 36 (A2)--V 3.208995 3.880161 + 37 (A1)--V 3.231885 4.339669 + 38 (B1)--V 3.280352 4.201475 + 39 (B2)--V 3.353678 4.272520 + 40 (A1)--V 3.565270 4.311383 + 41 (B2)--V 3.628065 4.689315 + 42 (A2)--V 3.796528 4.265246 + 43 (B1)--V 3.896121 4.304237 + 44 (A1)--V 3.959261 4.398209 + 45 (B2)--V 3.981087 4.409116 + 46 (B2)--V 4.147336 4.578971 + 47 (A2)--V 4.198810 4.662248 + 48 (A1)--V 4.217057 4.907231 + 49 (B1)--V 4.268240 4.689740 + 50 (A1)--V 4.836219 5.681943 + 51 (B2)--V 5.104987 6.216554 + 52 (A2)--V 5.184801 5.839511 + 53 (B1)--V 5.259380 5.775155 + 54 (A1)--V 5.405475 7.965560 + 55 (A1)--V 5.516925 6.599516 + 56 (B2)--V 5.833422 6.864276 + 57 (B2)--V 6.017378 6.795674 + 58 (A1)--V 11.371039 26.028649 + Total kinetic energy from orbitals= 4.125998803032D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.39981 224.72879 80.18882 74.96146 + 2 H(1) 0.01257 28.09521 10.02507 9.37155 + 3 H(1) 0.01257 28.09521 10.02507 9.37155 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.692332 -1.080503 0.388172 + 2 Atom -0.052049 0.094014 -0.041965 + 3 Atom -0.052049 0.094014 -0.041965 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.079664 + 3 Atom 0.000000 0.000000 0.079664 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0805 -144.993 -51.737 -48.365 0.0000 1.0000 0.0000 + 1 C(13) Bbb 0.3882 52.089 18.587 17.375 0.0000 0.0000 1.0000 + Bcc 0.6923 92.904 33.151 30.990 1.0000 0.0000 0.0000 + + Baa -0.0787 -41.995 -14.985 -14.008 0.0000 0.4188 0.9081 + 2 H(1) Bbb -0.0520 -27.771 -9.909 -9.263 1.0000 0.0000 0.0000 + Bcc 0.1308 69.766 24.894 23.271 0.0000 0.9081 -0.4188 + + Baa -0.0787 -41.995 -14.985 -14.008 0.0000 -0.4188 0.9081 + 3 H(1) Bbb -0.0520 -27.771 -9.909 -9.263 1.0000 0.0000 0.0000 + Bcc 0.1308 69.766 24.894 23.271 0.0000 0.9081 0.4188 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 17:10:29 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H2(3)\LOOS\26-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\C\H,1,1.08097342\H,1 + ,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B1\HF=-38 + .9320398\MP2=-39.0552908\MP3=-39.0718542\PUHF=-38.9320398\PMP2-0=-39.0 + 552908\MP4SDQ=-39.0738148\CCSD=-39.0743206\CCSD(T)=-39.0777905\RMSD=4. + 775e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. + -- RUSSELL T. PACK, APRIL 1978 + Job cpu time: 0 days 0 hours 0 minutes 38.8 seconds. + File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 17:10:29 2019. diff --git a/G09/Molecules/VTZ/CH2_3B1.xyz b/G09/Molecules/VTZ/CH2_3B1.xyz new file mode 100644 index 0000000..f95a40a --- /dev/null +++ b/G09/Molecules/VTZ/CH2_3B1.xyz @@ -0,0 +1,7 @@ +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/G09/Molecules/VTZ/CH3.inp b/G09/Molecules/VTZ/CH3.inp new file mode 100644 index 0000000..62d09a3 --- /dev/null +++ b/G09/Molecules/VTZ/CH3.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/G09/Molecules/VTZ/CH3.out b/G09/Molecules/VTZ/CH3.out new file mode 100644 index 0000000..bccadce --- /dev/null +++ b/G09/Molecules/VTZ/CH3.out @@ -0,0 +1,3754 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3.inp + Output=CH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189644.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189645. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 17:10:30 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 CH + H 1 CH 2 120. + H 1 CH 2 120. 3 180. 0 + Variables: + CH 1.08131 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.081308 + 3 1 0 0.936440 0.000000 -0.540654 + 4 1 0 -0.936440 0.000000 -0.540654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 H 1.081308 0.000000 + 3 H 1.081308 1.872881 0.000000 + 4 H 1.081308 1.872881 1.872881 0.000000 + Stoichiometry CH3(2) + Framework group D3H[O(C),3C2(H)] + Deg. of freedom 1 + Full point group D3H NOp 12 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 1.081308 0.000000 + 3 1 0 0.936440 -0.540654 0.000000 + 4 1 0 -0.936440 -0.540654 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920 + Leave Link 202 at Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 2.043376419935 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 2.043376419935 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 2.043376419935 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 2.043376419935 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 2.043376419935 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 2.043376419935 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 45 - 45 1.769615889158 -1.021688209968 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 18 S 1 bf 46 - 46 1.769615889158 -1.021688209968 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 47 - 47 1.769615889158 -1.021688209968 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 48 - 50 1.769615889158 -1.021688209968 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 51 - 53 1.769615889158 -1.021688209968 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 22 D 1 bf 54 - 58 1.769615889158 -1.021688209968 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 23 S 3 bf 59 - 59 -1.769615889158 -1.021688209968 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 24 S 1 bf 60 - 60 -1.769615889158 -1.021688209968 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 25 S 1 bf 61 - 61 -1.769615889158 -1.021688209968 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 26 P 1 bf 62 - 64 -1.769615889158 -1.021688209968 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 65 - 67 -1.769615889158 -1.021688209968 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 28 D 1 bf 68 - 72 -1.769615889158 -1.021688209968 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + There are 35 symmetry adapted cartesian basis functions of A1 symmetry. + There are 8 symmetry adapted cartesian basis functions of A2 symmetry. + There are 22 symmetry adapted cartesian basis functions of B1 symmetry. + There are 15 symmetry adapted cartesian basis functions of B2 symmetry. + There are 30 symmetry adapted basis functions of A1 symmetry. + There are 8 symmetry adapted basis functions of A2 symmetry. + There are 20 symmetry adapted basis functions of B1 symmetry. + There are 14 symmetry adapted basis functions of B2 symmetry. + 72 basis functions, 103 primitive gaussians, 80 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 9.6565912257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 2.75D-03 NBF= 30 8 20 14 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 30 8 20 14 + Leave Link 302 at Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 17:10:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -39.6489612523178 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') + (A1') (E") (E") (A2') (A1') (E') (E') (A2") (E") + (E") (E') (E') (E') (E') (A1') (A2") (A1') (E') + (E') (E') (E') (E") (E") (A2') (E') (E') (A2") + (A1') (E") (E") (A1") (A1') (E') (E') (E") (E") + (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") + (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') + (E') (E') (A2') (A1') + The electronic state of the initial guess is 2-A2". + Leave Link 401 at Tue Mar 26 17:10:31 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5468664. + IVT= 39210 IEndB= 39210 NGot= 33554432 MDV= 31725667 + LenX= 31725667 LenY= 31718826 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -39.5035372465593 + DIIS: error= 4.11D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -39.5035372465593 IErMin= 1 ErrMin= 4.11D-02 + ErrMax= 4.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-01 BMatP= 1.11D-01 + IDIUse=3 WtCom= 5.89D-01 WtEn= 4.11D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.197 Goal= None Shift= 0.000 + GapD= 0.197 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.88D-03 MaxDP=1.35D-01 OVMax= 1.50D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -39.5393706074761 Delta-E= -0.035833360917 Rises=F Damp=T + DIIS: error= 1.42D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -39.5393706074761 IErMin= 2 ErrMin= 1.42D-02 + ErrMax= 1.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 1.11D-01 + IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01 + Coeff-Com: -0.504D+00 0.150D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.433D+00 0.143D+01 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=1.09D-03 MaxDP=5.33D-02 DE=-3.58D-02 OVMax= 1.17D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -39.5719053358824 Delta-E= -0.032534728406 Rises=F Damp=F + DIIS: error= 5.48D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -39.5719053358824 IErMin= 3 ErrMin= 5.48D-03 + ErrMax= 5.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-04 BMatP= 1.99D-02 + IDIUse=3 WtCom= 9.45D-01 WtEn= 5.48D-02 + Coeff-Com: -0.139D+00 0.233D+00 0.905D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.131D+00 0.220D+00 0.911D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=4.27D-04 MaxDP=2.70D-02 DE=-3.25D-02 OVMax= 2.61D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -39.5728078699118 Delta-E= -0.000902534029 Rises=F Damp=F + DIIS: error= 9.84D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -39.5728078699118 IErMin= 4 ErrMin= 9.84D-04 + ErrMax= 9.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 7.05D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.84D-03 + Coeff-Com: 0.106D-01-0.107D-01-0.115D+00 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.105D-01-0.106D-01-0.114D+00 0.111D+01 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=9.20D-05 MaxDP=5.99D-03 DE=-9.03D-04 OVMax= 5.90D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -39.5728428526420 Delta-E= -0.000034982730 Rises=F Damp=F + DIIS: error= 3.28D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -39.5728428526420 IErMin= 5 ErrMin= 3.28D-04 + ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 1.77D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 + Coeff-Com: -0.141D-01 0.216D-01 0.885D-01-0.470D+00 0.137D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.140D-01 0.216D-01 0.882D-01-0.468D+00 0.137D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.48D-05 MaxDP=6.59D-04 DE=-3.50D-05 OVMax= 1.09D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -39.5728449710991 Delta-E= -0.000002118457 Rises=F Damp=F + DIIS: error= 9.94D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -39.5728449710991 IErMin= 6 ErrMin= 9.94D-05 + ErrMax= 9.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.53D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-02 0.268D-02-0.152D-04-0.717D-01 0.561D-01 0.101D+01 + Coeff: -0.144D-02 0.268D-02-0.152D-04-0.717D-01 0.561D-01 0.101D+01 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=8.30D-06 MaxDP=5.78D-04 DE=-2.12D-06 OVMax= 5.74D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -39.5728451969734 Delta-E= -0.000000225874 Rises=F Damp=F + DIIS: error= 1.55D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -39.5728451969734 IErMin= 7 ErrMin= 1.55D-05 + ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 1.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.404D-03 0.599D-03 0.407D-02-0.394D-02 0.377D-01-0.374D+00 + Coeff-Com: 0.134D+01 + Coeff: -0.404D-03 0.599D-03 0.407D-02-0.394D-02 0.377D-01-0.374D+00 + Coeff: 0.134D+01 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=8.31D-05 DE=-2.26D-07 OVMax= 8.45D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -39.5728452020784 Delta-E= -0.000000005105 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -39.5728452020784 IErMin= 8 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 2.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.163D-04 0.360D-04-0.331D-03-0.204D-02-0.558D-03 0.691D-01 + Coeff-Com: -0.435D+00 0.137D+01 + Coeff: -0.163D-04 0.360D-04-0.331D-03-0.204D-02-0.558D-03 0.691D-01 + Coeff: -0.435D+00 0.137D+01 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=2.89D-07 MaxDP=1.94D-05 DE=-5.11D-09 OVMax= 1.99D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -39.5728452022960 Delta-E= -0.000000000218 Rises=F Damp=F + DIIS: error= 2.00D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -39.5728452022960 IErMin= 9 ErrMin= 2.00D-07 + ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-13 BMatP= 1.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.242D-05 0.277D-05 0.747D-04 0.867D-04 0.591D-03-0.985D-02 + Coeff-Com: 0.675D-01-0.284D+00 0.123D+01 + Coeff: -0.242D-05 0.277D-05 0.747D-04 0.867D-04 0.591D-03-0.985D-02 + Coeff: 0.675D-01-0.284D+00 0.123D+01 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=2.24D-08 MaxDP=1.38D-06 DE=-2.18D-10 OVMax= 1.38D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -39.5728452022972 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.10D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -39.5728452022972 IErMin=10 ErrMin= 1.10D-08 + ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-15 BMatP= 4.92D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D-06 0.221D-06-0.398D-05-0.102D-04-0.407D-04 0.660D-03 + Coeff-Com: -0.515D-02 0.259D-01-0.165D+00 0.114D+01 + Coeff: -0.100D-06 0.221D-06-0.398D-05-0.102D-04-0.407D-04 0.660D-03 + Coeff: -0.515D-02 0.259D-01-0.165D+00 0.114D+01 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=9.20D-10 MaxDP=5.30D-08 DE=-1.14D-12 OVMax= 5.77D-08 + + SCF Done: E(ROHF) = -39.5728452023 A.U. after 10 cycles + NFock= 10 Conv=0.92D-09 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.950786886534D+01 PE=-1.110542591945D+02 EE= 2.231695390120D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 17:10:33 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.86D-04 + Largest core mixing into a valence orbital is 2.23D-05 + Largest valence mixing into a core orbital is 2.06D-04 + Largest core mixing into a valence orbital is 4.15D-05 + Range of M.O.s used for correlation: 2 72 + NBasis= 72 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 71 NOA= 4 NOB= 3 NVA= 67 NVB= 68 + + **** Warning!!: The largest alpha MO coefficient is 0.11865799D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11862694D+02 + + Singles contribution to E2= -0.2633735985D-02 + Leave Link 801 at Tue Mar 26 17:10:34 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33231758 + LASXX= 174447 LTotXX= 174447 LenRXX= 358619 + LTotAB= 184172 MaxLAS= 685008 LenRXY= 0 + NonZer= 533066 LenScr= 1441792 LnRSAI= 685008 + LnScr1= 1441792 LExtra= 0 Total= 3927211 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33231758 + LASXX= 134806 LTotXX= 134806 LenRXX= 261658 + LTotAB= 126852 MaxLAS= 513756 LenRXY= 0 + NonZer= 396464 LenScr= 1179648 LnRSAI= 513756 + LnScr1= 1441792 LExtra= 0 Total= 3396854 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7484289085D-02 E2= -0.2185682300D-01 + alpha-beta T2 = 0.3936480376D-01 E2= -0.1306547644D+00 + beta-beta T2 = 0.2632383959D-02 E2= -0.8003511689D-02 + ANorm= 0.1025210213D+01 + E2 = -0.1631488351D+00 EUMP2 = -0.39735994037395D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.39572845202D+02 E(PMP2)= -0.39735994037D+02 + Leave Link 804 at Tue Mar 26 17:10:35 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5403492. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.21382109D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3992218D-02 conv= 1.00D-05. + RLE energy= -0.1600323110 + E3= -0.18210992D-01 EROMP3= -0.39754205029D+02 + E4(SDQ)= -0.17130961D-02 ROMP4(SDQ)= -0.39755918126D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15996952 E(Corr)= -39.732814719 + NORM(A)= 0.10240631D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5082522D-01 conv= 1.00D-05. + RLE energy= -0.1627660737 + DE(Corr)= -0.17780736 E(CORR)= -39.750652564 Delta=-1.78D-02 + NORM(A)= 0.10250303D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3405033D-01 conv= 1.00D-05. + RLE energy= -0.1756644797 + DE(Corr)= -0.17841256 E(CORR)= -39.751257761 Delta=-6.05D-04 + NORM(A)= 0.10303263D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.2903699D-02 conv= 1.00D-05. + RLE energy= -0.1823758363 + DE(Corr)= -0.18136536 E(CORR)= -39.754210561 Delta=-2.95D-03 + NORM(A)= 0.10337388D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.2993117D-03 conv= 1.00D-05. + RLE energy= -0.1843506511 + DE(Corr)= -0.18306073 E(CORR)= -39.755905930 Delta=-1.70D-03 + NORM(A)= 0.10348272D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.9672484D-03 conv= 1.00D-05. + RLE energy= -0.1832877331 + DE(Corr)= -0.18353745 E(CORR)= -39.756382653 Delta=-4.77D-04 + NORM(A)= 0.10342859D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.5363955D-04 conv= 1.00D-05. + RLE energy= -0.1832978648 + DE(Corr)= -0.18329395 E(CORR)= -39.756139157 Delta= 2.43D-04 + NORM(A)= 0.10342919D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.8248865D-05 conv= 1.00D-05. + RLE energy= -0.1832962094 + DE(Corr)= -0.18329614 E(CORR)= -39.756141344 Delta=-2.19D-06 + NORM(A)= 0.10342910D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.0458161D-05 conv= 1.00D-05. + RLE energy= -0.1832960396 + DE(Corr)= -0.18329594 E(CORR)= -39.756141139 Delta= 2.06D-07 + NORM(A)= 0.10342910D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.6203203D-06 conv= 1.00D-05. + RLE energy= -0.1832959874 + DE(Corr)= -0.18329599 E(CORR)= -39.756141189 Delta=-5.01D-08 + NORM(A)= 0.10342910D+01 + CI/CC converged in 10 iterations to DelEn=-5.01D-08 Conv= 1.00D-07 ErrA1= 9.62D-06 Conv= 1.00D-05 + Largest amplitude= 3.70D-02 + Time for triples= 46.57 seconds. + T4(CCSD)= -0.48693464D-02 + T5(CCSD)= 0.70071609D-04 + CCSD(T)= -0.39760940464D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 17:22:23 2019, MaxMem= 33554432 cpu: 51.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') + (E') (E") (E") (A2') (A1') (E') (E') (A2") (E") + (E") (E') (E') (E') (E') (A1') (A1') (A2") (E') 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0.00556 0.00278 0.00278 0.00000 + 53 5PZ 0.00896 0.00896 0.00000 0.00896 + 54 6D 0 0.00018 0.00009 0.00009 0.00000 + 55 6D+1 0.00060 0.00060 0.00000 0.00060 + 56 6D-1 0.00020 0.00020 0.00000 0.00020 + 57 6D+2 0.00062 0.00031 0.00031 0.00000 + 58 6D-2 0.00062 0.00031 0.00031 0.00000 + 59 4 H 1S 0.26291 0.13145 0.13145 0.00000 + 60 2S 0.48293 0.24147 0.24147 0.00000 + 61 3S 0.09826 0.04913 0.04913 0.00000 + 62 4PX 0.00564 0.00282 0.00282 0.00000 + 63 4PY 0.00249 0.00124 0.00124 0.00000 + 64 4PZ 0.00152 0.00152 0.00000 0.00152 + 65 5PX 0.00489 0.00245 0.00245 0.00000 + 66 5PY 0.00556 0.00278 0.00278 0.00000 + 67 5PZ 0.00896 0.00896 0.00000 0.00896 + 68 6D 0 0.00018 0.00009 0.00009 0.00000 + 69 6D+1 0.00060 0.00060 0.00000 0.00060 + 70 6D-1 0.00020 0.00020 0.00000 0.00020 + 71 6D+2 0.00062 0.00031 0.00031 0.00000 + 72 6D-2 0.00062 0.00031 0.00031 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 5.136924 0.412313 0.412313 0.412313 + 2 H 0.412313 0.525739 -0.031336 -0.031336 + 3 H 0.412313 -0.031336 0.525739 -0.031336 + 4 H 0.412313 -0.031336 -0.031336 0.525739 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.934631 0.010516 0.010516 0.010516 + 2 H 0.010516 0.000672 0.000043 0.000043 + 3 H 0.010516 0.000043 0.000672 0.000043 + 4 H 0.010516 0.000043 0.000043 0.000672 + Mulliken charges and spin densities: + 1 2 + 1 C -0.373862 0.966180 + 2 H 0.124621 0.011273 + 3 H 0.124621 0.011273 + 4 H 0.124621 0.011273 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 29.9060 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.1959 YY= -7.1959 ZZ= -8.9847 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5963 YY= 0.5963 ZZ= -1.1925 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.9231 ZZZ= 0.0000 XYY= 0.0000 + XXY= -0.9231 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.5446 YYYY= -14.5446 ZZZZ= -10.6184 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.8482 XXZZ= -4.6147 YYZZ= -4.6147 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.656591225709D+00 E-N=-1.110542591166D+02 KE= 3.950786886534D+01 + Symmetry A1 KE= 3.648195818683D+01 + Symmetry A2 KE= 5.739276735325D-20 + Symmetry B1 KE= 1.937158823555D+00 + Symmetry B2 KE= 1.088751854958D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1')--O -11.233498 16.020776 + 2 (A1')--O -0.939428 1.251623 + 3 (E')--O -0.582750 0.968579 + 4 (E')--O -0.582750 0.968579 + 5 (A2")--O -0.374519 1.088752 + 6 (A1')--V 0.149985 0.431342 + 7 (E')--V 0.222185 0.423360 + 8 (E')--V 0.222185 0.423360 + 9 (E')--V 0.375104 0.561574 + 10 (E')--V 0.375104 0.561574 + 11 (A2")--V 0.443543 0.974545 + 12 (A1')--V 0.483776 0.856964 + 13 (A1')--V 0.621500 1.508583 + 14 (E')--V 0.663540 1.438346 + 15 (E')--V 0.663540 1.438346 + 16 (E")--V 0.731306 1.005445 + 17 (E")--V 0.731306 1.005445 + 18 (A2')--V 1.026155 1.187338 + 19 (A1')--V 1.067257 1.287293 + 20 (E')--V 1.089532 1.440778 + 21 (E')--V 1.089532 1.440778 + 22 (A2")--V 1.155432 1.406520 + 23 (E")--V 1.267470 1.415759 + 24 (E")--V 1.267470 1.415759 + 25 (E')--V 1.442480 1.734446 + 26 (E')--V 1.442480 1.734446 + 27 (E')--V 1.544652 2.160890 + 28 (E')--V 1.544652 2.160890 + 29 (A1')--V 1.812061 3.240144 + 30 (A1')--V 2.366753 3.713811 + 31 (A2")--V 2.387971 5.075816 + 32 (E')--V 2.537767 3.414847 + 33 (E')--V 2.537767 3.414847 + 34 (E')--V 2.842294 4.625056 + 35 (E')--V 2.842294 4.625056 + 36 (E")--V 2.908059 3.614323 + 37 (E")--V 2.908059 3.614323 + 38 (A2')--V 3.162039 3.726635 + 39 (A2")--V 3.193246 3.754004 + 40 (E')--V 3.220119 4.124610 + 41 (E')--V 3.231728 4.124610 + 42 (A1')--V 3.231728 4.242092 + 43 (E")--V 3.276811 3.962681 + 44 (E")--V 3.276811 3.962681 + 45 (A1")--V 3.494679 3.761898 + 46 (A1')--V 3.535938 4.135222 + 47 (E')--V 3.682026 4.752749 + 48 (E')--V 3.682026 4.752749 + 49 (E")--V 3.910977 4.362701 + 50 (E")--V 3.910977 4.362701 + 51 (E')--V 3.952371 4.390573 + 52 (E')--V 3.952371 4.390573 + 53 (A2')--V 4.163020 4.500694 + 54 (A1')--V 4.210127 4.629607 + 55 (A2")--V 4.217176 4.701147 + 56 (E')--V 4.273553 4.829324 + 57 (E')--V 4.273553 4.829324 + 58 (E")--V 4.400851 4.790064 + 59 (E")--V 4.400851 4.790064 + 60 (A2")--V 4.992455 5.399876 + 61 (E')--V 5.171916 6.142924 + 62 (E')--V 5.171916 6.142924 + 63 (A1')--V 5.200726 8.033398 + 64 (E')--V 5.214167 5.885415 + 65 (E')--V 5.214167 5.885415 + 66 (E")--V 5.292222 5.933673 + 67 (E")--V 5.292222 5.933673 + 68 (A1')--V 5.903292 7.016594 + 69 (E')--V 6.020792 7.127270 + 70 (E')--V 6.020792 7.127270 + 71 (A2')--V 6.547647 7.158662 + 72 (A1')--V 13.251319 30.383654 + Total kinetic energy from orbitals= 4.059662072030D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.551839 -0.551839 1.103678 + 2 Atom -0.065728 0.061580 0.004148 + 3 Atom 0.029753 -0.033901 0.004148 + 4 Atom 0.029753 -0.033901 0.004148 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom -0.055126 0.000000 0.000000 + 4 Atom 0.055126 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.5518 -74.052 -26.423 -24.701 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.5518 -74.052 -26.423 -24.701 0.0000 1.0000 0.0000 + Bcc 1.1037 148.103 52.847 49.402 0.0000 0.0000 1.0000 + + Baa -0.0657 -35.069 -12.514 -11.698 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0041 2.213 0.790 0.738 0.0000 0.0000 1.0000 + Bcc 0.0616 32.856 11.724 10.960 0.0000 1.0000 0.0000 + + Baa -0.0657 -35.069 -12.514 -11.698 0.5000 0.8660 0.0000 + 3 H(1) Bbb 0.0041 2.213 0.790 0.738 0.0000 0.0000 1.0000 + Bcc 0.0616 32.856 11.724 10.960 0.8660 -0.5000 0.0000 + + Baa -0.0657 -35.069 -12.514 -11.698 -0.5000 0.8660 0.0000 + 4 H(1) Bbb 0.0041 2.213 0.790 0.738 0.0000 0.0000 1.0000 + Bcc 0.0616 32.856 11.724 10.960 0.8660 0.5000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 17:22:23 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H3(2)\LOOS\26-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\H,1,1.08130823\H,1 + ,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES64L-G09Re + vD.01\State=2-A2"\HF=-39.5728452\MP2=-39.735994\MP3=-39.754205\PUHF=-3 + 9.5728452\PMP2-0=-39.735994\MP4SDQ=-39.7559181\CCSD=-39.7561412\CCSD(T + )=-39.7609405\RMSD=9.197e-10\PG=D03H [O(C1),3C2(H1)]\\@ + + + THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW + IGNORANCE IN THE TRADITIONAL SENSE, + BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. + + -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 + Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. + File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 17:22:23 2019. diff --git a/G09/Molecules/VTZ/CH3.xyz b/G09/Molecules/VTZ/CH3.xyz new file mode 100644 index 0000000..0ba6f79 --- /dev/null +++ b/G09/Molecules/VTZ/CH3.xyz @@ -0,0 +1,7 @@ +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/G09/Molecules/VTZ/CH3Cl.inp b/G09/Molecules/VTZ/CH3Cl.inp new file mode 100644 index 0000000..213d057 --- /dev/null +++ b/G09/Molecules/VTZ/CH3Cl.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/G09/Molecules/VTZ/CH3Cl.out b/G09/Molecules/VTZ/CH3Cl.out new file mode 100644 index 0000000..efb1548 --- /dev/null +++ b/G09/Molecules/VTZ/CH3Cl.out @@ -0,0 +1,7070 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3Cl.inp + Output=CH3Cl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189707.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189708. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 17:22:24 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + Cl 1 CCl + H 1 CH 2 HCCl + H 1 CH 2 HCCl 3 120. 0 + H 1 CH 2 HCCl 3 240. 0 + Variables: + CCl 1.79886 + CH 1.08881 + HCCl 108.3078 + + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 35 1 1 1 + AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 + NucSpn= 0 3 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 17:22:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.798856 + 3 1 0 1.033698 0.000000 -0.342019 + 4 1 0 -0.516849 -0.895209 -0.342019 + 5 1 0 -0.516849 0.895209 -0.342019 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 Cl 1.798856 0.000000 + 3 H 1.088811 2.377369 0.000000 + 4 H 1.088811 2.377369 1.790418 0.000000 + 5 H 1.088811 2.377369 1.790418 1.790418 0.000000 + Stoichiometry CH3Cl + Framework group C3V[C3(CCl),3SGV(H)] + Deg. of freedom 3 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.136712 + 2 17 0 0.000000 0.000000 0.662145 + 3 1 0 0.000000 1.033698 -1.478731 + 4 1 0 0.895209 -0.516849 -1.478731 + 5 1 0 -0.895209 -0.516849 -1.478731 + --------------------------------------------------------------------- + Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532 + Leave Link 202 at Tue Mar 26 17:22:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 110 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.148073696472 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.148073696472 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.148073696472 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.148073696472 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.148073696472 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.148073696472 + 0.7610000000D+00 0.1000000000D+01 + Atom Cl2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 1.251272403095 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 1.251272403095 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 1.251272403095 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.251272403095 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 1.251272403095 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 1.251272403095 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 1.251272403095 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 1.251272403095 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 1.251272403095 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 1.251272403095 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 1.251272403095 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 1.251272403095 + 0.7060000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 3 bf 65 - 65 0.000000000000 1.953407058067 -2.794396224594 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 24 S 1 bf 66 - 66 0.000000000000 1.953407058067 -2.794396224594 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 25 S 1 bf 67 - 67 0.000000000000 1.953407058067 -2.794396224594 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 26 P 1 bf 68 - 70 0.000000000000 1.953407058067 -2.794396224594 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 27 P 1 bf 71 - 73 0.000000000000 1.953407058067 -2.794396224594 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 28 D 1 bf 74 - 78 0.000000000000 1.953407058067 -2.794396224594 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 29 S 3 bf 79 - 79 1.691700136218 -0.976703529034 -2.794396224594 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 30 S 1 bf 80 - 80 1.691700136218 -0.976703529034 -2.794396224594 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 31 S 1 bf 81 - 81 1.691700136218 -0.976703529034 -2.794396224594 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 32 P 1 bf 82 - 84 1.691700136218 -0.976703529034 -2.794396224594 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 33 P 1 bf 85 - 87 1.691700136218 -0.976703529034 -2.794396224594 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 34 D 1 bf 88 - 92 1.691700136218 -0.976703529034 -2.794396224594 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 35 S 3 bf 93 - 93 -1.691700136218 -0.976703529034 -2.794396224594 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 36 S 1 bf 94 - 94 -1.691700136218 -0.976703529034 -2.794396224594 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 37 S 1 bf 95 - 95 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 38 P 1 bf 96 - 98 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 39 P 1 bf 99 - 101 -1.691700136218 -0.976703529034 -2.794396224594 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 40 D 1 bf 102 - 106 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1057000000D+01 0.1000000000D+01 + There are 77 symmetry adapted cartesian basis functions of A' symmetry. + There are 42 symmetry adapted cartesian basis functions of A" symmetry. + There are 67 symmetry adapted basis functions of A' symmetry. + There are 39 symmetry adapted basis functions of A" symmetry. + 106 basis functions, 197 primitive gaussians, 119 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.9927639643 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 17:22:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 106 RedAO= T EigKep= 1.81D-03 NBF= 67 39 + NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 + Leave Link 302 at Tue Mar 26 17:22:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 17:22:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -498.808698607016 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) + (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) + (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A2) (A1) (E) (E) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 17:22:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=24352791. + IVT= 62927 IEndB= 62927 NGot= 33554432 MDV= 17294150 + LenX= 17294150 LenY= 17279548 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -499.048238093571 + DIIS: error= 6.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -499.048238093571 IErMin= 1 ErrMin= 6.06D-02 + ErrMax= 6.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-01 BMatP= 2.41D-01 + IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.689 Goal= None Shift= 0.000 + GapD= 0.689 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.32D-03 MaxDP=6.24D-02 OVMax= 1.35D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -499.130609471256 Delta-E= -0.082371377685 Rises=F Damp=F + DIIS: error= 1.79D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -499.130609471256 IErMin= 2 ErrMin= 1.79D-02 + ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-02 BMatP= 2.41D-01 + IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01 + Coeff-Com: 0.138D+00 0.862D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.114D+00 0.886D+00 + Gap= 0.586 Goal= None Shift= 0.000 + RMSDP=8.63D-04 MaxDP=2.54D-02 DE=-8.24D-02 OVMax= 5.15D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -499.145234236755 Delta-E= -0.014624765499 Rises=F Damp=F + DIIS: error= 4.70D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -499.145234236755 IErMin= 3 ErrMin= 4.70D-03 + ErrMax= 4.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-03 BMatP= 1.88D-02 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.70D-02 + Coeff-Com: -0.177D-01 0.231D+00 0.786D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.169D-01 0.221D+00 0.796D+00 + Gap= 0.568 Goal= None Shift= 0.000 + RMSDP=2.63D-04 MaxDP=8.12D-03 DE=-1.46D-02 OVMax= 1.93D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -499.147495062544 Delta-E= -0.002260825789 Rises=F Damp=F + DIIS: error= 6.77D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -499.147495062544 IErMin= 4 ErrMin= 6.77D-04 + ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.26D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03 + Coeff-Com: -0.165D-02-0.261D-01 0.121D-01 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.164D-02-0.259D-01 0.120D-01 0.102D+01 + Gap= 0.566 Goal= None Shift= 0.000 + RMSDP=4.17D-05 MaxDP=8.93D-04 DE=-2.26D-03 OVMax= 2.35D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -499.147534303613 Delta-E= -0.000039241069 Rises=F Damp=F + DIIS: error= 1.47D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -499.147534303613 IErMin= 5 ErrMin= 1.47D-04 + ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.80D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 + Coeff-Com: 0.114D-02-0.151D-01-0.491D-01-0.878D-01 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.114D-02-0.151D-01-0.491D-01-0.877D-01 0.115D+01 + Gap= 0.565 Goal= None Shift= 0.000 + RMSDP=1.81D-05 MaxDP=4.64D-04 DE=-3.92D-05 OVMax= 1.09D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -499.147538200896 Delta-E= -0.000003897283 Rises=F Damp=F + DIIS: error= 3.20D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -499.147538200896 IErMin= 6 ErrMin= 3.20D-05 + ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 1.60D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D-03 0.366D-02 0.915D-02-0.241D-01-0.221D+00 0.123D+01 + Coeff: -0.120D-03 0.366D-02 0.915D-02-0.241D-01-0.221D+00 0.123D+01 + Gap= 0.565 Goal= None Shift= 0.000 + RMSDP=5.04D-06 MaxDP=1.28D-04 DE=-3.90D-06 OVMax= 3.18D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -499.147538435762 Delta-E= -0.000000234865 Rises=F Damp=F + DIIS: error= 9.37D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -499.147538435762 IErMin= 7 ErrMin= 9.37D-06 + ErrMax= 9.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 7.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.246D-04 0.499D-03 0.183D-02 0.502D-02-0.529D-01-0.326D-01 + Coeff-Com: 0.108D+01 + Coeff: -0.246D-04 0.499D-03 0.183D-02 0.502D-02-0.529D-01-0.326D-01 + Coeff: 0.108D+01 + Gap= 0.565 Goal= None Shift= 0.000 + RMSDP=1.27D-06 MaxDP=2.51D-05 DE=-2.35D-07 OVMax= 7.63D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -499.147538454058 Delta-E= -0.000000018297 Rises=F Damp=F + DIIS: error= 2.87D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -499.147538454058 IErMin= 8 ErrMin= 2.87D-06 + ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-10 BMatP= 6.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-04-0.262D-03-0.366D-03 0.389D-02 0.165D-01-0.144D+00 + Coeff-Com: -0.224D-01 0.115D+01 + Coeff: -0.109D-04-0.262D-03-0.366D-03 0.389D-02 0.165D-01-0.144D+00 + Coeff: -0.224D-01 0.115D+01 + Gap= 0.565 Goal= None Shift= 0.000 + RMSDP=4.69D-07 MaxDP=9.13D-06 DE=-1.83D-08 OVMax= 3.34D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -499.147538456236 Delta-E= -0.000000002178 Rises=F Damp=F + DIIS: error= 3.85D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -499.147538456236 IErMin= 9 ErrMin= 3.85D-07 + ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 7.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-05 0.647D-04 0.508D-04-0.170D-02-0.170D-02 0.432D-01 + Coeff-Com: -0.408D-01-0.313D+00 0.131D+01 + Coeff: 0.421D-05 0.647D-04 0.508D-04-0.170D-02-0.170D-02 0.432D-01 + Coeff: -0.408D-01-0.313D+00 0.131D+01 + Gap= 0.565 Goal= None Shift= 0.000 + RMSDP=7.96D-08 MaxDP=1.42D-06 DE=-2.18D-09 OVMax= 4.75D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -499.147538456294 Delta-E= -0.000000000058 Rises=F Damp=F + DIIS: error= 4.05D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -499.147538456294 IErMin=10 ErrMin= 4.05D-08 + ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 1.89D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.504D-06-0.575D-05 0.268D-05 0.206D-03-0.271D-04-0.458D-02 + Coeff-Com: 0.627D-02 0.319D-01-0.209D+00 0.118D+01 + Coeff: -0.504D-06-0.575D-05 0.268D-05 0.206D-03-0.271D-04-0.458D-02 + Coeff: 0.627D-02 0.319D-01-0.209D+00 0.118D+01 + Gap= 0.565 Goal= None Shift= 0.000 + RMSDP=6.23D-09 MaxDP=1.25D-07 DE=-5.79D-11 OVMax= 3.08D-07 + + SCF Done: E(ROHF) = -499.147538456 A.U. after 10 cycles + NFock= 10 Conv=0.62D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.990573336445D+02 PE=-1.288576607743D+03 EE= 2.393789716780D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 17:22:28 2019, MaxMem= 33554432 cpu: 2.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.98D-04 + Largest core mixing into a valence orbital is 1.19D-04 + Largest valence mixing into a core orbital is 3.98D-04 + Largest core mixing into a valence orbital is 1.19D-04 + Range of M.O.s used for correlation: 7 106 + NBasis= 106 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 100 NOA= 7 NOB= 7 NVA= 93 NVB= 93 + + **** Warning!!: The largest alpha MO coefficient is 0.11666606D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11666606D+02 + + Singles contribution to E2= -0.3621719870D-14 + Leave Link 801 at Tue Mar 26 17:22:29 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33055596 + LASXX= 1663849 LTotXX= 1663849 LenRXX= 3390323 + LTotAB= 1726474 MaxLAS= 4069800 LenRXY= 0 + NonZer= 5054172 LenScr= 7929856 LnRSAI= 4069800 + LnScr1= 6553600 LExtra= 0 Total= 21943579 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33055596 + LASXX= 1663849 LTotXX= 1663849 LenRXX= 3157282 + LTotAB= 1493433 MaxLAS= 4069800 LenRXY= 0 + NonZer= 4821131 LenScr= 7929856 LnRSAI= 4069800 + LnScr1= 6553600 LExtra= 0 Total= 21710538 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1534081874D-01 E2= -0.4201130276D-01 + alpha-beta T2 = 0.9453968947D-01 E2= -0.2884611162D+00 + beta-beta T2 = 0.1534081874D-01 E2= -0.4201130276D-01 + ANorm= 0.1060764501D+01 + E2 = -0.3724837217D+00 EUMP2 = -0.49952002217799D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.49914753846D+03 E(PMP2)= -0.49952002218D+03 + Leave Link 804 at Tue Mar 26 17:22:36 2019, MaxMem= 33554432 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=24291494. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.39470657D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.3858283D-02 conv= 1.00D-05. + RLE energy= -0.3632548682 + E3= -0.30007335D-01 EROMP3= -0.49955002951D+03 + E4(SDQ)= -0.11310916D-02 ROMP4(SDQ)= -0.49955116060D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.36302040 E(Corr)= -499.51055886 + NORM(A)= 0.10573583D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.3348255D-01 conv= 1.00D-05. + RLE energy= -0.3715435172 + DE(Corr)= -0.39252918 E(CORR)= -499.54006764 Delta=-2.95D-02 + NORM(A)= 0.10600624D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3869080D-01 conv= 1.00D-05. + RLE energy= -0.3889913398 + DE(Corr)= -0.39486274 E(CORR)= -499.54240120 Delta=-2.33D-03 + NORM(A)= 0.10668422D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6342485D-01 conv= 1.00D-05. + RLE energy= -0.4013861277 + DE(Corr)= -0.39910541 E(CORR)= -499.54664387 Delta=-4.24D-03 + NORM(A)= 0.10727185D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1156526D-02 conv= 1.00D-05. + RLE energy= -0.4031811494 + DE(Corr)= -0.40265523 E(CORR)= -499.55019369 Delta=-3.55D-03 + NORM(A)= 0.10736747D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.3106288D-03 conv= 1.00D-05. + RLE energy= -0.4031303338 + DE(Corr)= -0.40313932 E(CORR)= -499.55067778 Delta=-4.84D-04 + NORM(A)= 0.10736655D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.5790202D-04 conv= 1.00D-05. + RLE energy= -0.4031285057 + DE(Corr)= -0.40312836 E(CORR)= -499.55066682 Delta= 1.10D-05 + NORM(A)= 0.10736672D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.9844603D-04 conv= 1.00D-05. + RLE energy= -0.4031295616 + DE(Corr)= -0.40313029 E(CORR)= -499.55066874 Delta=-1.92D-06 + NORM(A)= 0.10736667D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.1647290D-05 conv= 1.00D-05. + RLE energy= -0.4031292156 + DE(Corr)= -0.40312924 E(CORR)= -499.55066770 Delta= 1.05D-06 + NORM(A)= 0.10736666D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2683273D-05 conv= 1.00D-05. + RLE energy= -0.4031293642 + DE(Corr)= -0.40312939 E(CORR)= -499.55066785 Delta=-1.51D-07 + NORM(A)= 0.10736666D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.4711758D-06 conv= 1.00D-05. + RLE energy= -0.4031293429 + DE(Corr)= -0.40312934 E(CORR)= -499.55066779 Delta= 5.61D-08 + NORM(A)= 0.10736666D+01 + CI/CC converged in 11 iterations to DelEn= 5.61D-08 Conv= 1.00D-07 ErrA1= 6.47D-06 Conv= 1.00D-05 + Largest amplitude= 4.26D-02 + Time for triples= 143.63 seconds. + T4(CCSD)= -0.15529185D-01 + T5(CCSD)= 0.29277184D-03 + CCSD(T)= -0.49956590421D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 17:40:21 2019, MaxMem= 33554432 cpu: 184.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) + (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) + (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) + (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) + (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A2) (A1) (E) (E) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -104.82240 -11.29304 -10.54734 -8.01416 -8.01236 + Alpha occ. eigenvalues -- -8.01236 -1.12208 -0.91482 -0.61619 -0.61619 + Alpha occ. eigenvalues -- -0.54063 -0.43455 -0.43455 + Alpha virt. eigenvalues -- 0.13062 0.19233 0.20289 0.20289 0.37096 + Alpha virt. eigenvalues -- 0.37624 0.37624 0.46737 0.51814 0.51814 + Alpha virt. eigenvalues -- 0.56619 0.56619 0.61114 0.63840 0.63840 + Alpha virt. eigenvalues -- 0.68806 0.68806 0.68882 0.87193 0.96412 + Alpha virt. eigenvalues -- 0.96412 1.03990 1.14406 1.15459 1.15459 + Alpha virt. eigenvalues -- 1.24606 1.27863 1.27863 1.33061 1.49685 + Alpha virt. eigenvalues -- 1.49685 1.53893 1.53893 1.76151 2.23512 + Alpha virt. eigenvalues -- 2.23512 2.24701 2.29051 2.29051 2.31290 + Alpha virt. eigenvalues -- 2.31290 2.42303 2.42705 2.50020 2.53350 + Alpha virt. eigenvalues -- 2.53350 2.58279 2.59467 2.59467 2.68712 + Alpha virt. eigenvalues -- 2.68712 2.69529 2.98940 3.03291 3.03291 + Alpha virt. eigenvalues -- 3.09562 3.23578 3.23578 3.36082 3.36082 + Alpha virt. eigenvalues -- 3.42198 3.42198 3.56732 3.64307 3.69598 + Alpha virt. eigenvalues -- 3.69598 3.78157 3.90833 3.90833 4.09459 + Alpha virt. eigenvalues -- 4.09731 4.09731 4.20878 4.28138 4.28138 + Alpha virt. eigenvalues -- 4.32845 4.39784 4.39784 4.50999 4.80605 + Alpha virt. eigenvalues -- 5.05322 5.05322 5.25894 5.33577 5.33577 + Alpha virt. eigenvalues -- 5.47456 5.51546 5.51546 5.53722 5.63247 + Alpha virt. eigenvalues -- 6.14961 6.14961 13.10484 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (A1)--O (A1)--O (E)--O + Eigenvalues -- -104.82240 -11.29304 -10.54734 -8.01416 -8.01236 + 1 1 C 1S 0.00000 0.97889 -0.00018 0.00006 0.00000 + 2 2S -0.00001 -0.00699 0.00024 -0.00038 0.00000 + 3 3S 0.00001 0.04111 -0.00015 0.00041 0.00000 + 4 4S 0.00001 0.00502 -0.00042 -0.00334 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 7 5PZ 0.00001 0.00120 -0.00003 0.00020 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00004 + 10 6PZ -0.00004 -0.00231 0.00104 -0.00261 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 13 7PZ 0.00000 -0.00076 -0.00024 -0.00155 0.00000 + 14 8D 0 0.00000 -0.00035 0.00015 -0.00019 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00003 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00002 -0.00119 0.00034 -0.00117 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00074 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00023 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 -0.00001 0.00024 0.00000 0.00005 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00003 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00006 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 -0.00065 0.00000 0.00009 0.00000 + 31 2 Cl 1S 0.99953 -0.00002 -0.28119 -0.00128 0.00000 + 32 2S 0.00196 0.00031 0.97851 0.00518 0.00000 + 33 3S 0.00017 0.00048 -0.00761 -0.00039 0.00000 + 34 4S -0.00041 -0.00040 0.07970 -0.00130 0.00000 + 35 5S -0.00006 0.00091 0.00260 0.00370 0.00000 + 36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PY 0.00000 0.00000 0.00000 0.00000 0.97339 + 38 6PZ -0.00006 -0.00001 -0.00382 0.97211 0.00000 + 39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PY 0.00000 0.00000 0.00000 0.00000 -0.00536 + 41 7PZ -0.00006 -0.00137 0.00101 -0.00808 0.00000 + 42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8PY 0.00000 0.00000 0.00000 0.00000 0.05745 + 44 8PZ 0.00005 0.00021 -0.00132 0.06068 0.00000 + 45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9PY 0.00000 0.00000 0.00000 0.00000 0.00164 + 47 9PZ 0.00002 -0.00035 -0.00037 0.00056 0.00000 + 48 10D 0 0.00001 0.00009 0.00055 -0.00086 0.00000 + 49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00062 + 51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D 0 0.00002 0.00083 -0.00063 0.00170 0.00000 + 54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00053 + 56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 12F 0 -0.00001 -0.00019 0.00007 -0.00021 0.00000 + 59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 61 12F+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 3 H 1S 0.00000 0.00014 -0.00001 -0.00008 -0.00001 + 66 2S -0.00001 -0.00103 0.00028 0.00004 0.00019 + 67 3S 0.00000 -0.00085 -0.00010 0.00023 -0.00023 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 4PY 0.00000 0.00027 -0.00002 0.00002 0.00000 + 70 4PZ 0.00000 -0.00011 -0.00001 0.00002 0.00001 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 5PY 0.00000 0.00046 -0.00011 0.00016 -0.00019 + 73 5PZ 0.00000 -0.00010 -0.00003 0.00025 -0.00035 + 74 6D 0 0.00000 0.00009 -0.00006 0.00013 -0.00008 + 75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 6D-1 0.00000 0.00011 0.00002 -0.00005 0.00004 + 77 6D+2 0.00000 0.00016 -0.00002 0.00004 -0.00003 + 78 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 4 H 1S 0.00000 0.00014 -0.00001 -0.00008 0.00000 + 80 2S -0.00001 -0.00103 0.00028 0.00004 -0.00009 + 81 3S 0.00000 -0.00085 -0.00010 0.00023 0.00012 + 82 4PX 0.00000 0.00023 -0.00002 0.00002 0.00000 + 83 4PY 0.00000 -0.00013 0.00001 -0.00001 0.00000 + 84 4PZ 0.00000 -0.00011 -0.00001 0.00002 0.00000 + 85 5PX 0.00000 0.00040 -0.00009 0.00014 0.00015 + 86 5PY 0.00000 -0.00023 0.00005 -0.00008 0.00006 + 87 5PZ 0.00000 -0.00010 -0.00003 0.00025 0.00018 + 88 6D 0 0.00000 0.00009 -0.00006 0.00013 0.00004 + 89 6D+1 0.00000 0.00010 0.00002 -0.00005 -0.00004 + 90 6D-1 0.00000 -0.00006 -0.00001 0.00003 -0.00002 + 91 6D+2 0.00000 -0.00008 0.00001 -0.00002 -0.00004 + 92 6D-2 0.00000 0.00014 -0.00002 0.00003 -0.00001 + 93 5 H 1S 0.00000 0.00014 -0.00001 -0.00008 0.00000 + 94 2S -0.00001 -0.00103 0.00028 0.00004 -0.00009 + 95 3S 0.00000 -0.00085 -0.00010 0.00023 0.00012 + 96 4PX 0.00000 -0.00023 0.00002 -0.00002 0.00000 + 97 4PY 0.00000 -0.00013 0.00001 -0.00001 0.00000 + 98 4PZ 0.00000 -0.00011 -0.00001 0.00002 0.00000 + 99 5PX 0.00000 -0.00040 0.00009 -0.00014 -0.00015 + 100 5PY 0.00000 -0.00023 0.00005 -0.00008 0.00006 + 101 5PZ 0.00000 -0.00010 -0.00003 0.00025 0.00018 + 102 6D 0 0.00000 0.00009 -0.00006 0.00013 0.00004 + 103 6D+1 0.00000 -0.00010 -0.00002 0.00005 0.00004 + 104 6D-1 0.00000 -0.00006 -0.00001 0.00003 -0.00002 + 105 6D+2 0.00000 -0.00008 0.00001 -0.00002 -0.00004 + 106 6D-2 0.00000 -0.00014 0.00002 -0.00003 0.00001 + 6 7 8 9 10 + (E)--O (A1)--O (A1)--O (E)--O (E)--O + Eigenvalues -- -8.01236 -1.12208 -0.91482 -0.61619 -0.61619 + 1 1 C 1S 0.00000 -0.09827 -0.14820 0.00000 0.00000 + 2 2S 0.00000 0.24010 0.36855 0.00000 0.00000 + 3 3S 0.00000 0.04823 0.08040 0.00000 0.00000 + 4 4S 0.00000 0.06103 0.16924 0.00000 0.00000 + 5 5PX -0.00003 0.00000 0.00000 0.00000 0.23204 + 6 5PY 0.00000 0.00000 0.00000 0.23204 0.00000 + 7 5PZ 0.00000 0.03325 -0.05811 0.00000 0.00000 + 8 6PX 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0.00262 0.00000 + 97 4PY 0.00241 0.00121 0.00121 0.00000 + 98 4PZ 0.00150 0.00075 0.00075 0.00000 + 99 5PX 0.00642 0.00321 0.00321 0.00000 + 100 5PY 0.00739 0.00370 0.00370 0.00000 + 101 5PZ 0.00711 0.00355 0.00355 0.00000 + 102 6D 0 0.00029 0.00014 0.00014 0.00000 + 103 6D+1 0.00055 0.00028 0.00028 0.00000 + 104 6D-1 0.00021 0.00010 0.00010 0.00000 + 105 6D+2 0.00062 0.00031 0.00031 0.00000 + 106 6D-2 0.00056 0.00028 0.00028 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 4.646818 0.238843 0.418786 0.418786 0.418786 + 2 Cl 0.238843 17.078003 -0.035648 -0.035648 -0.035648 + 3 H 0.418786 -0.035648 0.558465 -0.029455 -0.029455 + 4 H 0.418786 -0.035648 -0.029455 0.558465 -0.029455 + 5 H 0.418786 -0.035648 -0.029455 -0.029455 0.558465 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.142020 0.000000 + 2 Cl -0.209902 0.000000 + 3 H 0.117307 0.000000 + 4 H 0.117307 0.000000 + 5 H 0.117307 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.209902 0.000000 + 2 Cl -0.209902 0.000000 + Electronic spatial extent (au): = 132.2819 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.1825 Tot= 2.1825 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.9286 YY= -19.9286 ZZ= -18.1227 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.6020 YY= -0.6020 ZZ= 1.2039 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.8109 ZZZ= 1.4655 XYY= 0.0000 + XXY= -0.8109 XXZ= -1.0304 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.0304 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -28.1003 YYYY= -28.1003 ZZZZ= -117.1766 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2406 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.3668 XXZZ= -24.2677 YYZZ= -24.2677 + XXYZ= 1.2406 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.099276396429D+01 E-N=-1.288576608140D+03 KE= 4.990573336445D+02 + Symmetry A' KE= 4.512591894290D+02 + Symmetry A" KE= 4.779814421545D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -104.822403 137.134681 + 2 (A1)--O -11.293037 16.022443 + 3 (A1)--O -10.547340 21.789304 + 4 (A1)--O -8.014159 20.619065 + 5 (E)--O -8.012357 20.657861 + 6 (E)--O -8.012357 20.657861 + 7 (A1)--O -1.122083 2.398029 + 8 (A1)--O -0.914819 1.849820 + 9 (E)--O -0.616189 1.063718 + 10 (E)--O -0.616189 1.063718 + 11 (A1)--O -0.540628 1.917181 + 12 (E)--O -0.434552 2.177493 + 13 (E)--O -0.434552 2.177493 + 14 (A1)--V 0.130625 0.600869 + 15 (A1)--V 0.192328 1.276974 + 16 (E)--V 0.202887 0.441742 + 17 (E)--V 0.202887 0.441742 + 18 (A1)--V 0.370963 0.996467 + 19 (E)--V 0.376241 0.665724 + 20 (E)--V 0.376241 0.665724 + 21 (A1)--V 0.467375 1.612315 + 22 (E)--V 0.518140 1.317711 + 23 (E)--V 0.518140 1.317711 + 24 (E)--V 0.566187 1.276796 + 25 (E)--V 0.566187 1.276796 + 26 (A1)--V 0.611136 1.558495 + 27 (E)--V 0.638400 1.327153 + 28 (E)--V 0.638400 1.327153 + 29 (E)--V 0.688056 1.366484 + 30 (E)--V 0.688056 1.366484 + 31 (A1)--V 0.688822 1.694116 + 32 (A1)--V 0.871929 1.857471 + 33 (E)--V 0.964120 1.494008 + 34 (E)--V 0.964120 1.494008 + 35 (A2)--V 1.039897 1.223740 + 36 (A1)--V 1.144060 2.373593 + 37 (E)--V 1.154586 1.577467 + 38 (E)--V 1.154586 1.577467 + 39 (A1)--V 1.246059 2.085741 + 40 (E)--V 1.278627 1.647400 + 41 (E)--V 1.278627 1.647400 + 42 (A1)--V 1.330609 1.964481 + 43 (E)--V 1.496849 2.080321 + 44 (E)--V 1.496849 2.080321 + 45 (E)--V 1.538929 2.045788 + 46 (E)--V 1.538929 2.045788 + 47 (A1)--V 1.761513 3.214127 + 48 (E)--V 2.235122 3.675385 + 49 (E)--V 2.235122 3.675385 + 50 (A1)--V 2.247006 3.615980 + 51 (E)--V 2.290510 3.733239 + 52 (E)--V 2.290510 3.733239 + 53 (E)--V 2.312904 3.699062 + 54 (E)--V 2.312904 3.699062 + 55 (A1)--V 2.423032 3.208913 + 56 (A2)--V 2.427046 3.175691 + 57 (A1)--V 2.500200 5.292384 + 58 (E)--V 2.533505 3.588574 + 59 (E)--V 2.533505 3.588574 + 60 (A1)--V 2.582794 5.790799 + 61 (E)--V 2.594668 7.244026 + 62 (E)--V 2.594668 7.244026 + 63 (E)--V 2.687122 4.884814 + 64 (E)--V 2.687122 4.884814 + 65 (A1)--V 2.695287 4.272719 + 66 (A1)--V 2.989403 5.101973 + 67 (E)--V 3.032910 4.450827 + 68 (E)--V 3.032910 4.450827 + 69 (A2)--V 3.095620 3.635572 + 70 (E)--V 3.235775 4.076879 + 71 (E)--V 3.235775 4.076879 + 72 (E)--V 3.360824 4.590191 + 73 (E)--V 3.360824 4.590191 + 74 (E)--V 3.421980 4.402664 + 75 (E)--V 3.421980 4.402664 + 76 (A2)--V 3.567319 3.923405 + 77 (A1)--V 3.643070 5.028768 + 78 (E)--V 3.695977 4.505757 + 79 (E)--V 3.695977 4.505757 + 80 (A1)--V 3.781574 4.715559 + 81 (E)--V 3.908329 4.552067 + 82 (E)--V 3.908329 4.552067 + 83 (A1)--V 4.094588 5.001539 + 84 (E)--V 4.097311 4.684500 + 85 (E)--V 4.097311 4.684500 + 86 (A1)--V 4.208785 7.511114 + 87 (E)--V 4.281383 4.795499 + 88 (E)--V 4.281383 4.795499 + 89 (A2)--V 4.328450 4.710365 + 90 (E)--V 4.397842 4.925547 + 91 (E)--V 4.397842 4.925547 + 92 (A1)--V 4.509995 5.001478 + 93 (A1)--V 4.806048 7.122201 + 94 (E)--V 5.053218 5.872933 + 95 (E)--V 5.053218 5.872933 + 96 (A1)--V 5.258937 7.365183 + 97 (E)--V 5.335771 6.075484 + 98 (E)--V 5.335771 6.075484 + 99 (A1)--V 5.474560 9.666954 + 100 (E)--V 5.515461 6.197961 + 101 (E)--V 5.515461 6.197961 + 102 (A2)--V 5.537218 6.091623 + 103 (A1)--V 5.632471 9.894165 + 104 (E)--V 6.149607 7.305338 + 105 (E)--V 6.149607 7.305338 + 106 (A1)--V 13.104843 30.286698 + Total kinetic energy from orbitals= 4.990573336445D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 17:40:21 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H3Cl1\LOOS\26-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\Cl,1,1.79885648\H, + 1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120.,0\H,1,1 + .08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\ + HF=-499.1475385\MP2=-499.5200222\MP3=-499.5500295\PUHF=-499.1475385\PM + P2-0=-499.5200222\MP4SDQ=-499.5511606\CCSD=-499.5506678\CCSD(T)=-499.5 + 659042\RMSD=6.230e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@ + + + In the beginning the Universe was created. + This has made a lot of people very angry + and been widely regarded as a bad move. + -D.Adams + Job cpu time: 0 days 0 hours 3 minutes 13.6 seconds. + File lengths (MBytes): RWF= 287 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 17:40:21 2019. diff --git a/G09/Molecules/VTZ/CH3Cl.xyz b/G09/Molecules/VTZ/CH3Cl.xyz new file mode 100644 index 0000000..388aac6 --- /dev/null +++ b/G09/Molecules/VTZ/CH3Cl.xyz @@ -0,0 +1,10 @@ +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/G09/Molecules/VTZ/CH3SH.inp b/G09/Molecules/VTZ/CH3SH.inp new file mode 100644 index 0000000..7b63587 --- /dev/null +++ b/G09/Molecules/VTZ/CH3SH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Molecules/VTZ/CH3SH.out b/G09/Molecules/VTZ/CH3SH.out new file mode 100644 index 0000000..6ec2d0f --- /dev/null +++ b/G09/Molecules/VTZ/CH3SH.out @@ -0,0 +1,8693 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3SH.inp + Output=CH3SH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189787.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189788. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 17:40:21 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 17:40:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Tue Mar 26 17:40:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 118 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 -0.090635670085 2.193060453655 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 -0.090635670085 2.193060453655 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 -0.090635670085 2.193060453655 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 -0.090635670085 2.193060453655 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 -0.090635670085 2.193060453655 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 -0.090635670085 2.193060453655 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom S2 Shell 11 S 11 bf 31 - 31 -0.090635670085 -1.263985693276 0.000000000000 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S2 Shell 12 S 9 bf 32 - 32 -0.090635670085 -1.263985693276 0.000000000000 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S2 Shell 13 S 8 bf 33 - 33 -0.090635670085 -1.263985693276 0.000000000000 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S2 Shell 14 S 1 bf 34 - 34 -0.090635670085 -1.263985693276 0.000000000000 + 0.7767000000D+00 0.1000000000D+01 + Atom S2 Shell 15 S 1 bf 35 - 35 -0.090635670085 -1.263985693276 0.000000000000 + 0.1322000000D+00 0.1000000000D+01 + Atom S2 Shell 16 P 6 bf 36 - 38 -0.090635670085 -1.263985693276 0.000000000000 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S2 Shell 17 P 6 bf 39 - 41 -0.090635670085 -1.263985693276 0.000000000000 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S2 Shell 18 P 1 bf 42 - 44 -0.090635670085 -1.263985693276 0.000000000000 + 0.8688000000D+00 0.1000000000D+01 + Atom S2 Shell 19 P 1 bf 45 - 47 -0.090635670085 -1.263985693276 0.000000000000 + 0.1098000000D+00 0.1000000000D+01 + Atom S2 Shell 20 D 1 bf 48 - 52 -0.090635670085 -1.263985693276 0.000000000000 + 0.2690000000D+00 0.1000000000D+01 + Atom S2 Shell 21 D 1 bf 53 - 57 -0.090635670085 -1.263985693276 0.000000000000 + 0.8190000000D+00 0.1000000000D+01 + Atom S2 Shell 22 F 1 bf 58 - 64 -0.090635670085 -1.263985693276 0.000000000000 + 0.5570000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 3 bf 65 - 65 2.433116402610 -1.578496271018 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 24 S 1 bf 66 - 66 2.433116402610 -1.578496271018 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 25 S 1 bf 67 - 67 2.433116402610 -1.578496271018 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 26 P 1 bf 68 - 70 2.433116402610 -1.578496271018 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 27 P 1 bf 71 - 73 2.433116402610 -1.578496271018 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 28 D 1 bf 74 - 78 2.433116402610 -1.578496271018 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 29 S 3 bf 79 - 79 -2.072954395657 2.762352079608 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 30 S 1 bf 80 - 80 -2.072954395657 2.762352079608 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 31 S 1 bf 81 - 81 -2.072954395657 2.762352079608 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 32 P 1 bf 82 - 84 -2.072954395657 2.762352079608 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 33 P 1 bf 85 - 87 -2.072954395657 2.762352079608 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 34 D 1 bf 88 - 92 -2.072954395657 2.762352079608 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 35 S 3 bf 93 - 93 0.816911367463 2.940776280946 1.692778433249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 36 S 1 bf 94 - 94 0.816911367463 2.940776280946 1.692778433249 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 37 S 1 bf 95 - 95 0.816911367463 2.940776280946 1.692778433249 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 38 P 1 bf 96 - 98 0.816911367463 2.940776280946 1.692778433249 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 39 P 1 bf 99 - 101 0.816911367463 2.940776280946 1.692778433249 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 40 D 1 bf 102 - 106 0.816911367463 2.940776280946 1.692778433249 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 41 S 3 bf 107 - 107 0.816911367463 2.940776280946 -1.692778433249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 42 S 1 bf 108 - 108 0.816911367463 2.940776280946 -1.692778433249 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 43 S 1 bf 109 - 109 0.816911367463 2.940776280946 -1.692778433249 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 44 P 1 bf 110 - 112 0.816911367463 2.940776280946 -1.692778433249 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 45 P 1 bf 113 - 115 0.816911367463 2.940776280946 -1.692778433249 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 46 D 1 bf 116 - 120 0.816911367463 2.940776280946 -1.692778433249 + 0.1057000000D+01 0.1000000000D+01 + There are 88 symmetry adapted cartesian basis functions of A' symmetry. + There are 46 symmetry adapted cartesian basis functions of A" symmetry. + There are 77 symmetry adapted basis functions of A' symmetry. + There are 43 symmetry adapted basis functions of A" symmetry. + 120 basis functions, 214 primitive gaussians, 134 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 17:40:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 120 RedAO= T EigKep= 1.79D-03 NBF= 77 43 + NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 77 43 + Leave Link 302 at Tue Mar 26 17:40:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 17:40:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.525842947718 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") + (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Tue Mar 26 17:40:23 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + IVT= 74374 IEndB= 74374 NGot= 33554432 MDV= 33514789 + LenX= 33514789 LenY= 33496392 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + E= -437.636844254376 + DIIS: error= 5.13D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.636844254376 IErMin= 1 ErrMin= 5.13D-02 + ErrMax= 5.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-01 BMatP= 2.33D-01 + IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.577 Goal= None Shift= 0.000 + GapD= 0.577 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.34D-03 MaxDP=6.65D-02 OVMax= 1.30D-01 + + Cycle 2 Pass 0 IDiag 1: + RMSU= 2.34D-03 CP: 1.00D+00 + E= -437.733906298725 Delta-E= -0.097062044349 Rises=F Damp=F + DIIS: error= 1.78D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.733906298725 IErMin= 2 ErrMin= 1.78D-02 + ErrMax= 1.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-02 BMatP= 2.33D-01 + IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01 + Coeff-Com: 0.174D+00 0.826D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.143D+00 0.857D+00 + Gap= 0.490 Goal= None Shift= 0.000 + RMSDP=8.31D-04 MaxDP=2.85D-02 DE=-9.71D-02 OVMax= 5.15D-02 + + Cycle 3 Pass 0 IDiag 1: + RMSU= 5.87D-04 CP: 1.01D+00 7.50D-01 + E= -437.753962473054 Delta-E= -0.020056174329 Rises=F Damp=F + DIIS: error= 4.73D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.753962473054 IErMin= 3 ErrMin= 4.73D-03 + ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 2.32D-02 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02 + Coeff-Com: -0.182D-01 0.203D+00 0.815D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.173D-01 0.194D+00 0.824D+00 + Gap= 0.483 Goal= None Shift= 0.000 + RMSDP=2.36D-04 MaxDP=7.78D-03 DE=-2.01D-02 OVMax= 1.53D-02 + + Cycle 4 Pass 0 IDiag 1: + RMSU= 1.31D-04 CP: 1.01D+00 8.21D-01 8.20D-01 + E= -437.756193303408 Delta-E= -0.002230830354 Rises=F Damp=F + DIIS: error= 5.28D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.756193303408 IErMin= 4 ErrMin= 5.28D-04 + ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.14D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03 + Coeff-Com: -0.423D-03-0.399D-01-0.639D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.420D-03-0.397D-01-0.635D-01 0.110D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=4.40D-05 MaxDP=8.20D-04 DE=-2.23D-03 OVMax= 2.64D-03 + + Cycle 5 Pass 0 IDiag 1: + RMSU= 3.05D-05 CP: 1.01D+00 8.23D-01 8.55D-01 1.18D+00 + E= -437.756240189124 Delta-E= -0.000046885716 Rises=F Damp=F + DIIS: error= 1.26D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.756240189124 IErMin= 5 ErrMin= 1.26D-04 + ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 2.39D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 + Coeff-Com: 0.796D-03-0.101D-01-0.419D-01-0.903D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.795D-03-0.101D-01-0.418D-01-0.902D-01 0.114D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=1.71D-05 MaxDP=4.67D-04 DE=-4.69D-05 OVMax= 8.89D-04 + + Cycle 6 Pass 0 IDiag 1: + RMSU= 6.05D-06 CP: 1.01D+00 8.24D-01 8.60D-01 1.28D+00 1.29D+00 + E= -437.756244221647 Delta-E= -0.000004032523 Rises=F Damp=F + DIIS: error= 2.39D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.756244221647 IErMin= 6 ErrMin= 2.39D-05 + ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-08 BMatP= 1.45D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03 0.173D-02 0.338D-02-0.386D-01-0.852D-01 0.112D+01 + Coeff: 0.113D-03 0.173D-02 0.338D-02-0.386D-01-0.852D-01 0.112D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=4.32D-06 MaxDP=8.16D-05 DE=-4.03D-06 OVMax= 1.99D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -437.756243622605 Delta-E= 0.000000599043 Rises=F Damp=F + DIIS: error= 6.21D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.756243622605 IErMin= 1 ErrMin= 6.21D-06 + ErrMax= 6.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 4.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=4.32D-06 MaxDP=8.16D-05 DE= 5.99D-07 OVMax= 4.61D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 9.36D-07 CP: 1.00D+00 + E= -437.756243633994 Delta-E= -0.000000011390 Rises=F Damp=F + DIIS: error= 2.42D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.756243633994 IErMin= 2 ErrMin= 2.42D-06 + ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-10 BMatP= 4.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.415D+00 0.142D+01 + Coeff: -0.415D+00 0.142D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=5.79D-07 MaxDP=1.25D-05 DE=-1.14D-08 OVMax= 3.34D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.72D-07 CP: 1.00D+00 1.59D+00 + E= -437.756243636990 Delta-E= -0.000000002995 Rises=F Damp=F + DIIS: error= 8.24D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.756243636990 IErMin= 3 ErrMin= 8.24D-07 + ErrMax= 8.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 7.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D+00 0.123D+00 0.104D+01 + Coeff: -0.160D+00 0.123D+00 0.104D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=1.79D-07 MaxDP=3.61D-06 DE=-3.00D-09 OVMax= 1.12D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.13D-08 CP: 1.00D+00 1.77D+00 1.21D+00 + E= -437.756243637259 Delta-E= -0.000000000270 Rises=F Damp=F + DIIS: error= 1.88D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.756243637259 IErMin= 4 ErrMin= 1.88D-07 + ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 8.00D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.484D-01-0.101D+00-0.146D+00 0.120D+01 + Coeff: 0.484D-01-0.101D+00-0.146D+00 0.120D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=3.33D-08 MaxDP=7.18D-07 DE=-2.70D-10 OVMax= 2.73D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.23D-08 CP: 1.00D+00 1.79D+00 1.32D+00 1.29D+00 + E= -437.756243637266 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 7.17D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.756243637266 IErMin= 5 ErrMin= 7.17D-08 + ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 3.23D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.140D-01-0.166D-01-0.805D-01 0.104D+00 0.980D+00 + Coeff: 0.140D-01-0.166D-01-0.805D-01 0.104D+00 0.980D+00 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=6.72D-09 MaxDP=1.42D-07 DE=-6.48D-12 OVMax= 4.02D-07 + + SCF Done: E(ROHF) = -437.756243637 A.U. after 11 cycles + NFock= 11 Conv=0.67D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.376488788218D+02 PE=-1.152263017595D+03 EE= 2.208119706787D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 17:40:37 2019, MaxMem= 33554432 cpu: 12.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.84D-04 + Largest core mixing into a valence orbital is 9.41D-05 + Largest valence mixing into a core orbital is 4.84D-04 + Largest core mixing into a valence orbital is 9.41D-05 + Range of M.O.s used for correlation: 7 120 + NBasis= 120 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 114 NOA= 7 NOB= 7 NVA= 107 NVB= 107 + + **** Warning!!: The largest alpha MO coefficient is 0.11691385D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11691385D+02 + + Singles contribution to E2= -0.4647979376D-13 + Leave Link 801 at Tue Mar 26 17:40:39 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 32966571 + LASXX= 2487893 LTotXX= 2487893 LenRXX= 5057072 + LTotAB= 2569179 MaxLAS= 5996970 LenRXY= 0 + NonZer= 7544965 LenScr= 11796480 LnRSAI= 5996970 + LnScr1= 9437184 LExtra= 0 Total= 32287706 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 32966571 + LASXX= 2487893 LTotXX= 2487893 LenRXX= 4751247 + LTotAB= 2263354 MaxLAS= 5996970 LenRXY= 0 + NonZer= 7239140 LenScr= 11534336 LnRSAI= 5996970 + LnScr1= 9437184 LExtra= 0 Total= 31719737 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1533888682D-01 E2= -0.3881406566D-01 + alpha-beta T2 = 0.1005388234D+00 E2= -0.2858156859D+00 + beta-beta T2 = 0.1533888682D-01 E2= -0.3881406566D-01 + ANorm= 0.1063586666D+01 + E2 = -0.3634438172D+00 EUMP2 = -0.43811968745447D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43775624364D+03 E(PMP2)= -0.43811968745D+03 + Leave Link 804 at Tue Mar 26 17:40:50 2019, MaxMem= 33554432 cpu: 10.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Would need an additional 6310330 words for in-memory AO integral storage. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T ISym2E=-1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + MP4(R+Q)= 0.41959833D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0474141D-01 conv= 1.00D-05. + RLE energy= -0.3539992620 + E3= -0.32263301D-01 EROMP3= -0.43815195076D+03 + E4(SDQ)= -0.17879756D-02 ROMP4(SDQ)= -0.43815373873D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.35374729 E(Corr)= -438.10999092 + NORM(A)= 0.10597879D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.7112041D-01 conv= 1.00D-05. + RLE energy= -0.3620976023 + DE(Corr)= -0.38543341 E(CORR)= -438.14167705 Delta=-3.17D-02 + NORM(A)= 0.10627635D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 3.7970226D-01 conv= 1.00D-05. + RLE energy= -0.3818691326 + DE(Corr)= -0.38771317 E(CORR)= -438.14395681 Delta=-2.28D-03 + NORM(A)= 0.10714051D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.7669623D-01 conv= 1.00D-05. + RLE energy= -0.3957236017 + DE(Corr)= -0.39269043 E(CORR)= -438.14893406 Delta=-4.98D-03 + NORM(A)= 0.10788935D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.7504700D-02 conv= 1.00D-05. + RLE energy= -0.3974612109 + DE(Corr)= -0.39670621 E(CORR)= -438.15294984 Delta=-4.02D-03 + NORM(A)= 0.10799517D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.7866413D-03 conv= 1.00D-05. + RLE energy= -0.3970814770 + DE(Corr)= -0.39717983 E(CORR)= -438.15342347 Delta=-4.74D-04 + NORM(A)= 0.10797565D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 7.3705290D-04 conv= 1.00D-05. + RLE energy= -0.3970821257 + DE(Corr)= -0.39708105 E(CORR)= -438.15332469 Delta= 9.88D-05 + NORM(A)= 0.10797610D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 2.5606774D-04 conv= 1.00D-05. + RLE energy= -0.3970829403 + DE(Corr)= -0.39708377 E(CORR)= -438.15332740 Delta=-2.71D-06 + NORM(A)= 0.10797604D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 8.0757411D-05 conv= 1.00D-05. + RLE energy= -0.3970824087 + DE(Corr)= -0.39708230 E(CORR)= -438.15332594 Delta= 1.46D-06 + NORM(A)= 0.10797603D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 2.9168762D-05 conv= 1.00D-05. + RLE energy= -0.3970824570 + DE(Corr)= -0.39708244 E(CORR)= -438.15332608 Delta=-1.37D-07 + NORM(A)= 0.10797603D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 9.8562131D-06 conv= 1.00D-05. + RLE energy= -0.3970824494 + DE(Corr)= -0.39708242 E(CORR)= -438.15332606 Delta= 1.96D-08 + NORM(A)= 0.10797604D+01 + CI/CC converged in 11 iterations to DelEn= 1.96D-08 Conv= 1.00D-07 ErrA1= 9.86D-06 Conv= 1.00D-05 + Largest amplitude= 3.72D-02 + Time for triples= 222.30 seconds. + T4(CCSD)= -0.15893058D-01 + T5(CCSD)= 0.30883226D-03 + CCSD(T)= -0.43816891028D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 18:08:08 2019, MaxMem= 33554432 cpu: 311.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') + (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") + (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") + (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") + (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") + (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.95071 -11.25967 -8.95246 -6.63379 -6.63279 + Alpha occ. eigenvalues -- -6.63176 -1.03290 -0.86558 -0.60550 -0.59061 + Alpha occ. eigenvalues -- -0.52552 -0.45723 -0.35658 + Alpha virt. eigenvalues -- 0.12417 0.16157 0.20591 0.20654 0.21114 + Alpha virt. eigenvalues -- 0.35025 0.36529 0.38506 0.38733 0.43578 + Alpha virt. eigenvalues -- 0.45796 0.51093 0.52716 0.55354 0.57067 + Alpha virt. eigenvalues -- 0.62697 0.63156 0.64552 0.65213 0.78425 + Alpha virt. eigenvalues -- 0.88056 0.90233 0.91680 1.00494 1.03552 + Alpha virt. eigenvalues -- 1.08672 1.10863 1.16440 1.17357 1.23244 + Alpha virt. eigenvalues -- 1.26354 1.27737 1.34715 1.44482 1.47400 + Alpha virt. eigenvalues -- 1.51697 1.51868 1.54381 1.77380 1.84202 + Alpha virt. eigenvalues -- 1.89926 1.91303 1.93448 1.95388 2.00519 + Alpha virt. eigenvalues -- 2.08200 2.14244 2.16064 2.21004 2.25460 + Alpha virt. eigenvalues -- 2.28241 2.36276 2.53996 2.55051 2.57679 + Alpha virt. eigenvalues -- 2.62399 2.75992 2.86109 2.99271 3.04843 + Alpha virt. eigenvalues -- 3.06635 3.10768 3.23511 3.26857 3.34946 + Alpha virt. eigenvalues -- 3.36059 3.37041 3.39496 3.58861 3.59976 + Alpha virt. eigenvalues -- 3.60593 3.66353 3.70933 3.73997 3.77133 + Alpha virt. eigenvalues -- 3.83936 3.88300 3.88345 3.97487 4.05612 + Alpha virt. eigenvalues -- 4.08206 4.09015 4.16947 4.27577 4.29452 + Alpha virt. eigenvalues -- 4.29721 4.35913 4.36734 4.40890 4.42843 + Alpha virt. eigenvalues -- 4.44034 4.56344 4.68844 4.95171 5.04961 + Alpha virt. eigenvalues -- 5.05492 5.27776 5.36428 5.39204 5.47367 + Alpha virt. eigenvalues -- 5.55005 5.55946 5.57888 5.97500 6.17816 + Alpha virt. eigenvalues -- 6.19848 13.17189 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.95071 -11.25967 -8.95246 -6.63379 -6.63279 + 1 1 C 1S 0.00000 0.97882 -0.00010 0.00003 -0.00012 + 2 2S -0.00001 -0.00689 0.00023 -0.00058 0.00024 + 3 3S 0.00001 0.04122 -0.00006 0.00016 -0.00015 + 4 4S 0.00000 0.00532 -0.00004 -0.00353 0.00315 + 5 5PX 0.00000 -0.00002 -0.00001 0.00000 -0.00003 + 6 5PY -0.00001 -0.00073 -0.00006 -0.00001 -0.00002 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.00001 -0.00001 0.00024 -0.00033 0.00002 + 9 6PY 0.00006 0.00200 -0.00084 0.00170 -0.00177 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00006 0.00010 0.00028 0.00019 + 12 7PY 0.00001 0.00059 0.00009 0.00094 -0.00149 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00016 -0.00004 0.00006 -0.00010 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00027 -0.00011 0.00014 -0.00009 + 18 8D-2 0.00000 0.00004 0.00002 0.00002 0.00002 + 19 9D 0 0.00001 0.00053 -0.00004 0.00003 -0.00012 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00003 0.00082 -0.00018 0.00056 -0.00058 + 23 9D-2 0.00001 0.00009 -0.00011 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XZZ= 0.9039 YZZ= 2.6654 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.4435 YYYY= -135.8951 ZZZZ= -36.0697 XXXY= -0.8171 + XXXZ= 0.0000 YYYX= 0.5858 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.7262 XXZZ= -12.5669 YYZZ= -29.0290 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6021 + N-N= 5.604592445669D+01 E-N=-1.152263019355D+03 KE= 4.376488788218D+02 + Symmetry A' KE= 3.970352833437D+02 + Symmetry A" KE= 4.061359547816D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.950709 121.178207 + 2 O -11.259665 16.020306 + 3 O -8.952462 18.708043 + 4 O -6.633791 17.570128 + 5 O -6.632787 17.586853 + 6 O -6.631757 17.616361 + 7 O -1.032903 1.631105 + 8 O -0.865582 1.735287 + 9 O -0.605504 1.073170 + 10 O -0.590609 0.981326 + 11 O -0.525522 1.336783 + 12 O -0.457229 1.677759 + 13 O -0.356577 1.709111 + 14 V 0.124166 0.574087 + 15 V 0.161570 0.791791 + 16 V 0.205911 0.436660 + 17 V 0.206537 0.434023 + 18 V 0.211137 0.964964 + 19 V 0.350252 0.709968 + 20 V 0.365288 0.673128 + 21 V 0.385058 0.672875 + 22 V 0.387333 0.835053 + 23 V 0.435785 1.480251 + 24 V 0.457963 1.151140 + 25 V 0.510929 1.086260 + 26 V 0.527159 1.310313 + 27 V 0.553539 1.379794 + 28 V 0.570669 1.044490 + 29 V 0.626971 1.486413 + 30 V 0.631565 1.387620 + 31 V 0.645523 1.351220 + 32 V 0.652131 1.962721 + 33 V 0.784245 1.196925 + 34 V 0.880560 1.418158 + 35 V 0.902326 1.267487 + 36 V 0.916797 1.304629 + 37 V 1.004935 1.916908 + 38 V 1.035519 1.247885 + 39 V 1.086718 1.330210 + 40 V 1.108634 1.559094 + 41 V 1.164395 1.565018 + 42 V 1.173566 1.597795 + 43 V 1.232444 2.012802 + 44 V 1.263536 1.605838 + 45 V 1.277369 1.598387 + 46 V 1.347151 1.672395 + 47 V 1.444825 2.209231 + 48 V 1.474005 1.829952 + 49 V 1.516974 2.255133 + 50 V 1.518685 2.145381 + 51 V 1.543810 2.183952 + 52 V 1.773799 3.223443 + 53 V 1.842020 3.128638 + 54 V 1.899256 3.136065 + 55 V 1.913033 3.168977 + 56 V 1.934479 3.209047 + 57 V 1.953884 3.329740 + 58 V 2.005189 2.636531 + 59 V 2.082003 3.063267 + 60 V 2.142441 3.880864 + 61 V 2.160640 3.287810 + 62 V 2.210042 3.897764 + 63 V 2.254602 3.738370 + 64 V 2.282412 3.726655 + 65 V 2.362756 5.860728 + 66 V 2.539960 5.259356 + 67 V 2.550507 3.900827 + 68 V 2.576790 3.995638 + 69 V 2.623986 3.913788 + 70 V 2.759918 6.753642 + 71 V 2.861091 4.243763 + 72 V 2.992708 4.712363 + 73 V 3.048426 4.672721 + 74 V 3.066349 4.549468 + 75 V 3.107684 3.627802 + 76 V 3.235107 3.960141 + 77 V 3.268573 4.098498 + 78 V 3.349465 4.202660 + 79 V 3.360595 4.683313 + 80 V 3.370408 4.532466 + 81 V 3.394958 4.187852 + 82 V 3.588605 3.958112 + 83 V 3.599762 3.967108 + 84 V 3.605933 4.426070 + 85 V 3.663534 4.810201 + 86 V 3.709328 4.410502 + 87 V 3.739968 4.994624 + 88 V 3.771330 5.338913 + 89 V 3.839357 5.964448 + 90 V 3.882998 4.613005 + 91 V 3.883449 4.479575 + 92 V 3.974872 4.598508 + 93 V 4.056123 4.777091 + 94 V 4.082062 4.654840 + 95 V 4.090154 4.675068 + 96 V 4.169471 4.794905 + 97 V 4.275775 4.724280 + 98 V 4.294521 4.876720 + 99 V 4.297208 4.722312 + 100 V 4.359127 4.996924 + 101 V 4.367336 4.741395 + 102 V 4.408904 5.220494 + 103 V 4.428434 4.901181 + 104 V 4.440341 5.838057 + 105 V 4.563440 5.143676 + 106 V 4.688440 6.696937 + 107 V 4.951711 6.915703 + 108 V 5.049607 5.820502 + 109 V 5.054918 5.851122 + 110 V 5.277760 6.925628 + 111 V 5.364282 6.127922 + 112 V 5.392038 6.152391 + 113 V 5.473674 6.003514 + 114 V 5.550049 6.430347 + 115 V 5.559456 6.215924 + 116 V 5.578882 6.404689 + 117 V 5.974998 9.930914 + 118 V 6.178163 7.308880 + 119 V 6.198481 7.406588 + 120 V 13.171885 30.333374 + Total kinetic energy from orbitals= 4.376488788218D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 18:08:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H4S1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939003\H,2, + 1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0\X,1,1., + 2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1,1.09069 + 821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=-43 + 7.7562436\MP2=-438.1196875\MP3=-438.1519508\PUHF=-437.7562436\PMP2-0=- + 438.1196875\MP4SDQ=-438.1537387\CCSD=-438.1533261\CCSD(T)=-438.1689103 + \RMSD=6.716e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + ON THE SURVIVAL OF THE FITTEST - + "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, + SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN + AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT + MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING + FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES + MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." + -- ALAN KAY, SCI.AM. SEPTEMBER 1984 + Job cpu time: 0 days 0 hours 5 minutes 36.5 seconds. + File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 18:08:09 2019. diff --git a/G09/Molecules/VTZ/CH3SH.xyz b/G09/Molecules/VTZ/CH3SH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Molecules/VTZ/CH3SH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Molecules/VTZ/CH4.inp b/G09/Molecules/VTZ/CH4.inp new file mode 100644 index 0000000..97b5ee5 --- /dev/null +++ b/G09/Molecules/VTZ/CH4.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/G09/Molecules/VTZ/CH4.out b/G09/Molecules/VTZ/CH4.out new file mode 100644 index 0000000..8a59a84 --- /dev/null +++ b/G09/Molecules/VTZ/CH4.out @@ -0,0 +1,4957 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4.inp + Output=CH4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189929.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189930. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 18:08:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 RCH + H 1 RCH 2 109.47122 + H 1 RCH 2 109.47122 3 109.47122 1 + H 1 RCH 2 109.47122 3 109.47122 -1 + Variables: + RCH 1.09185 + + 5 tetrahedral angles replaced. + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + 5 tetrahedral angles replaced. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 1 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 18:08:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.091854 + 3 1 0 1.029410 0.000000 -0.363951 + 4 1 0 -0.514705 0.891495 -0.363951 + 5 1 0 -0.514705 -0.891495 -0.363951 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.091854 0.000000 + 3 H 1.091854 1.782990 0.000000 + 4 H 1.091854 1.782990 1.782990 0.000000 + 5 H 1.091854 1.782990 1.782990 1.782990 0.000000 + Stoichiometry CH4 + Framework group TD[O(C),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.630382 0.630382 0.630382 + 3 1 0 -0.630382 -0.630382 0.630382 + 4 1 0 0.630382 -0.630382 -0.630382 + 5 1 0 -0.630382 0.630382 -0.630382 + --------------------------------------------------------------------- + Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648 + Leave Link 202 at Tue Mar 26 18:08:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 58 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 1.191249925884 1.191249925884 1.191249925884 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 1.191249925884 1.191249925884 1.191249925884 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 1.191249925884 1.191249925884 1.191249925884 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 1.191249925884 1.191249925884 1.191249925884 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 1.191249925884 1.191249925884 1.191249925884 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 1.191249925884 1.191249925884 1.191249925884 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 45 - 45 -1.191249925884 -1.191249925884 1.191249925884 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 18 S 1 bf 46 - 46 -1.191249925884 -1.191249925884 1.191249925884 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 47 - 47 -1.191249925884 -1.191249925884 1.191249925884 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 48 - 50 -1.191249925884 -1.191249925884 1.191249925884 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 51 - 53 -1.191249925884 -1.191249925884 1.191249925884 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 22 D 1 bf 54 - 58 -1.191249925884 -1.191249925884 1.191249925884 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 23 S 3 bf 59 - 59 1.191249925884 -1.191249925884 -1.191249925884 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 24 S 1 bf 60 - 60 1.191249925884 -1.191249925884 -1.191249925884 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 25 S 1 bf 61 - 61 1.191249925884 -1.191249925884 -1.191249925884 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 26 P 1 bf 62 - 64 1.191249925884 -1.191249925884 -1.191249925884 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 65 - 67 1.191249925884 -1.191249925884 -1.191249925884 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 28 D 1 bf 68 - 72 1.191249925884 -1.191249925884 -1.191249925884 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 29 S 3 bf 73 - 73 -1.191249925884 1.191249925884 -1.191249925884 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 30 S 1 bf 74 - 74 -1.191249925884 1.191249925884 -1.191249925884 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 1 bf 75 - 75 -1.191249925884 1.191249925884 -1.191249925884 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 32 P 1 bf 76 - 78 -1.191249925884 1.191249925884 -1.191249925884 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 33 P 1 bf 79 - 81 -1.191249925884 1.191249925884 -1.191249925884 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 34 D 1 bf 82 - 86 -1.191249925884 1.191249925884 -1.191249925884 + 0.1057000000D+01 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of A symmetry. + There are 23 symmetry adapted cartesian basis functions of B1 symmetry. + There are 23 symmetry adapted cartesian basis functions of B2 symmetry. + There are 23 symmetry adapted cartesian basis functions of B3 symmetry. + There are 23 symmetry adapted basis functions of A symmetry. + There are 21 symmetry adapted basis functions of B1 symmetry. + There are 21 symmetry adapted basis functions of B2 symmetry. + There are 21 symmetry adapted basis functions of B3 symmetry. + 86 basis functions, 120 primitive gaussians, 95 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.4125731779 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 18:08:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 86 RedAO= T EigKep= 1.56D-03 NBF= 23 21 21 21 + NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 23 21 21 21 + Leave Link 302 at Tue Mar 26 18:08:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 18:08:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -40.3961042967824 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) + (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) + (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) + (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) + (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) + (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) + (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) + (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) + (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 18:08:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9032448. + IVT= 47947 IEndB= 47947 NGot= 33554432 MDV= 29993308 + LenX= 29993308 LenY= 29983842 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -40.0762306174633 + DIIS: error= 8.43D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.0762306174633 IErMin= 1 ErrMin= 8.43D-02 + ErrMax= 8.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-01 BMatP= 1.75D-01 + IDIUse=3 WtCom= 1.57D-01 WtEn= 8.43D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.605 Goal= None Shift= 0.000 + GapD= 0.605 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.86D-03 MaxDP=5.82D-02 OVMax= 1.50D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -40.1909227582805 Delta-E= -0.114692140817 Rises=F Damp=F + DIIS: error= 3.38D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -40.1909227582805 IErMin= 2 ErrMin= 3.38D-02 + ErrMax= 3.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 1.75D-01 + IDIUse=3 WtCom= 6.62D-01 WtEn= 3.38D-01 + Coeff-Com: 0.239D+00 0.761D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.158D+00 0.842D+00 + Gap= 0.705 Goal= None Shift= 0.000 + RMSDP=9.88D-04 MaxDP=2.93D-02 DE=-1.15D-01 OVMax= 5.01D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -40.2123120952611 Delta-E= -0.021389336981 Rises=F Damp=F + DIIS: error= 6.57D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.2123120952611 IErMin= 3 ErrMin= 6.57D-03 + ErrMax= 6.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-04 BMatP= 2.49D-02 + IDIUse=3 WtCom= 9.34D-01 WtEn= 6.57D-02 + Coeff-Com: -0.288D-01 0.106D+00 0.923D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.269D-01 0.989D-01 0.928D+00 + Gap= 0.687 Goal= None Shift= 0.000 + RMSDP=1.86D-04 MaxDP=2.99D-03 DE=-2.14D-02 OVMax= 9.41D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -40.2132000421866 Delta-E= -0.000887946925 Rises=F Damp=F + DIIS: error= 5.90D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.2132000421866 IErMin= 4 ErrMin= 5.90D-04 + ErrMax= 5.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-06 BMatP= 8.70D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.90D-03 + Coeff-Com: 0.728D-02-0.471D-01-0.290D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.724D-02-0.469D-01-0.288D+00 0.133D+01 + Gap= 0.687 Goal= None Shift= 0.000 + RMSDP=4.80D-05 MaxDP=7.36D-04 DE=-8.88D-04 OVMax= 1.58D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -40.2132146480730 Delta-E= -0.000014605886 Rises=F Damp=F + DIIS: error= 6.13D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -40.2132146480730 IErMin= 5 ErrMin= 6.13D-05 + ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 6.65D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.519D-03 0.509D-02 0.315D-01-0.257D+00 0.122D+01 + Coeff: -0.519D-03 0.509D-02 0.315D-01-0.257D+00 0.122D+01 + Gap= 0.687 Goal= None Shift= 0.000 + RMSDP=9.25D-06 MaxDP=1.11D-04 DE=-1.46D-05 OVMax= 2.37D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -40.2132149118239 Delta-E= -0.000000263751 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -40.2132149118239 IErMin= 6 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 1.16D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.811D-04-0.881D-03-0.551D-02 0.505D-01-0.281D+00 0.124D+01 + Coeff: 0.811D-04-0.881D-03-0.551D-02 0.505D-01-0.281D+00 0.124D+01 + Gap= 0.687 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=1.30D-05 DE=-2.64D-07 OVMax= 1.47D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -40.2132149128023 Delta-E= -0.000000000978 Rises=F Damp=F + DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -40.2132149128023 IErMin= 7 ErrMin= 1.80D-07 + ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 4.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.633D-05 0.743D-04 0.484D-03-0.492D-02 0.289D-01-0.159D+00 + Coeff-Com: 0.113D+01 + Coeff: -0.633D-05 0.743D-04 0.484D-03-0.492D-02 0.289D-01-0.159D+00 + Coeff: 0.113D+01 + Gap= 0.687 Goal= None Shift= 0.000 + RMSDP=7.85D-08 MaxDP=1.58D-06 DE=-9.78D-10 OVMax= 7.40D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -40.2132149128055 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.58D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -40.2132149128055 IErMin= 8 ErrMin= 1.58D-08 + ErrMax= 1.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-15 BMatP= 1.52D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.322D-06-0.417D-05-0.298D-04 0.338D-03-0.207D-02 0.124D-01 + Coeff-Com: -0.136D+00 0.113D+01 + Coeff: 0.322D-06-0.417D-05-0.298D-04 0.338D-03-0.207D-02 0.124D-01 + Coeff: -0.136D+00 0.113D+01 + Gap= 0.687 Goal= None Shift= 0.000 + RMSDP=5.40D-09 MaxDP=9.95D-08 DE=-3.17D-12 OVMax= 5.54D-08 + + SCF Done: E(ROHF) = -40.2132149128 A.U. after 8 cycles + NFock= 8 Conv=0.54D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.013868947948D+01 PE=-1.198262500213D+02 EE= 2.606177245105D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 18:08:12 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.90D-04 + Largest core mixing into a valence orbital is 2.64D-05 + Largest valence mixing into a core orbital is 1.90D-04 + Largest core mixing into a valence orbital is 2.64D-05 + Range of M.O.s used for correlation: 2 86 + NBasis= 86 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 85 NOA= 4 NOB= 4 NVA= 81 NVB= 81 + + **** Warning!!: The largest alpha MO coefficient is 0.12680135D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12680135D+02 + + Singles contribution to E2= -0.1772406974D-15 + Leave Link 801 at Tue Mar 26 18:08:13 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33171391 + LASXX= 294099 LTotXX= 294099 LenRXX= 599356 + LTotAB= 305257 MaxLAS= 613020 LenRXY= 0 + NonZer= 893455 LenScr= 1966080 LnRSAI= 613020 + LnScr1= 1441792 LExtra= 0 Total= 4620248 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33171391 + LASXX= 294099 LTotXX= 294099 LenRXX= 571464 + LTotAB= 277365 MaxLAS= 613020 LenRXY= 0 + NonZer= 865563 LenScr= 1769472 LnRSAI= 613020 + LnScr1= 1441792 LExtra= 0 Total= 4395748 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6109782386D-02 E2= -0.1811792978D-01 + alpha-beta T2 = 0.4891862325D-01 E2= -0.1621087693D+00 + beta-beta T2 = 0.6109782386D-02 E2= -0.1811792978D-01 + ANorm= 0.1030115619D+01 + E2 = -0.1983446289D+00 EUMP2 = -0.40411559541686D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.40213214913D+02 E(PMP2)= -0.40411559542D+02 + Leave Link 804 at Tue Mar 26 18:08:14 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=8950725. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.22214232D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.1093402D-02 conv= 1.00D-05. + RLE energy= -0.1945010227 + E3= -0.18294671D-01 EROMP3= -0.40429854213D+02 + E4(SDQ)= -0.19140843D-02 ROMP4(SDQ)= -0.40431768297D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19442507 E(Corr)= -40.407639981 + NORM(A)= 0.10287639D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8649059D-01 conv= 1.00D-05. + RLE energy= -0.1974083192 + DE(Corr)= -0.21232627 E(CORR)= -40.425541183 Delta=-1.79D-02 + NORM(A)= 0.10297582D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6450983D-01 conv= 1.00D-05. + RLE energy= -0.2104815973 + DE(Corr)= -0.21308605 E(CORR)= -40.426300958 Delta=-7.60D-04 + NORM(A)= 0.10349631D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.7498018D-02 conv= 1.00D-05. + RLE energy= -0.2175691714 + DE(Corr)= -0.21632747 E(CORR)= -40.429542387 Delta=-3.24D-03 + NORM(A)= 0.10384698D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.7113785D-03 conv= 1.00D-05. + RLE energy= -0.2192471249 + DE(Corr)= -0.21830085 E(CORR)= -40.431515766 Delta=-1.97D-03 + NORM(A)= 0.10393411D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.3043252D-03 conv= 1.00D-05. + RLE energy= -0.2185598840 + DE(Corr)= -0.21873783 E(CORR)= -40.431952739 Delta=-4.37D-04 + NORM(A)= 0.10389945D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6770047D-04 conv= 1.00D-05. + RLE energy= -0.2185642613 + DE(Corr)= -0.21856238 E(CORR)= -40.431777298 Delta= 1.75D-04 + NORM(A)= 0.10389966D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.8457187D-05 conv= 1.00D-05. + RLE energy= -0.2185635840 + DE(Corr)= -0.21856384 E(CORR)= -40.431778756 Delta=-1.46D-06 + NORM(A)= 0.10389961D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.0239379D-06 conv= 1.00D-05. + RLE energy= -0.2185635386 + DE(Corr)= -0.21856352 E(CORR)= -40.431778437 Delta= 3.19D-07 + NORM(A)= 0.10389961D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1876363D-06 conv= 1.00D-05. + RLE energy= -0.2185635455 + DE(Corr)= -0.21856354 E(CORR)= -40.431778457 Delta=-2.05D-08 + NORM(A)= 0.10389961D+01 + CI/CC converged in 10 iterations to DelEn=-2.05D-08 Conv= 1.00D-07 ErrA1= 1.19D-06 Conv= 1.00D-05 + Largest amplitude= 2.40D-02 + Time for triples= 222.66 seconds. + T4(CCSD)= -0.64979808D-02 + T5(CCSD)= 0.19738773D-03 + CCSD(T)= -0.40438079050D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 18:45:39 2019, MaxMem= 33554432 cpu: 229.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) + (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) + (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) + (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) + (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) + (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) + (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) + (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) + (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.20819 -0.94165 -0.54406 -0.54406 -0.54406 + Alpha virt. eigenvalues -- 0.14327 0.22912 0.22912 0.22912 0.36452 + Alpha virt. eigenvalues -- 0.36452 0.36452 0.64048 0.64645 0.64645 + Alpha virt. eigenvalues -- 0.64645 0.68391 0.68391 0.75565 1.07421 + Alpha virt. eigenvalues -- 1.07421 1.07421 1.15838 1.15838 1.15838 + Alpha virt. eigenvalues -- 1.31832 1.31832 1.31832 1.53388 1.53388 + Alpha virt. eigenvalues -- 1.53388 1.59757 1.59757 1.80202 2.42596 + Alpha virt. eigenvalues -- 2.42596 2.42596 2.56724 2.98885 2.98885 + Alpha virt. eigenvalues -- 2.98885 3.13724 3.13724 3.13724 3.13759 + Alpha virt. eigenvalues -- 3.13759 3.30722 3.30722 3.30722 3.61622 + Alpha virt. eigenvalues -- 3.61622 3.61622 3.73429 3.73429 3.73429 + Alpha virt. eigenvalues -- 3.79872 3.79872 3.87265 4.09538 4.09538 + Alpha virt. eigenvalues -- 4.09538 4.12227 4.12227 4.38169 4.38169 + Alpha virt. eigenvalues -- 4.38169 4.52933 4.52933 4.52933 4.82755 + Alpha virt. eigenvalues -- 5.04896 5.04896 5.04896 5.48157 5.48157 + Alpha virt. eigenvalues 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atoms (all electrons): + 1 2 3 4 5 + 1 C 4.729894 0.408737 0.408737 0.408737 0.408737 + 2 H 0.408737 0.585803 -0.028583 -0.028583 -0.028583 + 3 H 0.408737 -0.028583 0.585803 -0.028583 -0.028583 + 4 H 0.408737 -0.028583 -0.028583 0.585803 -0.028583 + 5 H 0.408737 -0.028583 -0.028583 -0.028583 0.585803 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.364841 0.000000 + 2 H 0.091210 0.000000 + 3 H 0.091210 0.000000 + 4 H 0.091210 0.000000 + 5 H 0.091210 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 35.8420 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.4347 YY= -8.4347 ZZ= -8.4347 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.7049 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.7522 YYYY= -16.7522 ZZZZ= -16.7522 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0440 XXZZ= -5.0440 YYZZ= -5.0440 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.341257317792D+01 E-N=-1.198262496690D+02 KE= 4.013868947948D+01 + Symmetry A KE= 3.445187246513D+01 + Symmetry B1 KE= 1.895605671449D+00 + Symmetry B2 KE= 1.895605671449D+00 + Symmetry B3 KE= 1.895605671449D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.208186 16.016407 + 2 (A1)--O -0.941650 1.209529 + 3 (T2)--O -0.544057 0.947803 + 4 (T2)--O -0.544057 0.947803 + 5 (T2)--O -0.544057 0.947803 + 6 (A1)--V 0.143271 0.389115 + 7 (T2)--V 0.229118 0.434071 + 8 (T2)--V 0.229118 0.434071 + 9 (T2)--V 0.229118 0.434071 + 10 (T2)--V 0.364516 0.562582 + 11 (T2)--V 0.364516 0.562582 + 12 (T2)--V 0.364516 0.562582 + 13 (A1)--V 0.640482 1.572900 + 14 (T2)--V 0.646454 1.394775 + 15 (T2)--V 0.646454 1.394775 + 16 (T2)--V 0.646454 1.394775 + 17 (E)--V 0.683913 0.934248 + 18 (E)--V 0.683913 0.934248 + 19 (A1)--V 0.755652 1.022510 + 20 (T1)--V 1.074208 1.226285 + 21 (T1)--V 1.074208 1.226285 + 22 (T1)--V 1.074208 1.226285 + 23 (T2)--V 1.158375 1.534635 + 24 (T2)--V 1.158375 1.534635 + 25 (T2)--V 1.158375 1.534635 + 26 (T2)--V 1.318323 1.517769 + 27 (T2)--V 1.318323 1.517769 + 28 (T2)--V 1.318323 1.517769 + 29 (T2)--V 1.533884 2.179625 + 30 (T2)--V 1.533884 2.179625 + 31 (T2)--V 1.533884 2.179625 + 32 (E)--V 1.597566 1.795924 + 33 (E)--V 1.597566 1.795924 + 34 (A1)--V 1.802025 3.276880 + 35 (T2)--V 2.425955 3.336956 + 36 (T2)--V 2.425955 3.336956 + 37 (T2)--V 2.425955 3.336956 + 38 (A1)--V 2.567241 3.819802 + 39 (T2)--V 2.988851 4.649761 + 40 (T2)--V 2.988851 4.649761 + 41 (T2)--V 2.988851 4.649761 + 42 (T1)--V 3.137239 3.625407 + 43 (T1)--V 3.137239 3.625407 + 44 (T1)--V 3.137239 3.625407 + 45 (E)--V 3.137585 3.892672 + 46 (E)--V 3.137585 3.892672 + 47 (T2)--V 3.307218 4.569947 + 48 (T2)--V 3.307218 4.569947 + 49 (T2)--V 3.307218 4.569947 + 50 (T1)--V 3.616218 3.939052 + 51 (T1)--V 3.616218 3.939052 + 52 (T1)--V 3.616218 3.939052 + 53 (T2)--V 3.734292 4.689404 + 54 (T2)--V 3.734292 4.689404 + 55 (T2)--V 3.734292 4.689404 + 56 (E)--V 3.798718 4.179755 + 57 (E)--V 3.798718 4.179755 + 58 (A1)--V 3.872651 4.599735 + 59 (T2)--V 4.095384 4.574297 + 60 (T2)--V 4.095384 4.574297 + 61 (T2)--V 4.095384 4.574297 + 62 (E)--V 4.122265 4.688533 + 63 (E)--V 4.122265 4.688533 + 64 (T1)--V 4.381690 4.730835 + 65 (T1)--V 4.381690 4.730835 + 66 (T1)--V 4.381690 4.730835 + 67 (T2)--V 4.529327 4.924730 + 68 (T2)--V 4.529327 4.924730 + 69 (T2)--V 4.529327 4.924730 + 70 (A1)--V 4.827554 7.420691 + 71 (T2)--V 5.048960 5.789301 + 72 (T2)--V 5.048960 5.789301 + 73 (T2)--V 5.048960 5.789301 + 74 (T2)--V 5.481566 6.242214 + 75 (T2)--V 5.481566 6.242214 + 76 (T2)--V 5.481566 6.242214 + 77 (T1)--V 5.502778 5.997520 + 78 (T1)--V 5.502778 5.997520 + 79 (T1)--V 5.502778 5.997520 + 80 (A1)--V 5.558451 6.601490 + 81 (E)--V 5.629038 6.211301 + 82 (E)--V 5.629038 6.211301 + 83 (T2)--V 6.208762 7.353207 + 84 (T2)--V 6.208762 7.353207 + 85 (T2)--V 6.208762 7.353207 + 86 (A1)--V 14.431066 33.183125 + Total kinetic energy from orbitals= 4.013868947948D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 18:45:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H4\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.09185419\H,1,1. + 09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47122063,1 + \H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64L-G09Rev + D.01\State=1-A1\HF=-40.2132149\MP2=-40.4115595\MP3=-40.4298542\PUHF=-4 + 0.2132149\PMP2-0=-40.4115595\MP4SDQ=-40.4317683\CCSD=-40.4317785\CCSD( + T)=-40.4380791\RMSD=5.397e-09\PG=TD [O(C1),4C3(H1)]\\@ + + + YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT + THEIR WATCHES AND STARTS SHAKING THEM. + Job cpu time: 0 days 0 hours 3 minutes 52.7 seconds. + File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 18:45:40 2019. diff --git a/G09/Molecules/VTZ/CH4.xyz b/G09/Molecules/VTZ/CH4.xyz new file mode 100644 index 0000000..3895f06 --- /dev/null +++ b/G09/Molecules/VTZ/CH4.xyz @@ -0,0 +1,8 @@ +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/G09/Molecules/VTZ/CH4O.inp b/G09/Molecules/VTZ/CH4O.inp new file mode 100644 index 0000000..d82d302 --- /dev/null +++ b/G09/Molecules/VTZ/CH4O.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Molecules/VTZ/CH4O.out b/G09/Molecules/VTZ/CH4O.out new file mode 100644 index 0000000..e91b8d7 --- /dev/null +++ b/G09/Molecules/VTZ/CH4O.out @@ -0,0 +1,8274 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4O.inp + Output=CH4O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-190120.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 190121. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 18:45:40 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 18:45:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Tue Mar 26 18:45:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 84 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 -0.087909850439 1.245358447892 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 -0.087909850439 1.245358447892 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 -0.087909850439 1.245358447892 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 -0.087909850439 1.245358447892 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 -0.087909850439 1.245358447892 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 -0.087909850439 1.245358447892 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom O2 Shell 11 S 7 bf 31 - 31 -0.087909850439 -1.429110438950 0.000000000000 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 12 S 6 bf 32 - 32 -0.087909850439 -1.429110438950 0.000000000000 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 13 S 1 bf 33 - 33 -0.087909850439 -1.429110438950 0.000000000000 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 14 S 1 bf 34 - 34 -0.087909850439 -1.429110438950 0.000000000000 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 15 P 3 bf 35 - 37 -0.087909850439 -1.429110438950 0.000000000000 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 16 P 1 bf 38 - 40 -0.087909850439 -1.429110438950 0.000000000000 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 17 P 1 bf 41 - 43 -0.087909850439 -1.429110438950 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 44 - 48 -0.087909850439 -1.429110438950 0.000000000000 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 19 D 1 bf 49 - 53 -0.087909850439 -1.429110438950 0.000000000000 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 20 F 1 bf 54 - 60 -0.087909850439 -1.429110438950 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 61 - 61 -2.064624975089 1.847465053989 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 22 S 1 bf 62 - 62 -2.064624975089 1.847465053989 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 63 - 63 -2.064624975089 1.847465053989 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 64 - 66 -2.064624975089 1.847465053989 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 67 - 69 -2.064624975089 1.847465053989 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 26 D 1 bf 70 - 74 -2.064624975089 1.847465053989 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 27 S 3 bf 75 - 75 1.641210976726 -1.985973206028 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 28 S 1 bf 76 - 76 1.641210976726 -1.985973206028 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 29 S 1 bf 77 - 77 1.641210976726 -1.985973206028 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 78 - 80 1.641210976726 -1.985973206028 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 31 P 1 bf 81 - 83 1.641210976726 -1.985973206028 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 32 D 1 bf 84 - 88 1.641210976726 -1.985973206028 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 33 S 3 bf 89 - 89 0.827075952253 2.049620488145 1.685197975052 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 34 S 1 bf 90 - 90 0.827075952253 2.049620488145 1.685197975052 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 35 S 1 bf 91 - 91 0.827075952253 2.049620488145 1.685197975052 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 36 P 1 bf 92 - 94 0.827075952253 2.049620488145 1.685197975052 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 37 P 1 bf 95 - 97 0.827075952253 2.049620488145 1.685197975052 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 38 D 1 bf 98 - 102 0.827075952253 2.049620488145 1.685197975052 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 39 S 3 bf 103 - 103 0.827075952253 2.049620488145 -1.685197975052 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 40 S 1 bf 104 - 104 0.827075952253 2.049620488145 -1.685197975052 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 41 S 1 bf 105 - 105 0.827075952253 2.049620488145 -1.685197975052 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 42 P 1 bf 106 - 108 0.827075952253 2.049620488145 -1.685197975052 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 43 P 1 bf 109 - 111 0.827075952253 2.049620488145 -1.685197975052 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 44 D 1 bf 112 - 116 0.827075952253 2.049620488145 -1.685197975052 + 0.1057000000D+01 0.1000000000D+01 + There are 85 symmetry adapted cartesian basis functions of A' symmetry. + There are 45 symmetry adapted cartesian basis functions of A" symmetry. + There are 74 symmetry adapted basis functions of A' symmetry. + There are 42 symmetry adapted basis functions of A" symmetry. + 116 basis functions, 172 primitive gaussians, 130 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 18:45:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 116 RedAO= T EigKep= 1.94D-03 NBF= 74 42 + NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 74 42 + Leave Link 302 at Tue Mar 26 18:45:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 18:45:41 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.267060349923 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") + (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') + (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") + (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") + (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') + (A') (A") (A') (A') (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Tue Mar 26 18:45:41 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + IVT= 71146 IEndB= 71146 NGot= 33554432 MDV= 33516957 + LenX= 33516957 LenY= 33499616 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + E= -114.965227029908 + DIIS: error= 3.37D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.965227029908 IErMin= 1 ErrMin= 3.37D-02 + ErrMax= 3.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-01 BMatP= 2.49D-01 + IDIUse=3 WtCom= 6.63D-01 WtEn= 3.37D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.569 Goal= None Shift= 0.000 + GapD= 0.569 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.39D-03 MaxDP=5.38D-02 OVMax= 1.02D-01 + + Cycle 2 Pass 0 IDiag 1: + RMSU= 2.38D-03 CP: 9.93D-01 + E= -115.064093627139 Delta-E= -0.098866597231 Rises=F Damp=F + DIIS: error= 1.84D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.064093627139 IErMin= 2 ErrMin= 1.84D-02 + ErrMax= 1.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-02 BMatP= 2.49D-01 + IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01 + Coeff-Com: 0.215D+00 0.785D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.176D+00 0.824D+00 + Gap= 0.619 Goal= None Shift= 0.000 + RMSDP=1.07D-03 MaxDP=2.98D-02 DE=-9.89D-02 OVMax= 4.38D-02 + + Cycle 3 Pass 0 IDiag 1: + RMSU= 5.66D-04 CP: 1.00D+00 6.25D-01 + E= -115.086550123843 Delta-E= -0.022456496704 Rises=F Damp=F + DIIS: error= 4.89D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.086550123843 IErMin= 3 ErrMin= 4.89D-03 + ErrMax= 4.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-03 BMatP= 3.63D-02 + IDIUse=3 WtCom= 9.51D-01 WtEn= 4.89D-02 + Coeff-Com: -0.191D-01 0.211D+00 0.808D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.181D-01 0.200D+00 0.818D+00 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=2.36D-04 MaxDP=6.90D-03 DE=-2.25D-02 OVMax= 1.22D-02 + + Cycle 4 Pass 0 IDiag 1: + RMSU= 1.26D-04 CP: 1.00D+00 7.00D-01 8.49D-01 + E= -115.088834394526 Delta-E= -0.002284270683 Rises=F Damp=F + DIIS: error= 8.34D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.088834394526 IErMin= 4 ErrMin= 8.34D-04 + ErrMax= 8.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-05 BMatP= 3.64D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.34D-03 + Coeff-Com: -0.797D-02 0.289D-01 0.195D+00 0.784D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.791D-02 0.287D-01 0.194D+00 0.786D+00 + Gap= 0.586 Goal= None Shift= 0.000 + RMSDP=4.89D-05 MaxDP=8.70D-04 DE=-2.28D-03 OVMax= 2.63D-03 + + Cycle 5 Pass 0 IDiag 1: + RMSU= 4.04D-05 CP: 1.00D+00 7.00D-01 8.97D-01 9.56D-01 + E= -115.088913055558 Delta-E= -0.000078661032 Rises=F Damp=F + DIIS: error= 2.65D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.088913055558 IErMin= 5 ErrMin= 2.65D-04 + ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-06 BMatP= 9.23D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 + Coeff-Com: 0.141D-02-0.175D-01-0.667D-01 0.102D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.141D-02-0.175D-01-0.666D-01 0.101D-01 0.107D+01 + Gap= 0.586 Goal= None Shift= 0.000 + RMSDP=2.15D-05 MaxDP=4.42D-04 DE=-7.87D-05 OVMax= 8.62D-04 + + Cycle 6 Pass 0 IDiag 1: + RMSU= 7.71D-06 CP: 1.00D+00 6.99D-01 9.09D-01 1.08D+00 1.26D+00 + E= -115.088920810525 Delta-E= -0.000007754966 Rises=F Damp=F + DIIS: error= 4.45D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.088920810525 IErMin= 6 ErrMin= 4.45D-05 + ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 5.16D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D-03-0.172D-02-0.883D-02-0.453D-01-0.751D-01 0.113D+01 + Coeff: 0.433D-03-0.172D-02-0.883D-02-0.453D-01-0.751D-01 0.113D+01 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=6.61D-06 MaxDP=1.20D-04 DE=-7.75D-06 OVMax= 2.83D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -115.088921049613 Delta-E= -0.000000239088 Rises=F Damp=F + DIIS: error= 8.62D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -115.088921049613 IErMin= 1 ErrMin= 8.62D-06 + ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-09 BMatP= 8.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=6.61D-06 MaxDP=1.20D-04 DE=-2.39D-07 OVMax= 5.47D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 9.59D-07 CP: 1.00D+00 + E= -115.088921067672 Delta-E= -0.000000018059 Rises=F Damp=F + DIIS: error= 4.25D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.088921067672 IErMin= 2 ErrMin= 4.25D-06 + ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 8.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.255D+00 0.125D+01 + Coeff: -0.255D+00 0.125D+01 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=5.29D-07 MaxDP=1.34D-05 DE=-1.81D-08 OVMax= 3.46D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.88D-07 CP: 1.00D+00 1.51D+00 + E= -115.088921071543 Delta-E= -0.000000003871 Rises=F Damp=F + DIIS: error= 2.48D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.088921071543 IErMin= 3 ErrMin= 2.48D-06 + ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 1.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.276D+00 0.421D+00 0.855D+00 + Coeff: -0.276D+00 0.421D+00 0.855D+00 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=2.17D-07 MaxDP=5.81D-06 DE=-3.87D-09 OVMax= 1.22D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 9.05D-08 CP: 1.00D+00 1.72D+00 9.56D-01 + E= -115.088921072142 Delta-E= -0.000000000599 Rises=F Damp=F + DIIS: error= 2.32D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.088921072142 IErMin= 4 ErrMin= 2.32D-07 + ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 4.64D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.518D-01-0.118D+00-0.116D+00 0.118D+01 + Coeff: 0.518D-01-0.118D+00-0.116D+00 0.118D+01 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=3.54D-08 MaxDP=6.51D-07 DE=-5.99D-10 OVMax= 2.02D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 8.70D-09 CP: 1.00D+00 1.73D+00 1.03D+00 1.31D+00 + E= -115.088921072154 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 8.28D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.088921072154 IErMin= 5 ErrMin= 8.28D-08 + ErrMax= 8.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-13 BMatP= 6.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.140D-01-0.226D-01-0.383D-01 0.349D-01 0.101D+01 + Coeff: 0.140D-01-0.226D-01-0.383D-01 0.349D-01 0.101D+01 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=5.49D-09 MaxDP=9.45D-08 DE=-1.21D-11 OVMax= 3.37D-07 + + SCF Done: E(ROHF) = -115.088921072 A.U. after 11 cycles + NFock= 11 Conv=0.55D-08 -V/T= 2.0014 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.149225622275D+02 PE=-3.518290141534D+02 EE= 8.150561287238D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 18:45:52 2019, MaxMem= 33554432 cpu: 9.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.99D-04 + Largest core mixing into a valence orbital is 2.43D-05 + Largest valence mixing into a core orbital is 1.99D-04 + Largest core mixing into a valence orbital is 2.43D-05 + Range of M.O.s used for correlation: 3 116 + NBasis= 116 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 114 NOA= 7 NOB= 7 NVA= 107 NVB= 107 + + **** Warning!!: The largest alpha MO coefficient is 0.11577102D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11577102D+02 + + Singles contribution to E2= -0.4117387632D-13 + Leave Link 801 at Tue Mar 26 18:45:54 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33001758 + LASXX= 2487893 LTotXX= 2487893 LenRXX= 5057072 + LTotAB= 2569179 MaxLAS= 5619516 LenRXY= 0 + NonZer= 7544965 LenScr= 11796480 LnRSAI= 5619516 + LnScr1= 8912896 LExtra= 0 Total= 31385964 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33001758 + LASXX= 2487893 LTotXX= 2487893 LenRXX= 4751247 + LTotAB= 2263354 MaxLAS= 5619516 LenRXY= 0 + NonZer= 7239140 LenScr= 11534336 LnRSAI= 5619516 + LnScr1= 8912896 LExtra= 0 Total= 30817995 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1327168249D-01 E2= -0.4911042183D-01 + alpha-beta T2 = 0.8494236892D-01 E2= -0.3301800236D+00 + beta-beta T2 = 0.1327168249D-01 E2= -0.4911042183D-01 + ANorm= 0.1054270238D+01 + E2 = -0.4284008672D+00 EUMP2 = -0.11551732193938D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11508892107D+03 E(PMP2)= -0.11551732194D+03 + Leave Link 804 at Tue Mar 26 18:46:01 2019, MaxMem= 33554432 cpu: 5.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Would need an additional 1253634 words for in-memory AO integral storage. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T ISym2E=-1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + MP4(R+Q)= 0.23095086D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.8068143D-02 conv= 1.00D-05. + RLE energy= -0.4207016377 + E3= -0.15254953D-01 EROMP3= -0.11553257689D+03 + E4(SDQ)= -0.38217434D-02 ROMP4(SDQ)= -0.11553639864D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.42056073 E(Corr)= -115.50948181 + NORM(A)= 0.10519610D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.3318479D-01 conv= 1.00D-05. + RLE energy= -0.4234052263 + DE(Corr)= -0.43543325 E(CORR)= -115.52435432 Delta=-1.49D-02 + NORM(A)= 0.10527353D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 3.6785291D-01 conv= 1.00D-05. + RLE energy= -0.4353355608 + DE(Corr)= -0.43716867 E(CORR)= -115.52608974 Delta=-1.74D-03 + NORM(A)= 0.10570397D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.9940328D-01 conv= 1.00D-05. + RLE energy= -0.4501770146 + DE(Corr)= -0.44165938 E(CORR)= -115.53058045 Delta=-4.49D-03 + NORM(A)= 0.10645040D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 5.5452348D-02 conv= 1.00D-05. + RLE energy= -0.4465250020 + DE(Corr)= -0.44840652 E(CORR)= -115.53732759 Delta=-6.75D-03 + NORM(A)= 0.10625945D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 8.5030876D-03 conv= 1.00D-05. + RLE energy= -0.4469860292 + DE(Corr)= -0.44677121 E(CORR)= -115.53569228 Delta= 1.64D-03 + NORM(A)= 0.10628542D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 8.1939278D-04 conv= 1.00D-05. + RLE energy= -0.4469808550 + DE(Corr)= -0.44698158 E(CORR)= -115.53590265 Delta=-2.10D-04 + NORM(A)= 0.10628559D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 3.3342732D-04 conv= 1.00D-05. + RLE energy= -0.4469821463 + DE(Corr)= -0.44698360 E(CORR)= -115.53590468 Delta=-2.03D-06 + NORM(A)= 0.10628555D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.1546899D-04 conv= 1.00D-05. + RLE energy= -0.4469820386 + DE(Corr)= -0.44698155 E(CORR)= -115.53590262 Delta= 2.05D-06 + NORM(A)= 0.10628558D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.6419860D-05 conv= 1.00D-05. + RLE energy= -0.4469817861 + DE(Corr)= -0.44698192 E(CORR)= -115.53590300 Delta=-3.76D-07 + NORM(A)= 0.10628559D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.7144589D-05 conv= 1.00D-05. + RLE energy= -0.4469818968 + DE(Corr)= -0.44698187 E(CORR)= -115.53590294 Delta= 5.54D-08 + NORM(A)= 0.10628560D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.7198816D-06 conv= 1.00D-05. + RLE energy= -0.4469819251 + DE(Corr)= -0.44698192 E(CORR)= -115.53590299 Delta=-4.69D-08 + NORM(A)= 0.10628560D+01 + CI/CC converged in 12 iterations to DelEn=-4.69D-08 Conv= 1.00D-07 ErrA1= 4.72D-06 Conv= 1.00D-05 + Largest amplitude= 2.28D-02 + Time for triples= 204.14 seconds. + T4(CCSD)= -0.15272837D-01 + T5(CCSD)= 0.46752645D-03 + CCSD(T)= -0.11555070830D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 19:07:16 2019, MaxMem= 33554432 cpu: 287.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") + (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") + (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") + (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") + (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") + (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') + (A') (A") (A') (A') (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.55358 -11.27120 -1.35586 -0.92145 -0.68887 + Alpha occ. eigenvalues -- -0.61660 -0.59124 -0.50054 -0.44826 + Alpha virt. eigenvalues -- 0.13829 0.17794 0.22047 0.22361 0.29150 + Alpha virt. eigenvalues -- 0.38719 0.40532 0.54481 0.58343 0.62016 + Alpha virt. eigenvalues -- 0.62446 0.63664 0.68960 0.70115 0.72019 + Alpha virt. eigenvalues -- 0.83162 0.86581 0.87036 0.92828 1.06697 + Alpha virt. eigenvalues -- 1.09880 1.17844 1.19041 1.26069 1.26972 + Alpha virt. eigenvalues -- 1.28010 1.36928 1.44345 1.48750 1.51958 + Alpha virt. eigenvalues -- 1.54314 1.58161 1.61740 1.76468 2.09228 + Alpha virt. eigenvalues -- 2.18085 2.20110 2.30424 2.32385 2.49224 + Alpha virt. eigenvalues -- 2.51204 2.58071 2.80099 2.94785 3.05744 + Alpha virt. eigenvalues -- 3.10445 3.11713 3.14440 3.22595 3.24074 + Alpha virt. eigenvalues -- 3.31099 3.31160 3.34029 3.38755 3.49621 + Alpha virt. eigenvalues -- 3.61315 3.63118 3.69369 3.70366 3.74463 + Alpha virt. eigenvalues -- 3.75777 3.80954 3.82717 3.90082 3.99723 + Alpha virt. eigenvalues -- 4.02075 4.11568 4.15543 4.16645 4.24162 + Alpha virt. eigenvalues -- 4.25061 4.28306 4.39412 4.43212 4.45816 + Alpha virt. eigenvalues -- 4.54927 4.57299 4.70689 4.76813 4.97803 + Alpha virt. eigenvalues -- 5.02263 5.03685 5.19486 5.25557 5.29842 + Alpha virt. eigenvalues -- 5.35771 5.40365 5.52442 5.52591 5.54329 + Alpha virt. eigenvalues -- 5.78633 5.94156 6.18572 6.20381 6.24114 + Alpha virt. eigenvalues -- 6.43793 6.64021 6.99000 7.12216 7.17419 + Alpha virt. eigenvalues -- 7.23313 7.35450 7.42561 7.59520 7.90942 + Alpha virt. eigenvalues -- 12.12646 13.61469 + Molecular Orbital Coefficients: + 1 2 3 4 5 + 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0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.007287 0.000000 + 2 O -0.404463 0.000000 + 3 H 0.088160 0.000000 + 4 H 0.222273 0.000000 + 5 H 0.050659 0.000000 + 6 H 0.050659 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.182191 0.000000 + 2 O -0.182191 0.000000 + Electronic spatial extent (au): = 84.1463 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4403 Y= 1.0216 Z= 0.0000 Tot= 1.7658 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.6141 YY= -13.2430 ZZ= -13.6519 + XY= -2.1189 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.2223 YY= -0.4067 ZZ= -0.8156 + XY= -2.1189 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2325 YYY= -3.7400 ZZZ= 0.0000 XYY= 2.3474 + XXY= -2.3650 XXZ= 0.0000 XZZ= 0.6504 YZZ= -0.3951 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.7498 YYYY= -61.8325 ZZZZ= -19.5070 XXXY= -1.3101 + XXXZ= 0.0000 YYYX= -1.2628 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.1529 XXZZ= -6.8085 YYZZ= -13.8714 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9321 + N-N= 4.031191798138D+01 E-N=-3.518290122291D+02 KE= 1.149225622275D+02 + Symmetry A' KE= 1.083622901297D+02 + Symmetry A" KE= 6.560272097769D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.553579 29.192144 + 2 O -11.271196 16.023060 + 3 O -1.355864 2.537916 + 4 O -0.921452 1.500053 + 5 O -0.688873 1.615749 + 6 O -0.616603 1.307032 + 7 O -0.591244 1.656774 + 8 O -0.500538 1.655449 + 9 O -0.448265 1.973104 + 10 V 0.138291 0.448991 + 11 V 0.177941 0.570990 + 12 V 0.220468 0.466515 + 13 V 0.223605 0.485458 + 14 V 0.291495 0.758271 + 15 V 0.387188 0.621205 + 16 V 0.405321 0.651531 + 17 V 0.544809 1.545061 + 18 V 0.583433 1.818388 + 19 V 0.620157 1.370458 + 20 V 0.624456 1.344845 + 21 V 0.636643 1.537415 + 22 V 0.689599 1.587730 + 23 V 0.701149 1.214381 + 24 V 0.720188 1.388517 + 25 V 0.831617 1.675429 + 26 V 0.865809 1.100736 + 27 V 0.870363 1.320146 + 28 V 0.928278 1.280471 + 29 V 1.066973 1.233128 + 30 V 1.098800 1.369036 + 31 V 1.178443 1.588476 + 32 V 1.190408 1.541165 + 33 V 1.260691 1.612696 + 34 V 1.269723 1.739215 + 35 V 1.280100 2.236292 + 36 V 1.369284 1.730889 + 37 V 1.443452 1.903589 + 38 V 1.487504 2.004298 + 39 V 1.519579 2.077274 + 40 V 1.543136 2.171946 + 41 V 1.581614 2.426548 + 42 V 1.617404 2.886138 + 43 V 1.764678 3.087422 + 44 V 2.092283 2.653660 + 45 V 2.180854 2.808484 + 46 V 2.201105 2.815288 + 47 V 2.304242 3.415663 + 48 V 2.323850 3.097636 + 49 V 2.492242 3.434311 + 50 V 2.512042 3.478667 + 51 V 2.580710 3.816431 + 52 V 2.800990 4.431215 + 53 V 2.947852 4.642460 + 54 V 3.057439 4.603779 + 55 V 3.104453 3.619452 + 56 V 3.117131 4.277848 + 57 V 3.144396 3.914429 + 58 V 3.225947 4.078000 + 59 V 3.240743 3.940713 + 60 V 3.310990 4.731725 + 61 V 3.311596 4.606416 + 62 V 3.340292 4.880032 + 63 V 3.387549 4.816898 + 64 V 3.496205 4.389762 + 65 V 3.613153 4.020372 + 66 V 3.631184 4.802886 + 67 V 3.693695 4.629156 + 68 V 3.703665 4.664811 + 69 V 3.744629 4.563991 + 70 V 3.757772 4.333806 + 71 V 3.809535 4.572936 + 72 V 3.827174 4.859607 + 73 V 3.900816 4.694950 + 74 V 3.997234 4.513066 + 75 V 4.020753 4.532045 + 76 V 4.115676 4.939761 + 77 V 4.155432 5.640089 + 78 V 4.166447 5.772344 + 79 V 4.241624 4.701849 + 80 V 4.250607 4.813391 + 81 V 4.283057 4.870941 + 82 V 4.394118 4.793747 + 83 V 4.432116 4.880055 + 84 V 4.458158 5.706165 + 85 V 4.549267 5.299582 + 86 V 4.572993 5.273504 + 87 V 4.706895 7.136899 + 88 V 4.768131 6.644034 + 89 V 4.978027 6.341573 + 90 V 5.022634 7.028441 + 91 V 5.036846 5.868198 + 92 V 5.194859 7.337348 + 93 V 5.255569 6.895324 + 94 V 5.298417 6.175005 + 95 V 5.357713 6.591488 + 96 V 5.403653 5.941754 + 97 V 5.524418 6.209313 + 98 V 5.525908 6.572079 + 99 V 5.543295 6.344330 + 100 V 5.786333 7.602482 + 101 V 5.941559 6.912368 + 102 V 6.185717 7.317943 + 103 V 6.203808 7.534987 + 104 V 6.241137 7.372394 + 105 V 6.437928 7.611054 + 106 V 6.640211 8.983038 + 107 V 6.990005 9.130173 + 108 V 7.122157 8.623834 + 109 V 7.174186 9.125248 + 110 V 7.233127 9.560118 + 111 V 7.354495 9.484851 + 112 V 7.425608 10.212100 + 113 V 7.595196 9.800120 + 114 V 7.909420 10.722937 + 115 V 12.126463 30.940403 + 116 V 13.614689 31.340317 + Total kinetic energy from orbitals= 1.149225622275D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 19:07:17 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H4O1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1, + 1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1. + ,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.10 + 037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF= + -115.0889211\MP2=-115.5173219\MP3=-115.5325769\PUHF=-115.0889211\PMP2- + 0=-115.5173219\MP4SDQ=-115.5363986\CCSD=-115.535903\CCSD(T)=-115.55070 + 83\RMSD=5.494e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ + + + BLESSED ARE THOSE WHO NOUGHT EXPECT, + FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT + Job cpu time: 0 days 0 hours 5 minutes 4.6 seconds. + File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 19:07:17 2019. diff --git a/G09/Molecules/VTZ/CH4O.xyz b/G09/Molecules/VTZ/CH4O.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Molecules/VTZ/CH4O.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Molecules/VTZ/CN.inp b/G09/Molecules/VTZ/CN.inp new file mode 100644 index 0000000..d2cda8e --- /dev/null +++ b/G09/Molecules/VTZ/CN.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +C +N,1,R + +R=1.16945125 diff --git a/G09/Molecules/VTZ/CN.out b/G09/Molecules/VTZ/CN.out new file mode 100644 index 0000000..0b15ad5 --- /dev/null +++ b/G09/Molecules/VTZ/CN.out @@ -0,0 +1,2910 @@ + Entering Gaussian System, Link 0=g09 + Input=CN.inp + Output=CN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-190226.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 190227. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 19:07:17 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + N 1 R + Variables: + R 1.16945 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 14 + AtmWgt= 12.0000000 14.0030740 + NucSpn= 0 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 + NMagM= 0.0000000 0.4037610 + AtZNuc= 6.0000000 7.0000000 + Leave Link 101 at Tue Mar 26 19:07:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.169451 + --------------------------------------------------------------------- + Stoichiometry CN(2) + Framework group C*V[C*(CN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.629705 + 2 7 0 0.000000 0.000000 0.539747 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002 + Leave Link 202 at Tue Mar 26 19:07:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 52 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.189969085987 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.189969085987 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.189969085987 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.189969085987 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.189969085987 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.189969085987 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -1.189969085987 + 0.7610000000D+00 0.1000000000D+01 + Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 1.019973502274 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 1.019973502274 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 1.019973502274 + 0.1293000000D+01 0.1000000000D+01 + Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.019973502274 + 0.1787000000D+00 0.1000000000D+01 + Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 1.019973502274 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.019973502274 + 0.5550000000D+00 0.1000000000D+01 + Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 1.019973502274 + 0.1725000000D+00 0.1000000000D+01 + Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 1.019973502274 + 0.1654000000D+01 0.1000000000D+01 + Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 1.019973502274 + 0.4690000000D+00 0.1000000000D+01 + Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 1.019973502274 + 0.1093000000D+01 0.1000000000D+01 + There are 32 symmetry adapted cartesian basis functions of A1 symmetry. + There are 6 symmetry adapted cartesian basis functions of A2 symmetry. + There are 16 symmetry adapted cartesian basis functions of B1 symmetry. + There are 16 symmetry adapted cartesian basis functions of B2 symmetry. + There are 26 symmetry adapted basis functions of A1 symmetry. + There are 6 symmetry adapted basis functions of A2 symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 14 symmetry adapted basis functions of B2 symmetry. + 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions + 7 alpha electrons 6 beta electrons + nuclear repulsion energy 19.0050186023 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 19:07:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 60 RedAO= T EigKep= 3.96D-03 NBF= 26 6 14 14 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14 + Leave Link 302 at Tue Mar 26 19:07:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 19:07:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.21D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.2032730253743 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) + (DLTA) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Tue Mar 26 19:07:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3678799. + IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561 + LenX= 32648561 LenY= 32643220 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.1366037067088 + DIIS: error= 5.21D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.1366037067088 IErMin= 1 ErrMin= 5.21D-02 + ErrMax= 5.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-01 BMatP= 1.77D-01 + IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.443 Goal= None Shift= 0.000 + GapD= 0.443 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.18D-03 MaxDP=1.74D-01 OVMax= 1.33D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.1562952965169 Delta-E= -0.019691589808 Rises=F Damp=F + DIIS: error= 5.14D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.1562952965169 IErMin= 2 ErrMin= 5.14D-02 + ErrMax= 5.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-02 BMatP= 1.77D-01 + IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01 + Coeff-Com: 0.336D+00 0.664D+00 + Coeff-En: 0.399D+00 0.601D+00 + Coeff: 0.369D+00 0.631D+00 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=3.23D-03 MaxDP=7.68D-02 DE=-1.97D-02 OVMax= 9.51D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -92.2047800283326 Delta-E= -0.048484731816 Rises=F Damp=F + DIIS: error= 2.30D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.2047800283326 IErMin= 3 ErrMin= 2.30D-02 + ErrMax= 2.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 6.56D-02 + IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01 + Coeff-Com: -0.270D-01 0.309D+00 0.718D+00 + Coeff-En: 0.000D+00 0.870D-01 0.913D+00 + Coeff: -0.208D-01 0.258D+00 0.763D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.28D-03 MaxDP=4.52D-02 DE=-4.85D-02 OVMax= 3.96D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.2163739113688 Delta-E= -0.011593883036 Rises=F Damp=F + DIIS: error= 2.20D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.2163739113688 IErMin= 4 ErrMin= 2.20D-03 + ErrMax= 2.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 1.48D-02 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 + Coeff-Com: -0.100D-01 0.139D-01 0.128D+00 0.868D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.983D-02 0.136D-01 0.125D+00 0.871D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.56D-04 MaxDP=8.53D-03 DE=-1.16D-02 OVMax= 4.20D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -92.2172761647138 Delta-E= -0.000902253345 Rises=F Damp=F + DIIS: error= 2.27D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.2172761647138 IErMin= 4 ErrMin= 2.20D-03 + ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 2.39D-04 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 + Coeff-Com: 0.544D-02 0.217D-02-0.152D+00-0.328D+00 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.532D-02 0.212D-02-0.149D+00-0.320D+00 0.146D+01 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=3.26D-04 MaxDP=6.02D-03 DE=-9.02D-04 OVMax= 6.15D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -92.2177882524975 Delta-E= -0.000512087784 Rises=F Damp=F + DIIS: error= 8.05D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.2177882524975 IErMin= 6 ErrMin= 8.05D-04 + ErrMax= 8.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 1.19D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.05D-03 + Coeff-Com: -0.393D-02 0.192D-01 0.838D-01 0.231D-01-0.886D+00 0.176D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.389D-02 0.191D-01 0.832D-01 0.229D-01-0.878D+00 0.176D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=2.08D-04 MaxDP=4.47D-03 DE=-5.12D-04 OVMax= 3.56D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -92.2179129592055 Delta-E= -0.000124706708 Rises=F Damp=F + DIIS: error= 1.63D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.2179129592055 IErMin= 7 ErrMin= 1.63D-04 + ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-07 BMatP= 1.47D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 + Coeff-Com: -0.552D-03-0.183D-02 0.134D-01 0.581D-01-0.814D-01-0.339D+00 + Coeff-Com: 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.551D-03-0.183D-02 0.134D-01 0.580D-01-0.813D-01-0.338D+00 + Coeff: 0.135D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=6.31D-05 MaxDP=1.24D-03 DE=-1.25D-04 OVMax= 1.01D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -92.2179193611289 Delta-E= -0.000006401923 Rises=F Damp=F + DIIS: error= 3.60D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.2179193611289 IErMin= 8 ErrMin= 3.60D-05 + ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 7.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-03-0.132D-02-0.455D-02-0.459D-02 0.454D-01-0.624D-01 + Coeff-Com: -0.288D-01 0.106D+01 + Coeff: 0.249D-03-0.132D-02-0.455D-02-0.459D-02 0.454D-01-0.624D-01 + Coeff: -0.288D-01 0.106D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=6.18D-06 MaxDP=1.73D-04 DE=-6.40D-06 OVMax= 8.53D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -92.2179193891362 Delta-E= -0.000000028007 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.2179193891362 IErMin= 9 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 3.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.945D-05-0.126D-03 0.444D-04-0.490D-03 0.196D-02 0.528D-02 + Coeff-Com: -0.304D-01 0.216D-01 0.100D+01 + Coeff: 0.945D-05-0.126D-03 0.444D-04-0.490D-03 0.196D-02 0.528D-02 + Coeff: -0.304D-01 0.216D-01 0.100D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=1.86D-06 MaxDP=4.24D-05 DE=-2.80D-08 OVMax= 3.19D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -92.2179193947139 Delta-E= -0.000000005578 Rises=F Damp=F + DIIS: error= 3.73D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -92.2179193947139 IErMin=10 ErrMin= 3.73D-06 + ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-10 BMatP= 5.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.804D-05-0.269D-05 0.205D-03 0.375D-03-0.149D-02 0.194D-02 + Coeff-Com: 0.569D-02-0.595D-01-0.163D-01 0.107D+01 + Coeff: -0.804D-05-0.269D-05 0.205D-03 0.375D-03-0.149D-02 0.194D-02 + Coeff: 0.569D-02-0.595D-01-0.163D-01 0.107D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=1.03D-06 MaxDP=3.00D-05 DE=-5.58D-09 OVMax= 1.30D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -92.2179193956963 Delta-E= -0.000000000982 Rises=F Damp=F + DIIS: error= 4.97D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -92.2179193956963 IErMin=11 ErrMin= 4.97D-07 + ErrMax= 4.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-12 BMatP= 4.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.237D-06 0.884D-06-0.159D-05 0.918D-06-0.669D-04 0.882D-04 + Coeff-Com: 0.137D-02-0.348D-02-0.478D-01 0.398D-01 0.101D+01 + Coeff: -0.237D-06 0.884D-06-0.159D-05 0.918D-06-0.669D-04 0.882D-04 + Coeff: 0.137D-02-0.348D-02-0.478D-01 0.398D-01 0.101D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=1.96D-07 MaxDP=3.81D-06 DE=-9.82D-10 OVMax= 1.96D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -92.2179193957180 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 5.05D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -92.2179193957180 IErMin=12 ErrMin= 5.05D-08 + ErrMax= 5.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-14 BMatP= 8.29D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.263D-06 0.545D-06-0.697D-05-0.215D-04 0.374D-04-0.478D-04 + Coeff-Com: -0.347D-03 0.245D-02 0.354D-02-0.506D-01-0.336D-01 0.108D+01 + Coeff: 0.263D-06 0.545D-06-0.697D-05-0.215D-04 0.374D-04-0.478D-04 + Coeff: -0.347D-03 0.245D-02 0.354D-02-0.506D-01-0.336D-01 0.108D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=2.88D-08 MaxDP=7.48D-07 DE=-2.16D-11 OVMax= 2.43D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -92.2179193957185 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.65D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -92.2179193957185 IErMin=13 ErrMin= 8.65D-09 + ErrMax= 8.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-15 BMatP= 9.32D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-07 0.559D-07 0.258D-06-0.749D-07 0.443D-05-0.174D-05 + Coeff-Com: -0.310D-04-0.280D-04 0.593D-03 0.118D-02-0.118D-01-0.325D-01 + Coeff-Com: 0.104D+01 + Coeff: -0.135D-07 0.559D-07 0.258D-06-0.749D-07 0.443D-05-0.174D-05 + Coeff: -0.310D-04-0.280D-04 0.593D-03 0.118D-02-0.118D-01-0.325D-01 + Coeff: 0.104D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=2.39D-09 MaxDP=4.88D-08 DE=-4.83D-13 OVMax= 1.86D-08 + + SCF Done: E(ROHF) = -92.2179193957 A.U. after 13 cycles + NFock= 13 Conv=0.24D-08 -V/T= 2.0025 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.199050968137D+01 PE=-2.540126717123D+02 EE= 5.079922403290D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 19:07:20 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.21D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.92D-04 + Largest core mixing into a valence orbital is 3.66D-05 + Largest valence mixing into a core orbital is 2.12D-04 + Largest core mixing into a valence orbital is 4.33D-05 + Range of M.O.s used for correlation: 3 60 + NBasis= 60 NAE= 7 NBE= 6 NFC= 2 NFV= 0 + NROrb= 58 NOA= 5 NOB= 4 NVA= 53 NVB= 54 + Singles contribution to E2= -0.2705609713D-02 + Leave Link 801 at Tue Mar 26 19:07:20 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33264091 + LASXX= 116060 LTotXX= 116060 LenRXX= 116060 + LTotAB= 124767 MaxLAS= 720650 LenRXY= 720650 + NonZer= 769370 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2409574 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33264091 + LASXX= 93557 LTotXX= 93557 LenRXX= 576520 + LTotAB= 83367 MaxLAS= 576520 LenRXY= 83367 + NonZer= 615496 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2101679 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1636231579D-01 E2= -0.4495874342D-01 + alpha-beta T2 = 0.8782927723D-01 E2= -0.2375507488D+00 + beta-beta T2 = 0.1543264830D-01 E2= -0.3801103021D-01 + ANorm= 0.1059305304D+01 + E2 = -0.3232261321D+00 EUMP2 = -0.92541145527834D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.92217919396D+02 E(PMP2)= -0.92541145528D+02 + Leave Link 804 at Tue Mar 26 19:07:22 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3622503. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.30295491D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.1645139D-02 conv= 1.00D-05. + RLE energy= -0.3141423024 + E3= 0.61346629D-02 EROMP3= -0.92535010865D+02 + E4(SDQ)= -0.11033192D-01 ROMP4(SDQ)= -0.92546044057D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31387410 E(Corr)= -92.531793494 + NORM(A)= 0.10550917D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.7918869D-01 conv= 1.00D-05. + RLE energy= -0.3128324319 + DE(Corr)= -0.30761008 E(CORR)= -92.525529481 Delta= 6.26D-03 + NORM(A)= 0.10546360D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.0484379D-01 conv= 1.00D-05. + RLE energy= -0.3194490239 + DE(Corr)= -0.31095927 E(CORR)= -92.528878665 Delta=-3.35D-03 + NORM(A)= 0.10600208D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.9046958D-01 conv= 1.00D-05. + RLE energy= -0.3344318581 + DE(Corr)= -0.31677988 E(CORR)= -92.534699275 Delta=-5.82D-03 + NORM(A)= 0.11028248D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.0700737D-01 conv= 1.00D-05. + RLE energy= -0.3320177637 + DE(Corr)= -0.33800318 E(CORR)= -92.555922575 Delta=-2.12D-02 + NORM(A)= 0.10953973D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.2961583D-02 conv= 1.00D-05. + RLE energy= -0.3295569611 + DE(Corr)= -0.33255883 E(CORR)= -92.550478222 Delta= 5.44D-03 + NORM(A)= 0.10907661D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4052455D-02 conv= 1.00D-05. + RLE energy= -0.3294429107 + DE(Corr)= -0.32935449 E(CORR)= -92.547273885 Delta= 3.20D-03 + NORM(A)= 0.10937913D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.7782772D-03 conv= 1.00D-05. + RLE energy= -0.3296308403 + DE(Corr)= -0.32970400 E(CORR)= -92.547623400 Delta=-3.50D-04 + NORM(A)= 0.10944574D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.9254371D-03 conv= 1.00D-05. + RLE energy= -0.3296349472 + DE(Corr)= -0.32957203 E(CORR)= -92.547491425 Delta= 1.32D-04 + NORM(A)= 0.10948983D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.0230730D-03 conv= 1.00D-05. + RLE energy= -0.3295928599 + DE(Corr)= -0.32962326 E(CORR)= -92.547542656 Delta=-5.12D-05 + NORM(A)= 0.10947742D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.2368250D-04 conv= 1.00D-05. + RLE energy= -0.3296218104 + DE(Corr)= -0.32960719 E(CORR)= -92.547526588 Delta= 1.61D-05 + NORM(A)= 0.10948246D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.9478927D-04 conv= 1.00D-05. + RLE energy= -0.3296008737 + DE(Corr)= -0.32960496 E(CORR)= -92.547524357 Delta= 2.23D-06 + NORM(A)= 0.10948243D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.5787861D-04 conv= 1.00D-05. + RLE energy= -0.3296129472 + DE(Corr)= -0.32960995 E(CORR)= -92.547529341 Delta=-4.98D-06 + NORM(A)= 0.10948456D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 9.2741504D-05 conv= 1.00D-05. + RLE energy= -0.3296090520 + DE(Corr)= -0.32960935 E(CORR)= -92.547528747 Delta= 5.94D-07 + NORM(A)= 0.10948500D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.6348015D-05 conv= 1.00D-05. + RLE energy= -0.3296106585 + DE(Corr)= -0.32961073 E(CORR)= -92.547530123 Delta=-1.38D-06 + NORM(A)= 0.10948516D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.3271739D-05 conv= 1.00D-05. + RLE energy= -0.3296102455 + DE(Corr)= -0.32961010 E(CORR)= -92.547529497 Delta= 6.26D-07 + NORM(A)= 0.10948517D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 9.5616635D-06 conv= 1.00D-05. + RLE energy= -0.3296098541 + DE(Corr)= -0.32961006 E(CORR)= -92.547529456 Delta= 4.14D-08 + NORM(A)= 0.10948513D+01 + CI/CC converged in 17 iterations to DelEn= 4.14D-08 Conv= 1.00D-07 ErrA1= 9.56D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 4 7 -0.215008D+00 + Largest amplitude= 2.15D-01 + Time for triples= 54.64 seconds. + T4(CCSD)= -0.23503313D-01 + T5(CCSD)= 0.36510891D-02 + CCSD(T)= -0.92567381680D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 19:15:16 2019, MaxMem= 33554432 cpu: 62.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) + (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -15.63021 -11.36792 -1.26762 -0.72836 -0.58850 + Alpha occ. eigenvalues -- -0.52261 -0.52261 + Alpha virt. eigenvalues -- 0.14219 0.14219 0.27084 0.38083 0.42881 + Alpha virt. eigenvalues -- 0.42881 0.61177 0.70675 0.70675 0.79369 + Alpha virt. eigenvalues -- 0.79369 0.81212 1.01996 1.01996 1.08682 + Alpha virt. eigenvalues -- 1.40125 1.40125 1.53372 1.76980 1.76980 + Alpha virt. eigenvalues -- 2.03353 2.30155 2.30155 2.51893 2.90302 + Alpha virt. eigenvalues -- 2.90302 3.02005 3.02005 3.08608 3.13547 + Alpha virt. eigenvalues -- 3.13547 3.22867 3.22867 3.30126 3.30126 + Alpha virt. eigenvalues -- 3.44180 3.74721 3.74721 4.29142 4.30331 + Alpha virt. eigenvalues -- 4.30331 4.79676 4.79676 4.96571 4.96571 + Alpha virt. eigenvalues -- 5.25031 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0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.00000 0.00000 0.00000 0.00051 0.00000 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00059 + 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 8D-1 0.00058 + 47 8D+2 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 + 49 9D 0 0.00000 0.00000 0.00000 0.00123 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00221 + 51 9D-1 0.00059 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 9D-1 0.00221 + 52 9D+2 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00009 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00010 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 10F-1 0.00010 + 57 10F+2 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.96490 0.98309 0.98180 0.00129 + 2 2S 0.80747 0.49948 0.30799 0.19150 + 3 3S 0.18420 0.10825 0.07595 0.03230 + 4 4S 0.31907 0.25456 0.06451 0.19004 + 5 5PX 0.22304 0.11152 0.11152 0.00000 + 6 5PY 0.22304 0.11152 0.11152 0.00000 + 7 5PZ 0.28745 0.23342 0.05404 0.17938 + 8 6PX 0.44302 0.22151 0.22151 0.00000 + 9 6PY 0.44302 0.22151 0.22151 0.00000 + 10 6PZ 0.41400 0.34691 0.06709 0.27982 + 11 7PX 0.21228 0.10614 0.10614 0.00000 + 12 7PY 0.21228 0.10614 0.10614 0.00000 + 13 7PZ 0.09316 0.07144 0.02172 0.04972 + 14 8D 0 0.00835 0.00419 0.00416 0.00003 + 15 8D+1 0.00721 0.00361 0.00361 0.00000 + 16 8D-1 0.00721 0.00361 0.00361 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01251 0.00646 0.00605 0.00041 + 20 9D+1 0.02428 0.01214 0.01214 0.00000 + 21 9D-1 0.02428 0.01214 0.01214 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00211 0.00130 0.00081 0.00049 + 25 10F+1 0.00386 0.00193 0.00193 0.00000 + 26 10F-1 0.00386 0.00193 0.00193 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 N 1S 1.96463 0.98234 0.98229 0.00005 + 32 2S 0.98236 0.49174 0.49062 0.00112 + 33 3S 0.22553 0.11306 0.11247 0.00058 + 34 4S 0.46547 0.23778 0.22769 0.01008 + 35 5PX 0.25586 0.12793 0.12793 0.00000 + 36 5PY 0.25586 0.12793 0.12793 0.00000 + 37 5PZ 0.37373 0.20639 0.16735 0.03904 + 38 6PX 0.49747 0.24874 0.24874 0.00000 + 39 6PY 0.49747 0.24874 0.24874 0.00000 + 40 6PZ 0.61277 0.32656 0.28621 0.04035 + 41 7PX 0.30798 0.15399 0.15399 0.00000 + 42 7PY 0.30798 0.15399 0.15399 0.00000 + 43 7PZ 0.26616 0.12511 0.14105 -0.01594 + 44 8D 0 0.00515 0.00282 0.00233 0.00048 + 45 8D+1 0.00354 0.00177 0.00177 0.00000 + 46 8D-1 0.00354 0.00177 0.00177 0.00000 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.00994 0.00451 0.00543 -0.00091 + 50 9D+1 0.01984 0.00992 0.00992 0.00000 + 51 9D-1 0.01984 0.00992 0.00992 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00105 0.00060 0.00044 0.00016 + 55 10F+1 0.00161 0.00080 0.00080 0.00000 + 56 10F-1 0.00161 0.00080 0.00080 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 4.962400 0.958207 + 2 N 0.958207 6.121187 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.947860 -0.022874 + 2 N -0.022874 0.097887 + Mulliken charges and spin densities: + 1 2 + 1 C 0.079393 0.924987 + 2 N -0.079393 0.075013 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.079393 0.924987 + 2 N -0.079393 0.075013 + Electronic spatial extent (au): = 39.8307 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.2630 Tot= 2.2630 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.1082 YY= -11.1082 ZZ= -10.1345 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3246 YY= -0.3246 ZZ= 0.6491 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8980 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.0413 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.0413 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.2189 YYYY= -11.2189 ZZZZ= -32.4096 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.7396 XXZZ= -7.0263 YYZZ= -7.0263 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.900501860234D+01 E-N=-2.540126716747D+02 KE= 9.199050968137D+01 + Symmetry A1 KE= 8.649162563094D+01 + Symmetry A2 KE= 3.114954281398D-52 + Symmetry B1 KE= 2.749442025216D+00 + Symmetry B2 KE= 2.749442025216D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.630205 22.131784 + 2 O -11.367916 16.028055 + 3 O -1.267625 2.241782 + 4 O -0.728362 2.058602 + 5 O -0.588504 1.374721 + 6 O -0.522614 1.374721 + 7 O -0.522614 1.571180 + 8 V 0.142188 1.232224 + 9 V 0.142188 1.232224 + 10 V 0.270841 0.559859 + 11 V 0.380828 0.995237 + 12 V 0.428813 1.089098 + 13 V 0.428813 1.089098 + 14 V 0.611767 1.176356 + 15 V 0.706748 1.552846 + 16 V 0.706748 1.552846 + 17 V 0.793691 1.099695 + 18 V 0.793691 1.099695 + 19 V 0.812118 2.229118 + 20 V 1.019961 1.564985 + 21 V 1.019961 1.564985 + 22 V 1.086824 2.030014 + 23 V 1.401249 1.750909 + 24 V 1.401249 1.750909 + 25 V 1.533724 3.480480 + 26 V 1.769795 2.358200 + 27 V 1.769795 2.358200 + 28 V 2.033534 3.735222 + 29 V 2.301555 4.927432 + 30 V 2.301555 4.927432 + 31 V 2.518934 4.755443 + 32 V 2.903022 3.411997 + 33 V 2.903022 3.411997 + 34 V 3.020054 3.665616 + 35 V 3.020054 3.665616 + 36 V 3.086076 5.795411 + 37 V 3.135472 4.637449 + 38 V 3.135472 4.637449 + 39 V 3.228665 4.365526 + 40 V 3.228665 4.365526 + 41 V 3.301262 6.189880 + 42 V 3.301262 6.189880 + 43 V 3.441798 5.376214 + 44 V 3.747214 5.284770 + 45 V 3.747214 5.284770 + 46 V 4.291415 6.606093 + 47 V 4.303308 4.976825 + 48 V 4.303308 4.976825 + 49 V 4.796764 5.970065 + 50 V 4.796764 5.970065 + 51 V 4.965708 6.342136 + 52 V 4.965708 6.342136 + 53 V 5.250307 6.883614 + 54 V 5.250307 6.883614 + 55 V 5.426359 10.036474 + 56 V 5.786888 9.156008 + 57 V 5.945748 7.264258 + 58 V 5.945748 7.264258 + 59 V 6.443933 16.091402 + 60 V 13.119900 31.027385 + Total kinetic energy from orbitals= 9.356168988837D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.81420 915.31961 326.60879 305.31776 + 2 N(14) 0.03876 12.52381 4.46881 4.17749 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.455809 -0.455809 0.911617 + 2 Atom -0.203571 -0.203571 0.407141 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.4558 -61.165 -21.825 -20.402 0.0000 1.0000 0.0000 + 1 C(13) Bbb -0.4558 -61.165 -21.825 -20.402 1.0000 0.0000 0.0000 + Bcc 0.9116 122.330 43.650 40.805 0.0000 0.0000 1.0000 + + Baa -0.2036 -7.851 -2.802 -2.619 0.0000 1.0000 0.0000 + 2 N(14) Bbb -0.2036 -7.851 -2.802 -2.619 1.0000 0.0000 0.0000 + Bcc 0.4071 15.703 5.603 5.238 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 19:15:16 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1N1(2)\LOOS\26-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\N,1,1.16945125\\Ve + rsion=ES64L-G09RevD.01\State=2-SG\HF=-92.2179194\MP2=-92.5411455\MP3=- + 92.5350109\PUHF=-92.2179194\PMP2-0=-92.5411455\MP4SDQ=-92.5460441\CCSD + =-92.5475295\CCSD(T)=-92.5673817\RMSD=2.387e-09\PG=C*V [C*(C1N1)]\\@ + + + SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. + WE ARE ALWAYS AT THE BRINK OF THE KNOWN, + WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. + EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. + SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. + + -- J. BRONOWSKI + Job cpu time: 0 days 0 hours 1 minutes 5.5 seconds. + File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 19:15:16 2019. diff --git a/G09/Molecules/VTZ/CN.xyz b/G09/Molecules/VTZ/CN.xyz new file mode 100644 index 0000000..c968479 --- /dev/null +++ b/G09/Molecules/VTZ/CN.xyz @@ -0,0 +1,5 @@ +0,2 +C +N,1,R + +R=1.16945125 diff --git a/G09/Molecules/VTZ/CO.inp b/G09/Molecules/VTZ/CO.inp new file mode 100644 index 0000000..026e36f --- /dev/null +++ b/G09/Molecules/VTZ/CO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/G09/Molecules/VTZ/CO.out b/G09/Molecules/VTZ/CO.out new file mode 100644 index 0000000..6d1f359 --- /dev/null +++ b/G09/Molecules/VTZ/CO.out @@ -0,0 +1,2818 @@ + Entering Gaussian System, Link 0=g09 + Input=CO.inp + Output=CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-190277.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 190278. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 19:15:16 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + Variables: + RCO 1.13091 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 12 + AtmWgt= 15.9949146 12.0000000 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 6.0000000 + Leave Link 101 at Tue Mar 26 19:15:17 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.130911 + --------------------------------------------------------------------- + Stoichiometry CO + Framework group C*V[C*(CO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.484676 + 2 6 0 0.000000 0.000000 -0.646235 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.6336344 57.6336344 + Leave Link 202 at Tue Mar 26 19:15:17 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 52 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.915905497096 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.915905497096 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.915905497096 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.915905497096 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.915905497096 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.915905497096 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.915905497096 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.915905497096 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.915905497096 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.915905497096 + 0.1428000000D+01 0.1000000000D+01 + Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.221207329462 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.221207329462 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.221207329462 + 0.9059000000D+00 0.1000000000D+01 + Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.221207329462 + 0.1285000000D+00 0.1000000000D+01 + Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.221207329462 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.221207329462 + 0.3827000000D+00 0.1000000000D+01 + Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.221207329462 + 0.1209000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.221207329462 + 0.1097000000D+01 0.1000000000D+01 + Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.221207329462 + 0.3180000000D+00 0.1000000000D+01 + Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.221207329462 + 0.7610000000D+00 0.1000000000D+01 + There are 32 symmetry adapted cartesian basis functions of A1 symmetry. + There are 6 symmetry adapted cartesian basis functions of A2 symmetry. + There are 16 symmetry adapted cartesian basis functions of B1 symmetry. + There are 16 symmetry adapted cartesian basis functions of B2 symmetry. + There are 26 symmetry adapted basis functions of A1 symmetry. + There are 6 symmetry adapted basis functions of A2 symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 14 symmetry adapted basis functions of B2 symmetry. + 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 22.4602086532 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 19:15:17 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 60 RedAO= T EigKep= 6.49D-03 NBF= 26 6 14 14 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14 + Leave Link 302 at Tue Mar 26 19:15:17 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 19:15:17 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.21D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -112.754709936672 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) + (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) + (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) + (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) + (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 19:15:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3678715. + IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561 + LenX= 32648561 LenY= 32643220 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -112.739304708566 + DIIS: error= 3.80D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -112.739304708566 IErMin= 1 ErrMin= 3.80D-02 + ErrMax= 3.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-01 BMatP= 1.53D-01 + IDIUse=3 WtCom= 6.20D-01 WtEn= 3.80D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.727 Goal= None Shift= 0.000 + GapD= 0.727 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.11D-03 MaxDP=2.73D-02 OVMax= 5.82D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -112.772969087133 Delta-E= -0.033664378567 Rises=F Damp=F + DIIS: error= 1.57D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -112.772969087133 IErMin= 2 ErrMin= 1.57D-02 + ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.53D-01 + IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 + Coeff-Com: 0.979D-01 0.902D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.826D-01 0.917D+00 + Gap= 0.683 Goal= None Shift= 0.000 + RMSDP=1.00D-03 MaxDP=1.43D-02 DE=-3.37D-02 OVMax= 4.17D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -112.776738619348 Delta-E= -0.003769532215 Rises=F Damp=F + DIIS: error= 9.87D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -112.776738619348 IErMin= 3 ErrMin= 9.87D-03 + ErrMax= 9.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-03 BMatP= 1.14D-02 + IDIUse=3 WtCom= 9.01D-01 WtEn= 9.87D-02 + Coeff-Com: -0.307D-01 0.394D+00 0.637D+00 + Coeff-En: 0.000D+00 0.277D+00 0.723D+00 + Coeff: -0.277D-01 0.383D+00 0.645D+00 + Gap= 0.692 Goal= None Shift= 0.000 + RMSDP=5.08D-04 MaxDP=1.19D-02 DE=-3.77D-03 OVMax= 1.72D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -112.779979036066 Delta-E= -0.003240416719 Rises=F Damp=F + DIIS: error= 8.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -112.779979036066 IErMin= 4 ErrMin= 8.60D-04 + ErrMax= 8.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 5.22D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.60D-03 + Coeff-Com: -0.354D-02 0.129D-01 0.700D-01 0.921D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.351D-02 0.128D-01 0.694D-01 0.921D+00 + Gap= 0.691 Goal= None Shift= 0.000 + RMSDP=7.27D-05 MaxDP=1.75D-03 DE=-3.24D-03 OVMax= 2.26D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -112.780011331958 Delta-E= -0.000032295892 Rises=F Damp=F + DIIS: error= 2.83D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -112.780011331958 IErMin= 5 ErrMin= 2.83D-04 + ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 2.63D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 + Coeff-Com: 0.262D-02-0.294D-01-0.673D-01-0.115D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.261D-02-0.293D-01-0.671D-01-0.114D+00 0.121D+01 + Gap= 0.691 Goal= None Shift= 0.000 + RMSDP=5.16D-05 MaxDP=1.78D-03 DE=-3.23D-05 OVMax= 1.01D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -112.780014824202 Delta-E= -0.000003492244 Rises=F Damp=F + DIIS: error= 5.31D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -112.780014824202 IErMin= 6 ErrMin= 5.31D-05 + ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 2.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.315D-03 0.444D-02 0.827D-02 0.169D-01-0.257D+00 0.123D+01 + Coeff: -0.315D-03 0.444D-02 0.827D-02 0.169D-01-0.257D+00 0.123D+01 + Gap= 0.692 Goal= None Shift= 0.000 + RMSDP=6.63D-06 MaxDP=1.93D-04 DE=-3.49D-06 OVMax= 1.40D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -112.780014930618 Delta-E= -0.000000106417 Rises=F Damp=F + DIIS: error= 1.34D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -112.780014930618 IErMin= 7 ErrMin= 1.34D-05 + ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-04-0.245D-03-0.688D-03 0.139D-03 0.323D-01-0.423D+00 + Coeff-Com: 0.139D+01 + Coeff: 0.179D-04-0.245D-03-0.688D-03 0.139D-03 0.323D-01-0.423D+00 + Coeff: 0.139D+01 + Gap= 0.692 Goal= None Shift= 0.000 + RMSDP=1.22D-06 MaxDP=1.83D-05 DE=-1.06D-07 OVMax= 3.30D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -112.780014937637 Delta-E= -0.000000007019 Rises=F Damp=F + DIIS: error= 1.44D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -112.780014937637 IErMin= 8 ErrMin= 1.44D-06 + ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-11 BMatP= 4.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.963D-05-0.144D-03-0.297D-03-0.553D-03 0.459D-02 0.445D-01 + Coeff-Com: -0.285D+00 0.124D+01 + Coeff: 0.963D-05-0.144D-03-0.297D-03-0.553D-03 0.459D-02 0.445D-01 + Coeff: -0.285D+00 0.124D+01 + Gap= 0.692 Goal= None Shift= 0.000 + RMSDP=2.20D-07 MaxDP=5.64D-06 DE=-7.02D-09 OVMax= 3.94D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -112.780014937724 Delta-E= -0.000000000087 Rises=F Damp=F + DIIS: error= 9.03D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -112.780014937724 IErMin= 9 ErrMin= 9.03D-08 + ErrMax= 9.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-13 BMatP= 6.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-05 0.222D-04 0.547D-04 0.887D-04-0.126D-02 0.202D-03 + Coeff-Com: 0.200D-01-0.176D+00 0.116D+01 + Coeff: -0.144D-05 0.222D-04 0.547D-04 0.887D-04-0.126D-02 0.202D-03 + Coeff: 0.200D-01-0.176D+00 0.116D+01 + Gap= 0.692 Goal= None Shift= 0.000 + RMSDP=2.56D-08 MaxDP=6.60D-07 DE=-8.72D-11 OVMax= 3.17D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -112.780014937725 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.40D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -112.780014937725 IErMin=10 ErrMin= 1.40D-08 + ErrMax= 1.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-15 BMatP= 4.05D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D-06-0.209D-05-0.573D-05-0.416D-05 0.144D-03-0.464D-03 + Coeff-Com: -0.180D-03 0.115D-01-0.148D+00 0.114D+01 + Coeff: 0.144D-06-0.209D-05-0.573D-05-0.416D-05 0.144D-03-0.464D-03 + Coeff: -0.180D-03 0.115D-01-0.148D+00 0.114D+01 + Gap= 0.692 Goal= None Shift= 0.000 + RMSDP=2.53D-09 MaxDP=6.99D-08 DE=-5.40D-13 OVMax= 3.04D-08 + + SCF Done: E(ROHF) = -112.780014938 A.U. after 10 cycles + NFock= 10 Conv=0.25D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.125983088480D+02 PE=-3.107204037997D+02 EE= 6.288187136083D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 19:15:19 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.21D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.24D-04 + Largest core mixing into a valence orbital is 4.16D-05 + Largest valence mixing into a core orbital is 2.24D-04 + Largest core mixing into a valence orbital is 4.16D-05 + Range of M.O.s used for correlation: 3 60 + NBasis= 60 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53 + Singles contribution to E2= -0.1016717189D-15 + Leave Link 801 at Tue Mar 26 19:15:19 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33264682 + LASXX= 116060 LTotXX= 116060 LenRXX= 116060 + LTotAB= 124767 MaxLAS= 720650 LenRXY= 720650 + NonZer= 769370 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2409574 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33264682 + LASXX= 116060 LTotXX= 116060 LenRXX= 720650 + LTotAB= 103811 MaxLAS= 720650 LenRXY= 103811 + NonZer= 769370 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2397325 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1324793501D-01 E2= -0.4514436890D-01 + alpha-beta T2 = 0.7629370294D-01 E2= -0.2652262011D+00 + beta-beta T2 = 0.1324793501D-01 E2= -0.4514436890D-01 + ANorm= 0.1050137883D+01 + E2 = -0.3555149389D+00 EUMP2 = -0.11313552987667D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11278001494D+03 E(PMP2)= -0.11313552988D+03 + Leave Link 804 at Tue Mar 26 19:15:21 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3622503. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.36959786D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.6966717D-02 conv= 1.00D-05. + RLE energy= -0.3481074060 + E3= 0.38691825D-02 EROMP3= -0.11313166069D+03 + E4(SDQ)= -0.95159224D-02 ROMP4(SDQ)= -0.11314117662D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.34794978 E(Corr)= -113.12796472 + NORM(A)= 0.10474188D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.5492403D-01 conv= 1.00D-05. + RLE energy= -0.3472524962 + DE(Corr)= -0.34361351 E(CORR)= -113.12362845 Delta= 4.34D-03 + NORM(A)= 0.10471755D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.8031750D-01 conv= 1.00D-05. + RLE energy= -0.3521645243 + DE(Corr)= -0.34651336 E(CORR)= -113.12652830 Delta=-2.90D-03 + NORM(A)= 0.10498257D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0051429D-01 conv= 1.00D-05. + RLE energy= -0.3607370671 + DE(Corr)= -0.34982500 E(CORR)= -113.12983994 Delta=-3.31D-03 + NORM(A)= 0.10616080D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.5183778D-02 conv= 1.00D-05. + RLE energy= -0.3583689468 + DE(Corr)= -0.36236749 E(CORR)= -113.14238243 Delta=-1.25D-02 + NORM(A)= 0.10573342D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.7231418D-03 conv= 1.00D-05. + RLE energy= -0.3585289604 + DE(Corr)= -0.35814949 E(CORR)= -113.13816443 Delta= 4.22D-03 + NORM(A)= 0.10577565D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.0683937D-04 conv= 1.00D-05. + RLE energy= -0.3585214915 + DE(Corr)= -0.35852375 E(CORR)= -113.13853869 Delta=-3.74D-04 + NORM(A)= 0.10577668D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6877078D-04 conv= 1.00D-05. + RLE energy= -0.3585244217 + DE(Corr)= -0.35852631 E(CORR)= -113.13854125 Delta=-2.56D-06 + NORM(A)= 0.10577653D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.2344867D-05 conv= 1.00D-05. + RLE energy= -0.3585230332 + DE(Corr)= -0.35852202 E(CORR)= -113.13853696 Delta= 4.28D-06 + NORM(A)= 0.10577658D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0031193D-05 conv= 1.00D-05. + RLE energy= -0.3585229697 + DE(Corr)= -0.35852301 E(CORR)= -113.13853795 Delta=-9.91D-07 + NORM(A)= 0.10577658D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.8467053D-06 conv= 1.00D-05. + RLE energy= -0.3585229595 + DE(Corr)= -0.35852288 E(CORR)= -113.13853781 Delta= 1.38D-07 + NORM(A)= 0.10577660D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9719091D-06 conv= 1.00D-05. + RLE energy= -0.3585229716 + DE(Corr)= -0.35852297 E(CORR)= -113.13853791 Delta=-9.37D-08 + NORM(A)= 0.10577660D+01 + CI/CC converged in 12 iterations to DelEn=-9.37D-08 Conv= 1.00D-07 ErrA1= 1.97D-06 Conv= 1.00D-05 + Largest amplitude= 6.71D-02 + Time for triples= 67.35 seconds. + T4(CCSD)= -0.18466650D-01 + T5(CCSD)= 0.14760063D-02 + CCSD(T)= -0.11315552855D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 19:24:51 2019, MaxMem= 33554432 cpu: 73.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) + (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) + (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) + (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) + (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -20.66598 -11.36082 -1.51943 -0.80336 -0.63784 + Alpha occ. eigenvalues -- -0.63784 -0.55391 + Alpha virt. eigenvalues -- 0.13761 0.13761 0.27669 0.43748 0.45259 + Alpha virt. eigenvalues -- 0.45259 0.71966 0.81754 0.81754 0.81779 + Alpha virt. eigenvalues -- 0.81779 0.82864 1.06429 1.06429 1.35197 + Alpha virt. eigenvalues -- 1.58938 1.77391 1.77391 2.19028 2.19028 + Alpha virt. eigenvalues -- 2.21233 2.29947 2.29947 2.78506 2.91417 + Alpha virt. eigenvalues -- 2.91417 3.12514 3.12514 3.25123 3.25123 + Alpha virt. eigenvalues -- 3.30158 3.30158 3.44368 3.61936 3.61936 + Alpha virt. eigenvalues -- 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45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00160 + 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.00000 0.00000 0.00000 0.00114 0.00000 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00125 + 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 8D-1 0.00160 + 47 8D+2 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 + 49 9D 0 0.00000 0.00000 0.00000 0.00186 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00347 + 51 9D-1 0.00125 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 9D-1 0.00347 + 52 9D+2 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00027 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00020 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 10F-1 0.00020 + 57 10F+2 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.96295 0.98148 0.98148 0.00000 + 2 2S 1.01694 0.50847 0.50847 0.00000 + 3 3S 0.24091 0.12045 0.12045 0.00000 + 4 4S 0.47993 0.23997 0.23997 0.00000 + 5 5PX 0.38797 0.19398 0.19398 0.00000 + 6 5PY 0.38797 0.19398 0.19398 0.00000 + 7 5PZ 0.46199 0.23100 0.23100 0.00000 + 8 6PX 0.68754 0.34377 0.34377 0.00000 + 9 6PY 0.68754 0.34377 0.34377 0.00000 + 10 6PZ 0.72981 0.36490 0.36490 0.00000 + 11 7PX 0.39013 0.19507 0.19507 0.00000 + 12 7PY 0.39013 0.19507 0.19507 0.00000 + 13 7PZ 0.21464 0.10732 0.10732 0.00000 + 14 8D 0 0.00293 0.00146 0.00146 0.00000 + 15 8D+1 0.00143 0.00072 0.00072 0.00000 + 16 8D-1 0.00143 0.00072 0.00072 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00845 0.00422 0.00422 0.00000 + 20 9D+1 0.01201 0.00600 0.00600 0.00000 + 21 9D-1 0.01201 0.00600 0.00600 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00093 0.00047 0.00047 0.00000 + 25 10F+1 0.00083 0.00042 0.00042 0.00000 + 26 10F-1 0.00083 0.00042 0.00042 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 C 1S 1.96635 0.98318 0.98318 0.00000 + 32 2S 0.96566 0.48283 0.48283 0.00000 + 33 3S 0.21075 0.10538 0.10538 0.00000 + 34 4S 0.68797 0.34398 0.34398 0.00000 + 35 5PX 0.12487 0.06244 0.06244 0.00000 + 36 5PY 0.12487 0.06244 0.06244 0.00000 + 37 5PZ 0.39114 0.19557 0.19557 0.00000 + 38 6PX 0.25187 0.12594 0.12594 0.00000 + 39 6PY 0.25187 0.12594 0.12594 0.00000 + 40 6PZ 0.51297 0.25648 0.25648 0.00000 + 41 7PX 0.08806 0.04403 0.04403 0.00000 + 42 7PY 0.08806 0.04403 0.04403 0.00000 + 43 7PZ 0.10700 0.05350 0.05350 0.00000 + 44 8D 0 0.01880 0.00940 0.00940 0.00000 + 45 8D+1 0.01231 0.00616 0.00616 0.00000 + 46 8D-1 0.01231 0.00616 0.00616 0.00000 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.01646 0.00823 0.00823 0.00000 + 50 9D+1 0.03744 0.01872 0.01872 0.00000 + 51 9D-1 0.03744 0.01872 0.01872 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00342 0.00171 0.00171 0.00000 + 55 10F+1 0.00553 0.00277 0.00277 0.00000 + 56 10F-1 0.00553 0.00277 0.00277 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.381639 0.697668 + 2 C 0.697668 5.223025 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.000000 0.000000 + 2 C 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.079307 0.000000 + 2 C 0.079307 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.079307 0.000000 + 2 C 0.079307 0.000000 + Electronic spatial extent (au): = 39.8551 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2587 Tot= 0.2587 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.1651 YY= -10.1651 ZZ= -12.2142 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6830 YY= 0.6830 ZZ= -1.3661 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2196 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.0487 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.0487 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.8227 YYYY= -8.8227 ZZZZ= -36.5853 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.9409 XXZZ= -6.9021 YYZZ= -6.9021 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.246020865323D+01 E-N=-3.107204036340D+02 KE= 1.125983088480D+02 + Symmetry A1 KE= 1.046617731329D+02 + Symmetry A2 KE=-4.420289171323D-51 + Symmetry B1 KE= 3.968267857522D+00 + Symmetry B2 KE= 3.968267857522D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.665977 29.193804 + 2 O -11.360824 16.032755 + 3 O -1.519434 2.885159 + 4 O -0.803363 2.647461 + 5 O -0.637836 1.984134 + 6 O -0.637836 1.984134 + 7 O -0.553906 1.571707 + 8 V 0.137609 1.301176 + 9 V 0.137609 1.301176 + 10 V 0.276686 0.639214 + 11 V 0.437480 1.081566 + 12 V 0.452589 1.216602 + 13 V 0.452589 1.216602 + 14 V 0.719664 1.399867 + 15 V 0.817539 1.788853 + 16 V 0.817539 1.788853 + 17 V 0.817793 1.106215 + 18 V 0.817793 1.106215 + 19 V 0.828642 2.420061 + 20 V 1.064289 1.596311 + 21 V 1.064289 1.596311 + 22 V 1.351972 2.876722 + 23 V 1.589378 3.793052 + 24 V 1.773908 2.345309 + 25 V 1.773908 2.345309 + 26 V 2.190277 3.369150 + 27 V 2.190277 3.369150 + 28 V 2.212331 3.999617 + 29 V 2.299470 4.617190 + 30 V 2.299470 4.617190 + 31 V 2.785059 4.697162 + 32 V 2.914171 3.421577 + 33 V 2.914171 3.421577 + 34 V 3.125140 3.843654 + 35 V 3.125140 3.843654 + 36 V 3.251231 4.284406 + 37 V 3.251231 4.284406 + 38 V 3.301581 4.332780 + 39 V 3.301581 4.332780 + 40 V 3.443679 5.625529 + 41 V 3.619355 6.139858 + 42 V 3.619355 6.139858 + 43 V 3.745318 6.922968 + 44 V 4.502842 8.005104 + 45 V 4.502842 8.005104 + 46 V 4.890828 8.925779 + 47 V 5.518469 6.466674 + 48 V 5.518469 6.466674 + 49 V 5.925381 7.033130 + 50 V 5.925381 7.033130 + 51 V 6.608617 10.994454 + 52 V 6.719038 8.876508 + 53 V 6.719038 8.876508 + 54 V 6.745231 9.305112 + 55 V 6.745231 9.305112 + 56 V 7.227007 9.252543 + 57 V 7.227007 9.252543 + 58 V 7.249392 17.554576 + 59 V 7.517052 11.718591 + 60 V 12.865725 32.525335 + Total kinetic energy from orbitals= 1.125983088480D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 19:24:51 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1O1\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114\\Versio + n=ES64L-G09RevD.01\State=1-SG\HF=-112.7800149\MP2=-113.1355299\MP3=-11 + 3.1316607\PUHF=-112.7800149\PMP2-0=-113.1355299\MP4SDQ=-113.1411766\CC + SD=-113.1385379\CCSD(T)=-113.1555286\RMSD=2.529e-09\PG=C*V [C*(C1O1)]\ + \@ + + + MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. + THE LARGE CHUNKS RISE TO THE TOP. + Job cpu time: 0 days 0 hours 1 minutes 16.5 seconds. + File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 19:24:52 2019. diff --git a/G09/Molecules/VTZ/CO.xyz b/G09/Molecules/VTZ/CO.xyz new file mode 100644 index 0000000..9ad27e9 --- /dev/null +++ b/G09/Molecules/VTZ/CO.xyz @@ -0,0 +1,5 @@ +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/G09/Molecules/VTZ/CO2.inp b/G09/Molecules/VTZ/CO2.inp new file mode 100644 index 0000000..b0a50fc --- /dev/null +++ b/G09/Molecules/VTZ/CO2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/G09/Molecules/VTZ/CO2.out b/G09/Molecules/VTZ/CO2.out new file mode 100644 index 0000000..a4f3645 --- /dev/null +++ b/G09/Molecules/VTZ/CO2.out @@ -0,0 +1,5307 @@ + Entering Gaussian System, Link 0=g09 + Input=CO2.inp + Output=CO2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-190308.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 190309. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 19:24:52 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 R + X 1 1. 2 90. + O 1 R 3 90. 2 180. 0 + Variables: + R 1.16288 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 16 + AtmWgt= 12.0000000 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 8.0000000 8.0000000 + Leave Link 101 at Tue Mar 26 19:24:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.162879 0.000000 + 3 O 1.162879 2.325759 0.000000 + Stoichiometry CO2 + Framework group D*H[O(C),C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 11.6825023 11.6825023 + Leave Link 202 at Tue Mar 26 19:24:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 9 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom O2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 2.197523704958 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 2.197523704958 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 2.197523704958 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 2.197523704958 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 2.197523704958 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 2.197523704958 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 2.197523704958 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 2.197523704958 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 2.197523704958 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 2.197523704958 + 0.1428000000D+01 0.1000000000D+01 + Atom O3 Shell 21 S 7 bf 61 - 61 0.000000000000 0.000000000000 -2.197523704958 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O3 Shell 22 S 6 bf 62 - 62 0.000000000000 0.000000000000 -2.197523704958 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O3 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 -2.197523704958 + 0.1752000000D+01 0.1000000000D+01 + Atom O3 Shell 24 S 1 bf 64 - 64 0.000000000000 0.000000000000 -2.197523704958 + 0.2384000000D+00 0.1000000000D+01 + Atom O3 Shell 25 P 3 bf 65 - 67 0.000000000000 0.000000000000 -2.197523704958 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O3 Shell 26 P 1 bf 68 - 70 0.000000000000 0.000000000000 -2.197523704958 + 0.7156000000D+00 0.1000000000D+01 + Atom O3 Shell 27 P 1 bf 71 - 73 0.000000000000 0.000000000000 -2.197523704958 + 0.2140000000D+00 0.1000000000D+01 + Atom O3 Shell 28 D 1 bf 74 - 78 0.000000000000 0.000000000000 -2.197523704958 + 0.2314000000D+01 0.1000000000D+01 + Atom O3 Shell 29 D 1 bf 79 - 83 0.000000000000 0.000000000000 -2.197523704958 + 0.6450000000D+00 0.1000000000D+01 + Atom O3 Shell 30 F 1 bf 84 - 90 0.000000000000 0.000000000000 -2.197523704958 + 0.1428000000D+01 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 4 symmetry adapted cartesian basis functions of AU symmetry. + There are 22 symmetry adapted cartesian basis functions of B1U symmetry. + There are 14 symmetry adapted cartesian basis functions of B2U symmetry. + There are 14 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 9 symmetry adapted basis functions of B2G symmetry. + There are 9 symmetry adapted basis functions of B3G symmetry. + There are 4 symmetry adapted basis functions of AU symmetry. + There are 18 symmetry adapted basis functions of B1U symmetry. + There are 12 symmetry adapted basis functions of B2U symmetry. + There are 12 symmetry adapted basis functions of B3U symmetry. + 90 basis functions, 156 primitive gaussians, 105 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.2473807728 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 19:24:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 90 RedAO= T EigKep= 3.26D-03 NBF= 21 5 9 9 4 18 12 12 + NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 9 9 4 18 12 12 + Leave Link 302 at Tue Mar 26 19:24:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 19:24:53 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.21D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -187.737087540668 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) + (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) + (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) + (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG) + (SGG) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) + (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG) (PIG) + (SGG) (PIU) (PIU) (SGU) (SGU) (PHIG) (PHIG) (PHIU) + (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) + (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) + (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 19:24:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10435518. + IVT= 53339 IEndB= 53339 NGot= 33554432 MDV= 31322582 + LenX= 31322582 LenY= 31311116 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -187.612572509033 + DIIS: error= 6.36D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -187.612572509033 IErMin= 1 ErrMin= 6.36D-02 + ErrMax= 6.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-01 BMatP= 3.10D-01 + IDIUse=3 WtCom= 3.64D-01 WtEn= 6.36D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.679 Goal= None Shift= 0.000 + GapD= 0.679 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.10D-03 MaxDP=3.70D-02 OVMax= 7.60D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -187.681203017717 Delta-E= -0.068630508684 Rises=F Damp=F + DIIS: error= 2.23D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -187.681203017717 IErMin= 2 ErrMin= 2.23D-02 + ErrMax= 2.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-02 BMatP= 3.10D-01 + IDIUse=3 WtCom= 7.77D-01 WtEn= 2.23D-01 + Coeff-Com: 0.190D+00 0.810D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.147D+00 0.853D+00 + Gap= 0.740 Goal= None Shift= 0.000 + RMSDP=1.13D-03 MaxDP=1.67D-02 DE=-6.86D-02 OVMax= 5.95D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -187.700869005513 Delta-E= -0.019665987796 Rises=F Damp=F + DIIS: error= 1.26D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -187.700869005513 IErMin= 3 ErrMin= 1.26D-02 + ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-03 BMatP= 4.12D-02 + IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 + Coeff-Com: -0.311D-01 0.307D+00 0.724D+00 + Coeff-En: 0.000D+00 0.527D-01 0.947D+00 + Coeff: -0.271D-01 0.275D+00 0.752D+00 + Gap= 0.716 Goal= None Shift= 0.000 + RMSDP=3.81D-04 MaxDP=1.04D-02 DE=-1.97D-02 OVMax= 1.70D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -187.706515840380 Delta-E= -0.005646834867 Rises=F Damp=F + DIIS: error= 1.76D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -187.706515840380 IErMin= 4 ErrMin= 1.76D-03 + ErrMax= 1.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-05 BMatP= 9.81D-03 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 + Coeff-Com: -0.335D-02 0.476D-03 0.699D-01 0.933D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.329D-02 0.467D-03 0.687D-01 0.934D+00 + Gap= 0.717 Goal= None Shift= 0.000 + RMSDP=5.33D-05 MaxDP=9.63D-04 DE=-5.65D-03 OVMax= 3.48D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -187.706589803524 Delta-E= -0.000073963144 Rises=F Damp=F + DIIS: error= 5.66D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -187.706589803524 IErMin= 5 ErrMin= 5.66D-04 + ErrMax= 5.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-06 BMatP= 6.77D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.66D-03 + Coeff-Com: 0.296D-02-0.268D-01-0.833D-01-0.378D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.294D-02-0.267D-01-0.828D-01-0.376D-01 0.114D+01 + Gap= 0.717 Goal= None Shift= 0.000 + RMSDP=2.46D-05 MaxDP=7.40D-04 DE=-7.40D-05 OVMax= 9.82D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -187.706597197831 Delta-E= -0.000007394307 Rises=F Damp=F + DIIS: error= 7.76D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -187.706597197831 IErMin= 6 ErrMin= 7.76D-05 + ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 6.69D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.596D-03 0.666D-02 0.193D-01-0.870D-02-0.346D+00 0.133D+01 + Coeff: -0.596D-03 0.666D-02 0.193D-01-0.870D-02-0.346D+00 0.133D+01 + Gap= 0.717 Goal= None Shift= 0.000 + RMSDP=4.20D-06 MaxDP=1.22D-04 DE=-7.39D-06 OVMax= 2.41D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -187.706597471085 Delta-E= -0.000000273254 Rises=F Damp=F + DIIS: error= 9.45D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -187.706597471085 IErMin= 7 ErrMin= 9.45D-06 + ErrMax= 9.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 1.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.739D-04-0.932D-03-0.311D-02 0.892D-03 0.711D-01-0.398D+00 + Coeff-Com: 0.133D+01 + Coeff: 0.739D-04-0.932D-03-0.311D-02 0.892D-03 0.711D-01-0.398D+00 + Coeff: 0.133D+01 + Gap= 0.717 Goal= None Shift= 0.000 + RMSDP=7.57D-07 MaxDP=1.72D-05 DE=-2.73D-07 OVMax= 4.43D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -187.706597478361 Delta-E= -0.000000007276 Rises=F Damp=F + DIIS: error= 9.20D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -187.706597478361 IErMin= 8 ErrMin= 9.20D-07 + ErrMax= 9.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 4.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.900D-05 0.118D-03 0.435D-03-0.302D-03-0.108D-01 0.729D-01 + Coeff-Com: -0.311D+00 0.125D+01 + Coeff: -0.900D-05 0.118D-03 0.435D-03-0.302D-03-0.108D-01 0.729D-01 + Coeff: -0.311D+00 0.125D+01 + Gap= 0.717 Goal= None Shift= 0.000 + RMSDP=1.06D-07 MaxDP=1.39D-06 DE=-7.28D-09 OVMax= 2.81D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -187.706597478416 Delta-E= -0.000000000055 Rises=F Damp=F + DIIS: error= 7.03D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -187.706597478416 IErMin= 9 ErrMin= 7.03D-08 + ErrMax= 7.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-13 BMatP= 3.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-05-0.130D-04-0.521D-04 0.618D-04 0.125D-02-0.898D-02 + Coeff-Com: 0.410D-01-0.224D+00 0.119D+01 + Coeff: 0.107D-05-0.130D-04-0.521D-04 0.618D-04 0.125D-02-0.898D-02 + Coeff: 0.410D-01-0.224D+00 0.119D+01 + Gap= 0.717 Goal= None Shift= 0.000 + RMSDP=1.17D-08 MaxDP=1.66D-07 DE=-5.55D-11 OVMax= 2.47D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -187.706597478416 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.77D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -187.706597478416 IErMin=10 ErrMin= 7.77D-09 + ErrMax= 7.77D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-15 BMatP= 3.35D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.363D-07 0.370D-06 0.120D-05-0.380D-05-0.113D-04 0.189D-04 + Coeff-Com: -0.513D-04 0.760D-02-0.123D+00 0.112D+01 + Coeff: -0.363D-07 0.370D-06 0.120D-05-0.380D-05-0.113D-04 0.189D-04 + Coeff: -0.513D-04 0.760D-02-0.123D+00 0.112D+01 + Gap= 0.717 Goal= None Shift= 0.000 + RMSDP=6.68D-10 MaxDP=8.85D-09 DE= 1.71D-13 OVMax= 1.56D-08 + + SCF Done: E(ROHF) = -187.706597478 A.U. after 10 cycles + NFock= 10 Conv=0.67D-09 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.873672083436D+02 PE=-5.596524744146D+02 EE= 1.263312878198D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 19:24:55 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.21D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.98D-04 + Largest core mixing into a valence orbital is 2.85D-05 + Largest valence mixing into a core orbital is 1.98D-04 + Largest core mixing into a valence orbital is 2.85D-05 + Range of M.O.s used for correlation: 4 90 + NBasis= 90 NAE= 11 NBE= 11 NFC= 3 NFV= 0 + NROrb= 87 NOA= 8 NOB= 8 NVA= 79 NVB= 79 + + **** Warning!!: The largest alpha MO coefficient is 0.11244304D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11244304D+02 + + Singles contribution to E2= -0.7864649546D-16 + Leave Link 801 at Tue Mar 26 19:24:56 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 33153682 + LASXX= 314074 LTotXX= 314074 LenRXX= 644454 + LTotAB= 330380 MaxLAS= 2342736 LenRXY= 0 + NonZer= 958528 LenScr= 1966080 LnRSAI= 2342736 + LnScr1= 3932160 LExtra= 0 Total= 8885430 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 8 LenV= 33153682 + LASXX= 314074 LTotXX= 314074 LenRXX= 585962 + LTotAB= 271888 MaxLAS= 2342736 LenRXY= 0 + NonZer= 900036 LenScr= 1966080 LnRSAI= 2342736 + LnScr1= 3932160 LExtra= 0 Total= 8826938 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2245124712D-01 E2= -0.8076557633D-01 + alpha-beta T2 = 0.1137955670D+00 E2= -0.4400710913D+00 + beta-beta T2 = 0.2245124712D-01 E2= -0.8076557633D-01 + ANorm= 0.1076428382D+01 + E2 = -0.6016022439D+00 EUMP2 = -0.18830819972234D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.18770659748D+03 E(PMP2)= -0.18830819972D+03 + Leave Link 804 at Tue Mar 26 19:24:59 2019, MaxMem= 33554432 cpu: 2.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 3 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10342738. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= -0.42794337D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3546598D-01 conv= 1.00D-05. + RLE energy= -0.5884789459 + E3= 0.17695386D-01 EROMP3= -0.18829050434D+03 + E4(SDQ)= -0.12187350D-01 ROMP4(SDQ)= -0.18830269169D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.58818629 E(Corr)= -188.29478377 + NORM(A)= 0.10719775D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.5168822D-01 conv= 1.00D-05. + RLE energy= -0.5808809494 + DE(Corr)= -0.57091129 E(CORR)= -188.27750876 Delta= 1.73D-02 + NORM(A)= 0.10693690D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.4716222D-01 conv= 1.00D-05. + RLE energy= -0.5894644745 + DE(Corr)= -0.58059770 E(CORR)= -188.28719518 Delta=-9.69D-03 + NORM(A)= 0.10723592D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.7466302D-01 conv= 1.00D-05. + RLE energy= -0.5921197101 + DE(Corr)= -0.57944634 E(CORR)= -188.28604382 Delta= 1.15D-03 + NORM(A)= 0.10811046D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.6780826D-01 conv= 1.00D-05. + RLE energy= -0.5920405486 + DE(Corr)= -0.59718991 E(CORR)= -188.30378739 Delta=-1.77D-02 + NORM(A)= 0.10779700D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.8217061D-02 conv= 1.00D-05. + RLE energy= -0.5920015607 + DE(Corr)= -0.59106899 E(CORR)= -188.29766647 Delta= 6.12D-03 + NORM(A)= 0.10785497D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.5527154D-03 conv= 1.00D-05. + RLE energy= -0.5920185171 + DE(Corr)= -0.59202624 E(CORR)= -188.29862371 Delta=-9.57D-04 + NORM(A)= 0.10785772D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.7740344D-04 conv= 1.00D-05. + RLE energy= -0.5920201970 + DE(Corr)= -0.59201934 E(CORR)= -188.29861682 Delta= 6.90D-06 + NORM(A)= 0.10785768D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3171569D-04 conv= 1.00D-05. + RLE energy= -0.5920182514 + DE(Corr)= -0.59201713 E(CORR)= -188.29861461 Delta= 2.21D-06 + NORM(A)= 0.10785768D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.8068090D-05 conv= 1.00D-05. + RLE energy= -0.5920183212 + DE(Corr)= -0.59201831 E(CORR)= -188.29861579 Delta=-1.18D-06 + NORM(A)= 0.10785767D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3522723D-05 conv= 1.00D-05. + RLE energy= -0.5920182572 + DE(Corr)= -0.59201815 E(CORR)= -188.29861563 Delta= 1.61D-07 + NORM(A)= 0.10785768D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.8450405D-06 conv= 1.00D-05. + RLE energy= -0.5920183387 + DE(Corr)= -0.59201833 E(CORR)= -188.29861581 Delta=-1.83D-07 + NORM(A)= 0.10785768D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.6496515D-06 conv= 1.00D-05. + RLE energy= -0.5920183194 + DE(Corr)= -0.59201831 E(CORR)= -188.29861579 Delta= 1.94D-08 + NORM(A)= 0.10785769D+01 + CI/CC converged in 13 iterations to DelEn= 1.94D-08 Conv= 1.00D-07 ErrA1= 1.65D-06 Conv= 1.00D-05 + Largest amplitude= 6.34D-02 + Time for triples= 506.62 seconds. + T4(CCSD)= -0.30839445D-01 + T5(CCSD)= 0.22835036D-02 + CCSD(T)= -0.18832717173D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 21:56:34 2019, MaxMem= 33554432 cpu: 527.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGU) + (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) + (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG) + (SGG) (PHIU) (PHIU) (SGU) (DLTG) (DLTG) (DLTU) + (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGG) (PIG) + (PIG) (PIU) (PIU) (SGU) (SGU) (PHIG) (PHIG) (PHIU) + (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) + (PIG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) + (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -20.64985 -20.64980 -11.45959 -1.52785 -1.47486 + Alpha occ. eigenvalues -- -0.79888 -0.74076 -0.71258 -0.71258 -0.54230 + Alpha occ. eigenvalues -- -0.54230 + Alpha virt. eigenvalues -- 0.17471 0.20515 0.20515 0.34143 0.39516 + Alpha virt. eigenvalues -- 0.39516 0.54763 0.65889 0.71728 0.71728 + Alpha virt. eigenvalues -- 0.72758 0.75676 0.75676 0.94948 0.94948 + Alpha virt. eigenvalues -- 1.21951 1.21951 1.27743 1.28637 1.46310 + Alpha virt. eigenvalues -- 1.63974 1.63974 1.92556 1.92556 1.98717 + Alpha virt. eigenvalues -- 2.14218 2.14218 2.20723 2.27921 2.27921 + Alpha virt. eigenvalues -- 2.40841 2.40841 2.76224 2.84031 2.84031 + Alpha virt. eigenvalues -- 2.85486 3.13033 3.13033 3.21835 3.21835 + Alpha virt. eigenvalues -- 3.33720 3.33720 3.85072 3.85072 3.93728 + Alpha virt. eigenvalues -- 4.43987 4.44722 4.44722 4.62126 4.62126 + Alpha virt. eigenvalues -- 5.02496 5.42196 5.50097 5.50097 5.56916 + Alpha virt. eigenvalues -- 5.56916 5.62558 5.62558 6.23802 6.23802 + Alpha virt. eigenvalues -- 6.40485 6.60610 6.60610 6.78200 6.78200 + Alpha virt. eigenvalues -- 6.78269 6.78269 7.03313 7.03313 7.12563 + Alpha virt. eigenvalues -- 7.33002 7.45453 7.45453 7.80965 7.87496 + Alpha virt. eigenvalues -- 7.87496 8.10756 13.70421 15.17299 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O + Eigenvalues -- -20.64985 -20.64980 -11.45959 -1.52785 -1.47486 + 1 1 C 1S 0.00000 0.00029 0.97859 -0.14383 0.00000 + 2 2S 0.00000 0.00262 -0.00818 0.30865 0.00000 + 3 3S 0.00000 0.00003 0.04163 0.07621 0.00000 + 4 4S 0.00000 -0.00017 -0.00016 0.06553 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00065 0.00000 0.00000 0.00000 0.18125 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00141 0.00000 0.00000 0.00000 0.13820 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00131 0.00000 0.00000 0.00000 0.00357 + 14 8D 0 0.00000 0.00071 0.00178 0.03396 0.00000 + 15 8D+1 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(field-independent basis, Debye-Ang): + XX= -14.6936 YY= -14.6936 ZZ= -19.8419 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.7161 YY= 1.7161 ZZ= -3.4322 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.0630 YYYY= -11.0630 ZZZZ= -102.4234 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.6877 XXZZ= -18.6816 YYZZ= -18.6816 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.824738077283D+01 E-N=-5.596524744284D+02 KE= 1.873672083436D+02 + Symmetry AG KE= 1.013562013509D+02 + Symmetry B1G KE= 2.884765033397D-33 + Symmetry B2G KE= 4.693760165602D+00 + Symmetry B3G KE= 4.693760165602D+00 + Symmetry AU KE= 8.626948206892D-33 + Symmetry B1U KE= 6.927871162397D+01 + Symmetry B2U KE= 3.672387518781D+00 + Symmetry B3U KE= 3.672387518781D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -20.649851 29.194806 + 2 (SGG)--O -20.649805 29.191986 + 3 (SGG)--O -11.459586 16.017679 + 4 (SGG)--O -1.527851 2.747673 + 5 (SGU)--O -1.474857 2.847315 + 6 (SGG)--O -0.798877 2.720764 + 7 (SGU)--O -0.740765 2.597235 + 8 (PIU)--O -0.712579 1.836194 + 9 (PIU)--O -0.712579 1.836194 + 10 (PIG)--O -0.542297 2.346880 + 11 (PIG)--O -0.542297 2.346880 + 12 (SGG)--V 0.174713 0.930763 + 13 (PIU)--V 0.205146 1.936441 + 14 (PIU)--V 0.205146 1.936441 + 15 (SGU)--V 0.341429 0.771557 + 16 (PIU)--V 0.395164 1.042984 + 17 (PIU)--V 0.395164 1.042984 + 18 (SGG)--V 0.547627 2.902897 + 19 (SGU)--V 0.658894 0.993243 + 20 (PIG)--V 0.717280 1.407680 + 21 (PIG)--V 0.717280 1.407680 + 22 (SGG)--V 0.727585 1.509336 + 23 (DLTG)--V 0.756764 1.109610 + 24 (DLTG)--V 0.756764 1.109610 + 25 (PIU)--V 0.949478 2.012364 + 26 (PIU)--V 0.949478 2.012364 + 27 (PIG)--V 1.219508 2.250262 + 28 (PIG)--V 1.219508 2.250262 + 29 (SGU)--V 1.277429 4.872269 + 30 (SGG)--V 1.286370 2.779573 + 31 (SGU)--V 1.463102 2.950710 + 32 (DLTU)--V 1.639743 2.240487 + 33 (DLTU)--V 1.639743 2.240487 + 34 (DLTG)--V 1.925564 2.479889 + 35 (DLTG)--V 1.925564 2.479889 + 36 (SGG)--V 1.987169 4.027408 + 37 (PIU)--V 2.142176 4.124993 + 38 (PIU)--V 2.142176 4.124993 + 39 (SGU)--V 2.207231 3.568473 + 40 (PIU)--V 2.279215 3.770673 + 41 (PIU)--V 2.279215 3.770673 + 42 (PIG)--V 2.408410 3.246293 + 43 (PIG)--V 2.408410 3.246293 + 44 (SGG)--V 2.762243 4.304402 + 45 (PHIU)--V 2.840310 3.418529 + 46 (PHIU)--V 2.840310 3.418529 + 47 (SGU)--V 2.854865 5.106927 + 48 (DLTG)--V 3.130327 4.415010 + 49 (DLTG)--V 3.130327 4.415010 + 50 (DLTU)--V 3.218354 3.871265 + 51 (DLTU)--V 3.218354 3.871265 + 52 (PIG)--V 3.337198 5.111899 + 53 (PIG)--V 3.337198 5.111899 + 54 (PIU)--V 3.850718 7.128174 + 55 (PIU)--V 3.850718 7.128174 + 56 (SGG)--V 3.937281 6.903499 + 57 (SGG)--V 4.439868 9.367817 + 58 (PIG)--V 4.447220 9.064023 + 59 (PIG)--V 4.447220 9.064023 + 60 (PIU)--V 4.621261 7.496892 + 61 (PIU)--V 4.621261 7.496892 + 62 (SGU)--V 5.024956 9.500642 + 63 (SGU)--V 5.421964 9.194052 + 64 (PHIG)--V 5.500973 6.426020 + 65 (PHIG)--V 5.500973 6.426020 + 66 (PHIU)--V 5.569165 6.493173 + 67 (PHIU)--V 5.569165 6.493173 + 68 (DLTG)--V 5.625582 6.662066 + 69 (DLTG)--V 5.625582 6.662066 + 70 (DLTU)--V 6.238016 7.566143 + 71 (DLTU)--V 6.238016 7.566143 + 72 (SGU)--V 6.404848 8.958936 + 73 (PIG)--V 6.606099 8.419566 + 74 (PIG)--V 6.606099 8.419566 + 75 (DLTU)--V 6.781999 9.088445 + 76 (DLTU)--V 6.781999 9.088445 + 77 (DLTG)--V 6.782686 9.384254 + 78 (DLTG)--V 6.782686 9.384254 + 79 (PIU)--V 7.033125 9.470231 + 80 (PIU)--V 7.033125 9.470231 + 81 (SGG)--V 7.125633 11.561281 + 82 (SGG)--V 7.330023 11.755605 + 83 (PIG)--V 7.454531 9.740129 + 84 (PIG)--V 7.454531 9.740129 + 85 (SGU)--V 7.809646 12.178912 + 86 (PIU)--V 7.874963 9.605911 + 87 (PIU)--V 7.874963 9.605911 + 88 (SGG)--V 8.107561 20.313038 + 89 (SGG)--V 13.704208 33.063396 + 90 (SGU)--V 15.172987 38.321077 + Total kinetic energy from orbitals= 1.873672083436D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 21:56:34 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1O2\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\O,1,1.16287946\X,1,1. + ,2,90.\O,1,1.16287946,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=1 + -SGG\HF=-187.7065975\MP2=-188.3081997\MP3=-188.2905043\PUHF=-187.70659 + 75\PMP2-0=-188.3081997\MP4SDQ=-188.3026917\CCSD=-188.2986158\CCSD(T)=- + 188.3271717\RMSD=6.675e-10\PG=D*H [O(C1),C*(O1.O1)]\\@ + + + A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD + TREE FALLING THROUGH A HOUSING PROJECT. + - AN IBM MANAGER IN EAST FISHKILL, NEW YORK + AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. + Job cpu time: 0 days 0 hours 8 minutes 53.3 seconds. + File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 21:56:35 2019. diff --git a/G09/Molecules/VTZ/CO2.xyz b/G09/Molecules/VTZ/CO2.xyz new file mode 100644 index 0000000..d4fe15f --- /dev/null +++ b/G09/Molecules/VTZ/CO2.xyz @@ -0,0 +1,7 @@ +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/G09/Molecules/VTZ/CS.inp b/G09/Molecules/VTZ/CS.inp new file mode 100644 index 0000000..2afc938 --- /dev/null +++ b/G09/Molecules/VTZ/CS.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/G09/Molecules/VTZ/CS.out b/G09/Molecules/VTZ/CS.out new file mode 100644 index 0000000..2e71a95 --- /dev/null +++ b/G09/Molecules/VTZ/CS.out @@ -0,0 +1,3154 @@ + Entering Gaussian System, Link 0=g09 + Input=CS.inp + Output=CS.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-191042.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191043. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 21:56:35 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + Variables: + CS 1.54093 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 32 + AtmWgt= 12.0000000 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 6.0000000 16.0000000 + Leave Link 101 at Tue Mar 26 21:56:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.540932 + --------------------------------------------------------------------- + Stoichiometry CS + Framework group C*V[C*(CS)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.120678 + 2 16 0 0.000000 0.000000 0.420254 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529 + Leave Link 202 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 86 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.117774379459 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.117774379459 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.117774379459 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.117774379459 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.117774379459 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.117774379459 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.117774379459 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.117774379459 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.117774379459 + 0.7610000000D+00 0.1000000000D+01 + Atom S2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 0.794165392297 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 0.794165392297 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 0.794165392297 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 0.794165392297 + 0.7767000000D+00 0.1000000000D+01 + Atom S2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 0.794165392297 + 0.1322000000D+00 0.1000000000D+01 + Atom S2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 0.794165392297 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 0.794165392297 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 0.794165392297 + 0.8688000000D+00 0.1000000000D+01 + Atom S2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 0.794165392297 + 0.1098000000D+00 0.1000000000D+01 + Atom S2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 0.794165392297 + 0.2690000000D+00 0.1000000000D+01 + Atom S2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 0.794165392297 + 0.8190000000D+00 0.1000000000D+01 + Atom S2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 0.794165392297 + 0.5570000000D+00 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of A1 symmetry. + There are 6 symmetry adapted cartesian basis functions of A2 symmetry. + There are 17 symmetry adapted cartesian basis functions of B1 symmetry. + There are 17 symmetry adapted cartesian basis functions of B2 symmetry. + There are 28 symmetry adapted basis functions of A1 symmetry. + There are 6 symmetry adapted basis functions of A2 symmetry. + There are 15 symmetry adapted basis functions of B1 symmetry. + There are 15 symmetry adapted basis functions of B2 symmetry. + 64 basis functions, 146 primitive gaussians, 74 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 32.9677148309 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 64 RedAO= T EigKep= 3.60D-03 NBF= 28 6 15 15 + NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15 + Leave Link 302 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -434.971076498169 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PHI) + (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (PI) + (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 21:56:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4195482. + IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381 + LenX= 32390381 LenY= 32384464 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -435.212483832544 + DIIS: error= 5.05D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -435.212483832544 IErMin= 1 ErrMin= 5.05D-02 + ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-01 BMatP= 2.29D-01 + IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.451 Goal= None Shift= 0.000 + GapD= 0.451 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.00D-03 MaxDP=1.02D-01 OVMax= 2.47D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -435.265015384843 Delta-E= -0.052531552299 Rises=F Damp=F + DIIS: error= 4.70D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -435.265015384843 IErMin= 2 ErrMin= 4.70D-02 + ErrMax= 4.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-02 BMatP= 2.29D-01 + IDIUse=3 WtCom= 5.30D-01 WtEn= 4.70D-01 + Coeff-Com: 0.333D+00 0.667D+00 + Coeff-En: 0.353D+00 0.647D+00 + Coeff: 0.342D+00 0.658D+00 + Gap= 0.504 Goal= None Shift= 0.000 + RMSDP=4.01D-03 MaxDP=1.16D-01 DE=-5.25D-02 OVMax= 1.27D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -435.346045938301 Delta-E= -0.081030553459 Rises=F Damp=F + DIIS: error= 1.31D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -435.346045938301 IErMin= 3 ErrMin= 1.31D-02 + ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-03 BMatP= 7.82D-02 + IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 + Coeff-Com: -0.380D-01 0.151D+00 0.887D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.330D-01 0.131D+00 0.902D+00 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=8.05D-04 MaxDP=1.37D-02 DE=-8.10D-02 OVMax= 4.12D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -435.351874505275 Delta-E= -0.005828566974 Rises=F Damp=F + DIIS: error= 3.53D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -435.351874505275 IErMin= 4 ErrMin= 3.53D-03 + ErrMax= 3.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-04 BMatP= 4.26D-03 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02 + Coeff-Com: 0.686D-02-0.103D+00-0.179D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.662D-02-0.995D-01-0.173D+00 0.127D+01 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=4.04D-04 MaxDP=1.31D-02 DE=-5.83D-03 OVMax= 1.15D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -435.352346216135 Delta-E= -0.000471710860 Rises=F Damp=F + DIIS: error= 8.89D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -435.352346216135 IErMin= 5 ErrMin= 8.89D-04 + ErrMax= 8.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 3.10D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.89D-03 + Coeff-Com: 0.866D-04 0.114D-01-0.219D-02-0.363D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.859D-04 0.113D-01-0.217D-02-0.360D+00 0.135D+01 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=1.18D-04 MaxDP=2.66D-03 DE=-4.72D-04 OVMax= 3.88D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -435.352382889400 Delta-E= -0.000036673264 Rises=F Damp=F + DIIS: error= 2.11D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -435.352382889400 IErMin= 6 ErrMin= 2.11D-04 + ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-07 BMatP= 1.12D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 + Coeff-Com: -0.451D-03 0.868D-02 0.172D-01-0.107D+00-0.445D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.450D-03 0.867D-02 0.172D-01-0.107D+00-0.444D-01 0.113D+01 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=2.62D-05 MaxDP=3.96D-04 DE=-3.67D-05 OVMax= 1.01D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -435.352385645951 Delta-E= -0.000002756552 Rises=F Damp=F + DIIS: error= 5.35D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -435.352385645951 IErMin= 7 ErrMin= 5.35D-05 + ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 8.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.911D-04-0.145D-02 0.582D-03 0.394D-01-0.983D-01-0.259D+00 + Coeff-Com: 0.132D+01 + Coeff: -0.911D-04-0.145D-02 0.582D-03 0.394D-01-0.983D-01-0.259D+00 + Coeff: 0.132D+01 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=8.41D-06 MaxDP=1.05D-04 DE=-2.76D-06 OVMax= 3.24D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -435.352385865945 Delta-E= -0.000000219993 Rises=F Damp=F + DIIS: error= 4.59D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -435.352385865945 IErMin= 8 ErrMin= 4.59D-06 + ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-10 BMatP= 6.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D-04-0.237D-03-0.684D-03 0.114D-02 0.677D-02-0.296D-01 + Coeff-Com: -0.257D-01 0.105D+01 + Coeff: 0.293D-04-0.237D-03-0.684D-03 0.114D-02 0.677D-02-0.296D-01 + Coeff: -0.257D-01 0.105D+01 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=9.22D-07 MaxDP=1.35D-05 DE=-2.20D-07 OVMax= 2.90D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -435.352385867950 Delta-E= -0.000000002005 Rises=F Damp=F + DIIS: error= 1.10D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -435.352385867950 IErMin= 9 ErrMin= 1.10D-06 + ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 9.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.943D-06 0.375D-04 0.252D-04-0.101D-02 0.157D-02 0.106D-01 + Coeff-Com: -0.372D-01-0.116D+00 0.114D+01 + Coeff: -0.943D-06 0.375D-04 0.252D-04-0.101D-02 0.157D-02 0.106D-01 + Coeff: -0.372D-01-0.116D+00 0.114D+01 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=2.03D-07 MaxDP=4.14D-06 DE=-2.01D-09 OVMax= 5.30D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -435.352385868015 Delta-E= -0.000000000065 Rises=F Damp=F + DIIS: error= 1.22D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -435.352385868015 IErMin=10 ErrMin= 1.22D-07 + ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-13 BMatP= 3.21D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D-06-0.407D-05-0.787D-06 0.180D-03-0.382D-03-0.124D-02 + Coeff-Com: 0.573D-02 0.121D-01-0.204D+00 0.119D+01 + Coeff: 0.357D-06-0.407D-05-0.787D-06 0.180D-03-0.382D-03-0.124D-02 + Coeff: 0.573D-02 0.121D-01-0.204D+00 0.119D+01 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=1.61D-08 MaxDP=2.56D-07 DE=-6.54D-11 OVMax= 3.92D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -435.352385868014 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 1.52D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -435.352385868015 IErMin=11 ErrMin= 1.52D-08 + ErrMax= 1.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-15 BMatP= 3.88D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.938D-07 0.421D-06-0.257D-07-0.265D-04 0.607D-04 0.122D-03 + Coeff-Com: -0.707D-03-0.130D-02 0.257D-01-0.256D+00 0.123D+01 + Coeff: -0.938D-07 0.421D-06-0.257D-07-0.265D-04 0.607D-04 0.122D-03 + Coeff: -0.707D-03-0.130D-02 0.257D-01-0.256D+00 0.123D+01 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=3.09D-09 MaxDP=4.12D-08 DE= 9.09D-13 OVMax= 8.14D-08 + + SCF Done: E(ROHF) = -435.352385868 A.U. after 11 cycles + NFock= 11 Conv=0.31D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.352786371745D+02 PE=-1.100718821154D+03 EE= 1.971200832809D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 21:56:40 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.79D-04 + Largest core mixing into a valence orbital is 1.25D-04 + Largest valence mixing into a core orbital is 4.79D-04 + Largest core mixing into a valence orbital is 1.25D-04 + Range of M.O.s used for correlation: 7 64 + NBasis= 64 NAE= 11 NBE= 11 NFC= 6 NFV= 0 + NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53 + Singles contribution to E2= -0.5138404312D-15 + Leave Link 801 at Tue Mar 26 21:56:41 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33237683 + LASXX= 116060 LTotXX= 116060 LenRXX= 116060 + LTotAB= 124767 MaxLAS= 804750 LenRXY= 804750 + NonZer= 854340 LenScr= 1769472 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2690282 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33237683 + LASXX= 116060 LTotXX= 116060 LenRXX= 804750 + LTotAB= 103811 MaxLAS= 804750 LenRXY= 103811 + NonZer= 854340 LenScr= 1769472 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2678033 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1856710370D-01 E2= -0.3735236981D-01 + alpha-beta T2 = 0.1042884431D+00 E2= -0.2284645265D+00 + beta-beta T2 = 0.1856710370D-01 E2= -0.3735236981D-01 + ANorm= 0.1068373835D+01 + E2 = -0.3031692661D+00 EUMP2 = -0.43565555513413D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43535238587D+03 E(PMP2)= -0.43565555513D+03 + Leave Link 804 at Tue Mar 26 21:56:43 2019, MaxMem= 33554432 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4112034. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.23932018D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1037631D-01 conv= 1.00D-05. + RLE energy= -0.2917999517 + E3= -0.12119724D-01 EROMP3= -0.43566767486D+03 + E4(SDQ)= -0.57887290D-02 ROMP4(SDQ)= -0.43567346359D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29135697 E(Corr)= -435.64374284 + NORM(A)= 0.10624083D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.1798065D-01 conv= 1.00D-05. + RLE energy= -0.2957756631 + DE(Corr)= -0.30316987 E(CORR)= -435.65555574 Delta=-1.18D-02 + NORM(A)= 0.10640739D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.8997616D-01 conv= 1.00D-05. + RLE energy= -0.3061070251 + DE(Corr)= -0.30796185 E(CORR)= -435.66034772 Delta=-4.79D-03 + NORM(A)= 0.10701391D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0566377D-01 conv= 1.00D-05. + RLE energy= -0.3165109309 + DE(Corr)= -0.31084788 E(CORR)= -435.66323375 Delta=-2.89D-03 + NORM(A)= 0.10805328D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.8052164D-02 conv= 1.00D-05. + RLE energy= -0.3195541010 + DE(Corr)= -0.31757799 E(CORR)= -435.66996386 Delta=-6.73D-03 + NORM(A)= 0.10845528D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2528514D-02 conv= 1.00D-05. + RLE energy= -0.3190420121 + DE(Corr)= -0.31933640 E(CORR)= -435.67172227 Delta=-1.76D-03 + NORM(A)= 0.10841861D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0330634D-03 conv= 1.00D-05. + RLE energy= -0.3190125142 + DE(Corr)= -0.31899710 E(CORR)= -435.67138297 Delta= 3.39D-04 + NORM(A)= 0.10842423D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.9654426D-04 conv= 1.00D-05. + RLE energy= -0.3190190769 + DE(Corr)= -0.31902326 E(CORR)= -435.67140913 Delta=-2.62D-05 + NORM(A)= 0.10842424D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.4385539D-04 conv= 1.00D-05. + RLE energy= -0.3190171745 + DE(Corr)= -0.31901550 E(CORR)= -435.67140136 Delta= 7.76D-06 + NORM(A)= 0.10842418D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.9676568D-05 conv= 1.00D-05. + RLE energy= -0.3190167697 + DE(Corr)= -0.31901680 E(CORR)= -435.67140266 Delta=-1.30D-06 + NORM(A)= 0.10842412D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6712817D-05 conv= 1.00D-05. + RLE energy= -0.3190170038 + DE(Corr)= -0.31901664 E(CORR)= -435.67140251 Delta= 1.59D-07 + NORM(A)= 0.10842422D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.9751057D-06 conv= 1.00D-05. + RLE energy= -0.3190170137 + DE(Corr)= -0.31901700 E(CORR)= -435.67140286 Delta=-3.59D-07 + NORM(A)= 0.10842423D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2922922D-06 conv= 1.00D-05. + RLE energy= -0.3190170052 + DE(Corr)= -0.31901697 E(CORR)= -435.67140284 Delta= 2.34D-08 + NORM(A)= 0.10842424D+01 + CI/CC converged in 13 iterations to DelEn= 2.34D-08 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05 + Largest amplitude= 9.25D-02 + Time for triples= 98.89 seconds. + T4(CCSD)= -0.22983351D-01 + T5(CCSD)= 0.16951333D-02 + CCSD(T)= -0.43569269106D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 22:33:01 2019, MaxMem= 33554432 cpu: 106.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) + (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (PI) + (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -91.99940 -11.35618 -9.00632 -6.68634 -6.68535 + Alpha occ. eigenvalues -- -6.68535 -1.09804 -0.69167 -0.46986 -0.46076 + Alpha occ. eigenvalues -- -0.46076 + Alpha virt. eigenvalues -- 0.06025 0.06025 0.20887 0.35407 0.39057 + Alpha virt. eigenvalues -- 0.39057 0.43812 0.49637 0.49637 0.51210 + Alpha virt. eigenvalues -- 0.51210 0.55563 0.64102 0.64102 0.76706 + Alpha virt. eigenvalues -- 0.91491 0.91491 1.12004 1.21360 1.21360 + Alpha virt. eigenvalues -- 1.31555 1.78414 1.78414 1.79187 1.79187 + Alpha virt. eigenvalues -- 1.89227 1.89227 1.93714 1.95795 1.95795 + Alpha virt. eigenvalues -- 2.07582 2.16674 2.16674 2.24305 2.24305 + Alpha virt. eigenvalues -- 2.54484 2.54484 2.76192 2.79274 2.95439 + Alpha virt. eigenvalues -- 2.95439 3.17011 3.17011 3.33110 3.33110 + Alpha virt. eigenvalues -- 3.46379 3.46379 3.62479 3.78937 3.87651 + Alpha virt. eigenvalues -- 3.87651 4.19253 7.77365 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.99940 -11.35618 -9.00632 -6.68634 -6.68535 + 1 1 C 1S -0.00001 0.97935 -0.00040 0.00056 0.00000 + 2 2S -0.00007 -0.00953 0.00063 -0.00140 0.00000 + 3 3S 0.00001 0.04001 0.00000 -0.00033 0.00000 + 4 4S 0.00003 0.00041 -0.00181 -0.00384 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.00004 + 7 5PZ 0.00000 0.00286 0.00025 -0.00049 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 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2.166741 4.830410 + 44 V 2.166741 4.830410 + 45 V 2.243047 6.013939 + 46 V 2.243047 6.013939 + 47 V 2.544843 5.048064 + 48 V 2.544843 5.048064 + 49 V 2.761924 4.684453 + 50 V 2.792737 6.621366 + 51 V 2.954395 3.445926 + 52 V 2.954395 3.445926 + 53 V 3.170113 3.963018 + 54 V 3.170113 3.963018 + 55 V 3.331099 4.275233 + 56 V 3.331099 4.275233 + 57 V 3.463788 4.672090 + 58 V 3.463788 4.672090 + 59 V 3.624792 6.062666 + 60 V 3.789371 9.187498 + 61 V 3.876506 4.696541 + 62 V 3.876506 4.696541 + 63 V 4.192526 9.293467 + 64 V 7.773653 18.529440 + Total kinetic energy from orbitals= 4.352786371745D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 22:33:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1S1\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\S,1,1.54093216\\Versi + on=ES64L-G09RevD.01\State=1-SG\HF=-435.3523859\MP2=-435.6555551\MP3=-4 + 35.6676749\PUHF=-435.3523859\PMP2-0=-435.6555551\MP4SDQ=-435.6734636\C + CSD=-435.6714028\CCSD(T)=-435.6926911\RMSD=3.094e-09\PG=C*V [C*(C1S1)] + \\@ + + + WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM + THAT IS IN IT -- AND STOP THERE; + LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. + SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; + BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. + + -- MARK TWAIN + Job cpu time: 0 days 0 hours 1 minutes 50.2 seconds. + File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 22:33:02 2019. diff --git a/G09/Molecules/VTZ/CS.xyz b/G09/Molecules/VTZ/CS.xyz new file mode 100644 index 0000000..f7bc3f2 --- /dev/null +++ b/G09/Molecules/VTZ/CS.xyz @@ -0,0 +1,5 @@ +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/G09/Molecules/VTZ/Cl2.inp b/G09/Molecules/VTZ/Cl2.inp new file mode 100644 index 0000000..5bd4950 --- /dev/null +++ b/G09/Molecules/VTZ/Cl2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/G09/Molecules/VTZ/Cl2.out b/G09/Molecules/VTZ/Cl2.out new file mode 100644 index 0000000..88b90c6 --- /dev/null +++ b/G09/Molecules/VTZ/Cl2.out @@ -0,0 +1,3455 @@ + Entering Gaussian System, Link 0=g09 + Input=Cl2.inp + Output=Cl2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-191250.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191251. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 22:33:03 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + Cl 1 R + Variables: + R 2.01648 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 35 + AtmWgt= 34.9688527 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 -8.1650000 + NMagM= 0.8218740 0.8218740 + AtZNuc= 17.0000000 17.0000000 + Leave Link 101 at Tue Mar 26 22:33:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.016482 + --------------------------------------------------------------------- + Stoichiometry Cl2 + Framework group D*H[C*(Cl.Cl)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 1.008241 + 2 17 0 0.000000 0.000000 -1.008241 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842 + Leave Link 202 at Tue Mar 26 22:33:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 26 primitive shells out of 120 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.905299592714 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.905299592714 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.905299592714 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.905299592714 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.905299592714 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.905299592714 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.905299592714 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.905299592714 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.905299592714 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.905299592714 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.905299592714 + 0.7060000000D+00 0.1000000000D+01 + Atom Cl2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -1.905299592714 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -1.905299592714 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl2 Shell 15 S 8 bf 37 - 37 0.000000000000 0.000000000000 -1.905299592714 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.905299592714 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -1.905299592714 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -1.905299592714 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -1.905299592714 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -1.905299592714 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -1.905299592714 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -1.905299592714 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -1.905299592714 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -1.905299592714 + 0.7060000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 9 symmetry adapted cartesian basis functions of B2G symmetry. + There are 9 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 18 symmetry adapted cartesian basis functions of B1U symmetry. + There are 9 symmetry adapted cartesian basis functions of B2U symmetry. + There are 9 symmetry adapted cartesian basis functions of B3U symmetry. + There are 15 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 15 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 68 basis functions, 188 primitive gaussians, 78 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 75.8410911085 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 22:33:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 68 RedAO= T EigKep= 1.17D-02 NBF= 15 3 8 8 3 15 8 8 + NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8 + Leave Link 302 at Tue Mar 26 22:33:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 22:33:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -918.105835722820 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (PIG) + (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) + (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGG) (PIU) + (PIU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (DLTG) + (DLTG) (SGU) (PHIU) (PHIU) (PHIG) (PHIG) (PIU) + (PIU) (SGG) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGG) + (PIG) (PIG) (SGU) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 22:33:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4804614. + IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873 + LenX= 32790873 LenY= 32784348 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -918.948264469505 + DIIS: error= 9.46D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -918.948264469505 IErMin= 1 ErrMin= 9.46D-02 + ErrMax= 9.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-01 BMatP= 2.54D-01 + IDIUse=3 WtCom= 5.42D-02 WtEn= 9.46D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.468 Goal= None Shift= 0.000 + GapD= 0.468 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.31D-03 MaxDP=6.16D-02 OVMax= 5.13D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -918.996024763321 Delta-E= -0.047760293816 Rises=F Damp=F + DIIS: error= 7.43D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -918.996024763321 IErMin= 2 ErrMin= 7.43D-03 + ErrMax= 7.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-03 BMatP= 2.54D-01 + IDIUse=3 WtCom= 9.26D-01 WtEn= 7.43D-02 + Coeff-Com: 0.241D-01 0.976D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.223D-01 0.978D+00 + Gap= 0.477 Goal= None Shift= 0.000 + RMSDP=5.99D-04 MaxDP=5.91D-03 DE=-4.78D-02 OVMax= 1.67D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -918.998036772375 Delta-E= -0.002012009055 Rises=F Damp=F + DIIS: error= 3.55D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -918.998036772375 IErMin= 3 ErrMin= 3.55D-03 + ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-04 BMatP= 2.78D-03 + IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02 + Coeff-Com: -0.927D-02 0.195D+00 0.814D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.894D-02 0.188D+00 0.821D+00 + Gap= 0.477 Goal= None Shift= 0.000 + RMSDP=1.74D-04 MaxDP=2.35D-03 DE=-2.01D-03 OVMax= 6.91D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -918.998318374972 Delta-E= -0.000281602597 Rises=F Damp=F + DIIS: error= 5.84D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -918.998318374972 IErMin= 4 ErrMin= 5.84D-04 + ErrMax= 5.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-06 BMatP= 3.09D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03 + Coeff-Com: -0.996D-03-0.494D-01-0.104D-01 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.990D-03-0.492D-01-0.103D-01 0.106D+01 + Gap= 0.478 Goal= None Shift= 0.000 + RMSDP=4.00D-05 MaxDP=4.84D-04 DE=-2.82D-04 OVMax= 1.34D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -918.998333915954 Delta-E= -0.000015540982 Rises=F Damp=F + DIIS: error= 1.86D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -918.998333915954 IErMin= 5 ErrMin= 1.86D-04 + ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 9.61D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 + Coeff-Com: 0.809D-03-0.331D-02-0.457D-01-0.128D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.807D-03-0.331D-02-0.457D-01-0.128D+00 0.118D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=9.20D-06 MaxDP=1.29D-04 DE=-1.55D-05 OVMax= 5.88D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -918.998334727534 Delta-E= -0.000000811580 Rises=F Damp=F + DIIS: error= 1.36D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -918.998334727534 IErMin= 6 ErrMin= 1.36D-05 + ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 4.28D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.226D-04 0.266D-02 0.249D-02-0.365D-01-0.711D-02 0.104D+01 + Coeff: -0.226D-04 0.266D-02 0.249D-02-0.365D-01-0.711D-02 0.104D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.48D-06 MaxDP=2.12D-05 DE=-8.12D-07 OVMax= 6.12D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -918.998334740838 Delta-E= -0.000000013304 Rises=F Damp=F + DIIS: error= 1.94D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -918.998334740838 IErMin= 7 ErrMin= 1.94D-06 + ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 9.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.102D-04-0.555D-03 0.506D-03 0.969D-02-0.216D-01-0.251D+00 + Coeff-Com: 0.126D+01 + Coeff: -0.102D-04-0.555D-03 0.506D-03 0.969D-02-0.216D-01-0.251D+00 + Coeff: 0.126D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=3.63D-07 MaxDP=4.20D-06 DE=-1.33D-08 OVMax= 1.25D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -918.998334741408 Delta-E= -0.000000000570 Rises=F Damp=F + DIIS: error= 3.05D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -918.998334741408 IErMin= 8 ErrMin= 3.05D-07 + ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 2.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-05 0.809D-04-0.113D-03-0.150D-02 0.421D-02 0.400D-01 + Coeff-Com: -0.270D+00 0.123D+01 + Coeff: 0.181D-05 0.809D-04-0.113D-03-0.150D-02 0.421D-02 0.400D-01 + Coeff: -0.270D+00 0.123D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=3.79D-08 MaxDP=4.52D-07 DE=-5.70D-10 OVMax= 1.35D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -918.998334741416 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 4.70D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -918.998334741416 IErMin= 9 ErrMin= 4.70D-08 + ErrMax= 4.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-14 BMatP= 2.69D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.502D-06-0.228D-04 0.334D-04 0.417D-03-0.120D-02-0.109D-01 + Coeff-Com: 0.771D-01-0.419D+00 0.135D+01 + Coeff: -0.502D-06-0.228D-04 0.334D-04 0.417D-03-0.120D-02-0.109D-01 + Coeff: 0.771D-01-0.419D+00 0.135D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=5.19D-09 MaxDP=6.28D-08 DE=-7.96D-12 OVMax= 2.19D-07 + + SCF Done: E(ROHF) = -918.998334741 A.U. after 9 cycles + NFock= 9 Conv=0.52D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.189090395025D+02 PE=-2.339798540462D+03 EE= 4.260500751092D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 22:33:08 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.14D-04 + Largest core mixing into a valence orbital is 1.72D-04 + Largest valence mixing into a core orbital is 4.14D-04 + Largest core mixing into a valence orbital is 1.72D-04 + Range of M.O.s used for correlation: 11 68 + NBasis= 68 NAE= 17 NBE= 17 NFC= 10 NFV= 0 + NROrb= 58 NOA= 7 NOB= 7 NVA= 51 NVB= 51 + Singles contribution to E2= -0.4932219555D-15 + Leave Link 801 at Tue Mar 26 22:33:09 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33221553 + LASXX= 78741 LTotXX= 78741 LenRXX= 163661 + LTotAB= 84920 MaxLAS= 701974 LenRXY= 0 + NonZer= 242402 LenScr= 720896 LnRSAI= 701974 + LnScr1= 1572864 LExtra= 0 Total= 3159395 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33221553 + LASXX= 78741 LTotXX= 78741 LenRXX= 144426 + LTotAB= 65685 MaxLAS= 701974 LenRXY= 0 + NonZer= 223167 LenScr= 720896 LnRSAI= 701974 + LnScr1= 1572864 LExtra= 0 Total= 3140160 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1804115577D-01 E2= -0.4659786250D-01 + alpha-beta T2 = 0.1025791735D+00 E2= -0.2851094663D+00 + beta-beta T2 = 0.1804115577D-01 E2= -0.4659786250D-01 + ANorm= 0.1067080824D+01 + E2 = -0.3783051913D+00 EUMP2 = -0.91937663993271D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.91899833474D+03 E(PMP2)= -0.91937663993D+03 + Leave Link 804 at Tue Mar 26 22:33:11 2019, MaxMem= 33554432 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4702969. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.45340155D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1729448D-01 conv= 1.00D-05. + RLE energy= -0.3669425837 + E3= -0.33625697D-01 EROMP3= -0.91941026563D+03 + E4(SDQ)= 0.33376998D-03 ROMP4(SDQ)= -0.91940993186D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.36659073 E(Corr)= -919.36492547 + NORM(A)= 0.10624446D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.5792776D-01 conv= 1.00D-05. + RLE energy= -0.3809443565 + DE(Corr)= -0.39985055 E(CORR)= -919.39818529 Delta=-3.33D-02 + NORM(A)= 0.10673098D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.0706710D-01 conv= 1.00D-05. + RLE energy= -0.3908541007 + DE(Corr)= -0.40347735 E(CORR)= -919.40181209 Delta=-3.63D-03 + NORM(A)= 0.10715502D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1622760D-01 conv= 1.00D-05. + RLE energy= -0.4092417328 + DE(Corr)= -0.40562912 E(CORR)= -919.40396386 Delta=-2.15D-03 + NORM(A)= 0.10804323D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.8122357D-02 conv= 1.00D-05. + RLE energy= -0.4102783533 + DE(Corr)= -0.41043421 E(CORR)= -919.40876895 Delta=-4.81D-03 + NORM(A)= 0.10810992D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.5264025D-03 conv= 1.00D-05. + RLE energy= -0.4108373008 + DE(Corr)= -0.41069317 E(CORR)= -919.40902791 Delta=-2.59D-04 + NORM(A)= 0.10814152D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.2666379D-04 conv= 1.00D-05. + RLE energy= -0.4108319611 + DE(Corr)= -0.41083364 E(CORR)= -919.40916838 Delta=-1.40D-04 + NORM(A)= 0.10814189D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1545328D-04 conv= 1.00D-05. + RLE energy= -0.4108346074 + DE(Corr)= -0.41083458 E(CORR)= -919.40916932 Delta=-9.35D-07 + NORM(A)= 0.10814190D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.3777047D-05 conv= 1.00D-05. + RLE energy= -0.4108337118 + DE(Corr)= -0.41083385 E(CORR)= -919.40916859 Delta= 7.29D-07 + NORM(A)= 0.10814190D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4285098D-05 conv= 1.00D-05. + RLE energy= -0.4108341861 + DE(Corr)= -0.41083417 E(CORR)= -919.40916891 Delta=-3.20D-07 + NORM(A)= 0.10814190D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.8608552D-06 conv= 1.00D-05. + RLE energy= -0.4108341495 + DE(Corr)= -0.41083412 E(CORR)= -919.40916887 Delta= 4.35D-08 + NORM(A)= 0.10814190D+01 + CI/CC converged in 11 iterations to DelEn= 4.35D-08 Conv= 1.00D-07 ErrA1= 8.86D-06 Conv= 1.00D-05 + Largest amplitude= 9.84D-02 + Time for triples= 204.62 seconds. + T4(CCSD)= -0.17652799D-01 + T5(CCSD)= 0.19950611D-03 + CCSD(T)= -0.91942662216D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 00:06:41 2019, MaxMem= 33554432 cpu: 215.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (PIG) + (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) + (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) + (DLTG) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) + (PIG) (PIG) (SGU) (PHIU) (PHIU) (PHIG) (PHIG) + (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (PIG) (PIG) + (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -104.89955-104.89955 -10.62053 -10.62038 -8.08749 + Alpha occ. eigenvalues -- -8.08727 -8.08439 -8.08439 -8.08438 -8.08438 + Alpha occ. eigenvalues -- -1.21047 -1.01745 -0.59142 -0.56553 -0.56553 + Alpha occ. eigenvalues -- -0.44599 -0.44599 + Alpha virt. eigenvalues -- 0.03265 0.39717 0.42575 0.46142 0.46142 + Alpha virt. eigenvalues -- 0.50084 0.50084 0.51428 0.51428 0.54211 + Alpha virt. eigenvalues -- 0.57833 0.57833 0.68931 0.68931 0.78575 + Alpha virt. eigenvalues -- 0.84492 0.90744 0.90744 1.29851 2.08103 + Alpha virt. eigenvalues -- 2.11384 2.11384 2.13856 2.13856 2.22158 + Alpha virt. eigenvalues -- 2.22158 2.23301 2.23301 2.26078 2.26078 + Alpha virt. eigenvalues -- 2.26417 2.26417 2.29163 2.36099 2.36099 + Alpha virt. eigenvalues -- 2.40022 2.40022 2.51931 2.51931 2.52458 + Alpha virt. eigenvalues -- 2.52940 2.54226 2.54226 2.56003 2.56003 + Alpha virt. eigenvalues -- 2.76634 3.07595 3.07595 4.03420 4.55413 + Alpha virt. eigenvalues -- 5.20007 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -104.89955-104.89955 -10.62053 -10.62038 -8.08749 + 1 1 Cl 1S 0.70678 0.70678 -0.19882 -0.19885 -0.00115 + 2 2S 0.00136 0.00137 0.69239 0.69222 0.00469 + 3 3S 0.00009 0.00011 -0.00474 -0.00516 -0.00005 + 4 4S -0.00026 -0.00028 0.05568 0.05618 -0.00064 + 5 5S -0.00003 -0.00003 0.00148 0.00088 0.00017 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00005 -0.00005 -0.00350 -0.00348 0.68720 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 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Densities. + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Electronic spatial extent (au): = 177.7313 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -25.4840 YY= -25.4840 ZZ= -22.0748 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.1364 YY= -1.1364 ZZ= 2.2728 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -28.1587 YYYY= -28.1587 ZZZZ= -151.9767 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.3862 XXZZ= -35.0670 YYZZ= -35.0670 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.584109110850D+01 E-N=-2.339798540438D+03 KE= 9.189090395025D+02 + Symmetry AG KE= 3.693633961662D+02 + Symmetry B1G KE= 1.713466456983D-34 + Symmetry B2G KE= 4.634991950044D+01 + Symmetry B3G KE= 4.634991950044D+01 + Symmetry AU KE= 3.793149494953D-34 + Symmetry B1U KE= 3.656660041891D+02 + Symmetry B2U KE= 4.558990007316D+01 + Symmetry B3U KE= 4.558990007316D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -104.899552 137.135950 + 2 (SGU)--O -104.899550 137.135845 + 3 (SGG)--O -10.620530 21.795021 + 4 (SGU)--O -10.620379 21.796866 + 5 (SGG)--O -8.087485 20.607015 + 6 (SGU)--O -8.087268 20.610818 + 7 (PIU)--O -8.084390 20.667018 + 8 (PIU)--O -8.084390 20.667018 + 9 (PIG)--O -8.084383 20.667565 + 10 (PIG)--O -8.084383 20.667565 + 11 (SGG)--O -1.210472 2.776539 + 12 (SGU)--O -1.017450 3.289473 + 13 (SGG)--O -0.591417 2.367173 + 14 (PIU)--O -0.565526 2.127932 + 15 (PIU)--O -0.565526 2.127932 + 16 (PIG)--O -0.445988 2.507395 + 17 (PIG)--O -0.445988 2.507395 + 18 (SGU)--V 0.032650 2.523068 + 19 (SGG)--V 0.397172 0.944690 + 20 (SGU)--V 0.425752 1.727979 + 21 (PIU)--V 0.461419 1.249697 + 22 (PIU)--V 0.461419 1.249697 + 23 (PIU)--V 0.500836 1.493655 + 24 (PIU)--V 0.500836 1.493655 + 25 (PIG)--V 0.514281 1.404012 + 26 (PIG)--V 0.514281 1.404012 + 27 (SGG)--V 0.542110 2.134364 + 28 (DLTG)--V 0.578333 1.295451 + 29 (DLTG)--V 0.578333 1.295451 + 30 (DLTU)--V 0.689311 1.484982 + 31 (DLTU)--V 0.689311 1.484982 + 32 (SGU)--V 0.785745 2.653812 + 33 (SGG)--V 0.844919 2.392022 + 34 (PIG)--V 0.907440 1.802566 + 35 (PIG)--V 0.907440 1.802566 + 36 (SGU)--V 1.298510 2.995734 + 37 (SGG)--V 2.081032 3.313555 + 38 (PIU)--V 2.113837 3.364481 + 39 (PIU)--V 2.113837 3.364481 + 40 (DLTG)--V 2.138562 3.840533 + 41 (DLTG)--V 2.138562 3.840533 + 42 (PIU)--V 2.221581 4.341991 + 43 (PIU)--V 2.221581 4.341991 + 44 (DLTU)--V 2.233012 4.075058 + 45 (DLTU)--V 2.233012 4.075058 + 46 (DLTG)--V 2.260775 3.365354 + 47 (DLTG)--V 2.260775 3.365354 + 48 (PIG)--V 2.264174 4.065358 + 49 (PIG)--V 2.264174 4.065358 + 50 (SGU)--V 2.291628 4.465683 + 51 (PHIU)--V 2.360990 3.155626 + 52 (PHIU)--V 2.360990 3.155626 + 53 (PHIG)--V 2.400216 3.198630 + 54 (PHIG)--V 2.400216 3.198630 + 55 (PIU)--V 2.519310 8.103619 + 56 (PIU)--V 2.519310 8.103619 + 57 (SGU)--V 2.524584 5.777458 + 58 (SGG)--V 2.529404 8.588258 + 59 (DLTU)--V 2.542260 3.473331 + 60 (DLTU)--V 2.542260 3.473331 + 61 (PIG)--V 2.560026 8.011152 + 62 (PIG)--V 2.560026 8.011152 + 63 (SGG)--V 2.766340 5.186579 + 64 (PIG)--V 3.075945 4.681291 + 65 (PIG)--V 3.075945 4.681291 + 66 (SGU)--V 4.034205 8.072195 + 67 (SGG)--V 4.554131 13.831563 + 68 (SGU)--V 5.200066 14.647052 + Total kinetic energy from orbitals= 9.189090395025D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 00:06:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl2\LOOS\27-Mar-2019\0\\# + p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Cl\Cl,1,2.01648224\\Vers + ion=ES64L-G09RevD.01\State=1-SGG\HF=-918.9983347\MP2=-919.3766399\MP3= + -919.4102656\PUHF=-918.9983347\PMP2-0=-919.3766399\MP4SDQ=-919.4099319 + \CCSD=-919.4091689\CCSD(T)=-919.4266222\RMSD=5.195e-09\PG=D*H [C*(Cl1. + Cl1)]\\@ + + + O WAD SOME POWER THE GIFTIE GIE US + TO SEE OURSELS AS OTHERS SEE US..... + IT WOULD FRAE MONIE A BLUNDER FREE US, + AND FOOLISH NOTION... + WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, + AND EV'N DEVOTION.... + + (ROBERT BURNS 'TO A LOUSE') + Job cpu time: 0 days 0 hours 3 minutes 38.6 seconds. + File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 00:06:42 2019. diff --git a/G09/Molecules/VTZ/Cl2.xyz b/G09/Molecules/VTZ/Cl2.xyz new file mode 100644 index 0000000..85261f1 --- /dev/null +++ b/G09/Molecules/VTZ/Cl2.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/G09/Molecules/VTZ/ClF.inp b/G09/Molecules/VTZ/ClF.inp new file mode 100644 index 0000000..129753b --- /dev/null +++ b/G09/Molecules/VTZ/ClF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/G09/Molecules/VTZ/ClF.out b/G09/Molecules/VTZ/ClF.out new file mode 100644 index 0000000..0140d23 --- /dev/null +++ b/G09/Molecules/VTZ/ClF.out @@ -0,0 +1,3142 @@ + Entering Gaussian System, Link 0=g09 + Input=ClF.inp + Output=ClF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-191719.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191720. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 00:06:42 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + Cl 1 R1 + Variables: + R1 1.64275 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 35 + AtmWgt= 18.9984033 34.9688527 + NucSpn= 1 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 + NMagM= 2.6288670 0.8218740 + AtZNuc= 9.0000000 17.0000000 + Leave Link 101 at Wed Mar 27 00:06:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.642751 + --------------------------------------------------------------------- + Stoichiometry ClF + Framework group C*V[C*(FCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 -1.074106 + 2 17 0 0.000000 0.000000 0.568645 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782 + Leave Link 202 at Wed Mar 27 00:06:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 86 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715 + 0.2257000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.029766717715 + 0.3041000000D+00 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.029766717715 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.029766717715 + 0.9132000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.029766717715 + 0.2672000000D+00 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.029766717715 + 0.3107000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.029766717715 + 0.8550000000D+00 0.1000000000D+01 + Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.029766717715 + 0.1917000000D+01 0.1000000000D+01 + Atom Cl2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 1.074582379967 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 1.074582379967 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 1.074582379967 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.074582379967 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 1.074582379967 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 1.074582379967 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 1.074582379967 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 1.074582379967 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 1.074582379967 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 1.074582379967 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 1.074582379967 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 1.074582379967 + 0.7060000000D+00 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of A1 symmetry. + There are 6 symmetry adapted cartesian basis functions of A2 symmetry. + There are 17 symmetry adapted cartesian basis functions of B1 symmetry. + There are 17 symmetry adapted cartesian basis functions of B2 symmetry. + There are 28 symmetry adapted basis functions of A1 symmetry. + There are 6 symmetry adapted basis functions of A2 symmetry. + There are 15 symmetry adapted basis functions of B1 symmetry. + There are 15 symmetry adapted basis functions of B2 symmetry. + 64 basis functions, 146 primitive gaussians, 74 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 49.2856940974 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 00:06:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 64 RedAO= T EigKep= 2.62D-02 NBF= 28 6 15 15 + NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15 + Leave Link 302 at Wed Mar 27 00:06:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 00:06:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -558.433001885212 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Wed Mar 27 00:06:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4194265. + IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381 + LenX= 32390381 LenY= 32384464 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -558.851341936652 + DIIS: error= 9.52D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -558.851341936652 IErMin= 1 ErrMin= 9.52D-02 + ErrMax= 9.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-01 BMatP= 2.37D-01 + IDIUse=3 WtCom= 4.81D-02 WtEn= 9.52D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.557 Goal= None Shift= 0.000 + GapD= 0.557 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.06D-03 MaxDP=6.26D-02 OVMax= 6.74D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -558.894287894898 Delta-E= -0.042945958246 Rises=F Damp=F + DIIS: error= 9.94D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -558.894287894898 IErMin= 2 ErrMin= 9.94D-03 + ErrMax= 9.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 2.37D-01 + IDIUse=3 WtCom= 9.01D-01 WtEn= 9.94D-02 + Coeff-Com: 0.717D-01 0.928D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.646D-01 0.935D+00 + Gap= 0.553 Goal= None Shift= 0.000 + RMSDP=9.83D-04 MaxDP=1.27D-02 DE=-4.29D-02 OVMax= 3.41D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -558.898136165623 Delta-E= -0.003848270726 Rises=F Damp=F + DIIS: error= 6.55D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -558.898136165623 IErMin= 3 ErrMin= 6.55D-03 + ErrMax= 6.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 1.04D-02 + IDIUse=3 WtCom= 9.35D-01 WtEn= 6.55D-02 + Coeff-Com: -0.140D-01 0.356D+00 0.658D+00 + Coeff-En: 0.000D+00 0.140D+00 0.860D+00 + Coeff: -0.131D-01 0.342D+00 0.671D+00 + Gap= 0.554 Goal= None Shift= 0.000 + RMSDP=3.82D-04 MaxDP=6.11D-03 DE=-3.85D-03 OVMax= 1.67D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -558.900086373816 Delta-E= -0.001950208193 Rises=F Damp=F + DIIS: error= 7.33D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -558.900086373816 IErMin= 4 ErrMin= 7.33D-04 + ErrMax= 7.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-05 BMatP= 3.57D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.33D-03 + Coeff-Com: -0.517D-02 0.521D-02 0.100D+00 0.900D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.513D-02 0.518D-02 0.996D-01 0.900D+00 + Gap= 0.553 Goal= None Shift= 0.000 + RMSDP=4.92D-05 MaxDP=8.33D-04 DE=-1.95D-03 OVMax= 1.41D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -558.900119171637 Delta-E= -0.000032797820 Rises=F Damp=F + DIIS: error= 1.63D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -558.900119171637 IErMin= 5 ErrMin= 1.63D-04 + ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 4.98D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 + Coeff-Com: 0.137D-02-0.220D-01-0.400D-01-0.811D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.137D-02-0.219D-01-0.399D-01-0.809D-01 0.114D+01 + Gap= 0.554 Goal= None Shift= 0.000 + RMSDP=1.89D-05 MaxDP=3.69D-04 DE=-3.28D-05 OVMax= 7.78D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -558.900122003028 Delta-E= -0.000002831392 Rises=F Damp=F + DIIS: error= 4.98D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -558.900122003028 IErMin= 6 ErrMin= 4.98D-05 + ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 1.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.494D-04 0.461D-02 0.596D-02-0.415D-01-0.221D+00 0.125D+01 + Coeff: -0.494D-04 0.461D-02 0.596D-02-0.415D-01-0.221D+00 0.125D+01 + Gap= 0.554 Goal= None Shift= 0.000 + RMSDP=7.11D-06 MaxDP=1.08D-04 DE=-2.83D-06 OVMax= 3.02D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -558.900122323130 Delta-E= -0.000000320102 Rises=F Damp=F + DIIS: error= 2.07D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -558.900122323130 IErMin= 7 ErrMin= 2.07D-05 + ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-03 0.482D-03 0.286D-02 0.220D-01-0.484D-01-0.371D+00 + Coeff-Com: 0.139D+01 + Coeff: -0.126D-03 0.482D-03 0.286D-02 0.220D-01-0.484D-01-0.371D+00 + Coeff: 0.139D+01 + Gap= 0.554 Goal= None Shift= 0.000 + RMSDP=2.87D-06 MaxDP=5.03D-05 DE=-3.20D-07 OVMax= 1.44D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -558.900122360421 Delta-E= -0.000000037290 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -558.900122360421 IErMin= 8 ErrMin= 3.30D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-10 BMatP= 1.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-04-0.445D-03-0.398D-03 0.222D-02 0.143D-01-0.827D-01 + Coeff-Com: 0.105D-01 0.106D+01 + Coeff: 0.110D-04-0.445D-03-0.398D-03 0.222D-02 0.143D-01-0.827D-01 + Coeff: 0.105D-01 0.106D+01 + Gap= 0.554 Goal= None Shift= 0.000 + RMSDP=4.51D-07 MaxDP=5.74D-06 DE=-3.73D-08 OVMax= 1.84D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -558.900122361475 Delta-E= -0.000000001055 Rises=F Damp=F + DIIS: error= 5.25D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -558.900122361475 IErMin= 9 ErrMin= 5.25D-07 + ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 6.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D-05 0.484D-04-0.189D-04-0.102D-02-0.737D-04 0.236D-01 + Coeff-Com: -0.489D-01-0.162D+00 0.119D+01 + Coeff: 0.150D-05 0.484D-04-0.189D-04-0.102D-02-0.737D-04 0.236D-01 + Coeff: -0.489D-01-0.162D+00 0.119D+01 + Gap= 0.554 Goal= None Shift= 0.000 + RMSDP=6.47D-08 MaxDP=7.59D-07 DE=-1.05D-09 OVMax= 2.93D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -558.900122361497 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 5.00D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -558.900122361497 IErMin=10 ErrMin= 5.00D-08 + ErrMax= 5.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 1.04D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.323D-06-0.352D-05 0.112D-04 0.163D-03-0.207D-03-0.352D-02 + Coeff-Com: 0.997D-02 0.150D-01-0.247D+00 0.123D+01 + Coeff: -0.323D-06-0.352D-05 0.112D-04 0.163D-03-0.207D-03-0.352D-02 + Coeff: 0.997D-02 0.150D-01-0.247D+00 0.123D+01 + Gap= 0.554 Goal= None Shift= 0.000 + RMSDP=8.79D-09 MaxDP=1.55D-07 DE=-2.21D-11 OVMax= 2.56D-07 + + SCF Done: E(ROHF) = -558.900122361 A.U. after 10 cycles + NFock= 10 Conv=0.88D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.587579548248D+02 PE=-1.430808824857D+03 EE= 2.638650535729D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 00:06:48 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.16D-04 + Largest core mixing into a valence orbital is 1.52D-04 + Largest valence mixing into a core orbital is 4.16D-04 + Largest core mixing into a valence orbital is 1.52D-04 + Range of M.O.s used for correlation: 7 64 + NBasis= 64 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 58 NOA= 7 NOB= 7 NVA= 51 NVB= 51 + Singles contribution to E2= -0.4023799559D-14 + Leave Link 801 at Wed Mar 27 00:06:49 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33240156 + LASXX= 157363 LTotXX= 157363 LenRXX= 157363 + LTotAB= 169753 MaxLAS= 1126650 LenRXY= 1126650 + NonZer= 1195670 LenScr= 2359296 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3643309 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33240156 + LASXX= 157363 LTotXX= 157363 LenRXX= 1126650 + LTotAB= 131292 MaxLAS= 1126650 LenRXY= 131292 + NonZer= 1195670 LenScr= 2359296 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3617238 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1459053554D-01 E2= -0.5588367795D-01 + alpha-beta T2 = 0.8620028063D-01 E2= -0.3339513710D+00 + beta-beta T2 = 0.1459053554D-01 E2= -0.5588367795D-01 + ANorm= 0.1056116164D+01 + E2 = -0.4457187269D+00 EUMP2 = -0.55934584108836D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.55890012236D+03 E(PMP2)= -0.55934584109D+03 + Leave Link 804 at Wed Mar 27 00:06:53 2019, MaxMem= 33554432 cpu: 2.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4112034. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.23344683D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.1083922D-02 conv= 1.00D-05. + RLE energy= -0.4364316562 + E3= -0.13859988D-01 EROMP3= -0.55935970108D+03 + E4(SDQ)= -0.52650813D-02 ROMP4(SDQ)= -0.55936496616D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.43623403 E(Corr)= -559.33635639 + NORM(A)= 0.10528578D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.5091848D-01 conv= 1.00D-05. + RLE energy= -0.4399059876 + DE(Corr)= -0.44975478 E(CORR)= -559.34987714 Delta=-1.35D-02 + NORM(A)= 0.10540830D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4526996D-01 conv= 1.00D-05. + RLE energy= -0.4488852094 + DE(Corr)= -0.45278363 E(CORR)= -559.35290599 Delta=-3.03D-03 + NORM(A)= 0.10577098D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.4509373D-01 conv= 1.00D-05. + RLE energy= -0.4655515388 + DE(Corr)= -0.45576663 E(CORR)= -559.35588899 Delta=-2.98D-03 + NORM(A)= 0.10675463D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.9413355D-02 conv= 1.00D-05. + RLE energy= -0.4617918358 + DE(Corr)= -0.46440632 E(CORR)= -559.36452868 Delta=-8.64D-03 + NORM(A)= 0.10652749D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.3471012D-02 conv= 1.00D-05. + RLE energy= -0.4631556368 + DE(Corr)= -0.46245092 E(CORR)= -559.36257328 Delta= 1.96D-03 + NORM(A)= 0.10662418D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7803170D-03 conv= 1.00D-05. + RLE energy= -0.4631432499 + DE(Corr)= -0.46314860 E(CORR)= -559.36327096 Delta=-6.98D-04 + NORM(A)= 0.10662530D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.4606880D-04 conv= 1.00D-05. + RLE energy= -0.4631463182 + DE(Corr)= -0.46314871 E(CORR)= -559.36327107 Delta=-1.12D-07 + NORM(A)= 0.10662541D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.3797406D-04 conv= 1.00D-05. + RLE energy= -0.4631459103 + DE(Corr)= -0.46314453 E(CORR)= -559.36326689 Delta= 4.18D-06 + NORM(A)= 0.10662545D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.8753983D-05 conv= 1.00D-05. + RLE energy= -0.4631460348 + DE(Corr)= -0.46314578 E(CORR)= -559.36326814 Delta=-1.25D-06 + NORM(A)= 0.10662547D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.2059240D-05 conv= 1.00D-05. + RLE energy= -0.4631459506 + DE(Corr)= -0.46314580 E(CORR)= -559.36326816 Delta=-2.08D-08 + NORM(A)= 0.10662547D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0432438D-05 conv= 1.00D-05. + RLE energy= -0.4631460433 + DE(Corr)= -0.46314603 E(CORR)= -559.36326839 Delta=-2.37D-07 + NORM(A)= 0.10662548D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4402877D-06 conv= 1.00D-05. + RLE energy= -0.4631460460 + DE(Corr)= -0.46314603 E(CORR)= -559.36326839 Delta= 6.20D-09 + NORM(A)= 0.10662548D+01 + CI/CC converged in 13 iterations to DelEn= 6.20D-09 Conv= 1.00D-07 ErrA1= 4.44D-06 Conv= 1.00D-05 + Largest amplitude= 9.42D-02 + Time for triples= 48.62 seconds. + T4(CCSD)= -0.17237012D-01 + T5(CCSD)= 0.68470861D-03 + CCSD(T)= -0.55937982069D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 00:23:34 2019, MaxMem= 33554432 cpu: 59.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.93747 -26.35299 -10.65488 -8.12223 -8.11820 + Alpha occ. eigenvalues -- -8.11820 -1.63204 -1.10498 -0.71972 -0.71972 + Alpha occ. eigenvalues -- -0.69302 -0.49347 -0.49347 + Alpha virt. eigenvalues -- 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2.099513 3.220212 + 31 V 2.099513 3.220212 + 32 V 2.158426 4.182725 + 33 V 2.198623 4.165147 + 34 V 2.198623 4.165147 + 35 V 2.211826 3.806748 + 36 V 2.211826 3.806748 + 37 V 2.364738 3.176960 + 38 V 2.364738 3.176960 + 39 V 2.469882 3.331919 + 40 V 2.469882 3.331919 + 41 V 2.485585 6.607116 + 42 V 2.503101 8.140578 + 43 V 2.503101 8.140578 + 44 V 2.738579 5.341247 + 45 V 3.022509 4.199354 + 46 V 3.022509 4.199354 + 47 V 3.429708 6.927128 + 48 V 4.597838 13.479341 + 49 V 5.085222 12.004140 + 50 V 5.085222 12.004140 + 51 V 5.775397 12.375984 + 52 V 7.346863 8.648759 + 53 V 7.346863 8.648759 + 54 V 7.366018 8.626749 + 55 V 7.366018 8.626749 + 56 V 7.425926 8.814737 + 57 V 7.425926 8.814737 + 58 V 7.511227 9.203589 + 59 V 8.832558 12.441963 + 60 V 8.832558 12.441963 + 61 V 9.043116 12.627456 + 62 V 9.043116 12.627456 + 63 V 9.346986 15.102160 + 64 V 11.049183 32.320444 + Total kinetic energy from orbitals= 5.587579548248D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 00:23:34 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1F1\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275079\\Ver + sion=ES64L-G09RevD.01\State=1-SG\HF=-558.9001224\MP2=-559.3458411\MP3= + -559.3597011\PUHF=-558.9001224\PMP2-0=-559.3458411\MP4SDQ=-559.3649662 + \CCSD=-559.3632684\CCSD(T)=-559.3798207\RMSD=8.794e-09\PG=C*V [C*(F1Cl + 1)]\\@ + + + HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, + THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY + OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. + IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. + ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; + ALL IS POSSIBLE. + + -- THE APOCRYPHA OF MUAD'DIB + CHILDREN OF DUNE, BY FRANK HERBERT + Job cpu time: 0 days 0 hours 1 minutes 3.6 seconds. + File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 00:23:35 2019. diff --git a/G09/Molecules/VTZ/ClF.xyz b/G09/Molecules/VTZ/ClF.xyz new file mode 100644 index 0000000..c6102ea --- /dev/null +++ b/G09/Molecules/VTZ/ClF.xyz @@ -0,0 +1,5 @@ +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/G09/Molecules/VTZ/ClO.inp b/G09/Molecules/VTZ/ClO.inp new file mode 100644 index 0000000..589b906 --- /dev/null +++ b/G09/Molecules/VTZ/ClO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/G09/Molecules/VTZ/ClO.out b/G09/Molecules/VTZ/ClO.out new file mode 100644 index 0000000..311224f --- /dev/null +++ b/G09/Molecules/VTZ/ClO.out @@ -0,0 +1,3252 @@ + Entering Gaussian System, Link 0=g09 + Input=ClO.inp + Output=ClO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-191800.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191801. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 00:23:35 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + O 1 R + Variables: + R 1.59263 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 16 + AtmWgt= 34.9688527 15.9949146 + NucSpn= 3 0 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 0.0000000 + AtZNuc= 17.0000000 8.0000000 + Leave Link 101 at Wed Mar 27 00:23:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.592628 + --------------------------------------------------------------------- + Stoichiometry ClO(2) + Framework group C*V[C*(OCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.509641 + 2 8 0 0.000000 0.000000 -1.082987 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075 + Leave Link 202 at Wed Mar 27 00:23:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 86 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.963081677229 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.963081677229 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.963081677229 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.963081677229 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.963081677229 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.963081677229 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.963081677229 + 0.7060000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 7 bf 35 - 35 0.000000000000 0.000000000000 -2.046548564111 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 14 S 6 bf 36 - 36 0.000000000000 0.000000000000 -2.046548564111 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 15 S 1 bf 37 - 37 0.000000000000 0.000000000000 -2.046548564111 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.046548564111 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 17 P 3 bf 39 - 41 0.000000000000 0.000000000000 -2.046548564111 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.046548564111 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 -2.046548564111 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 -2.046548564111 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -2.046548564111 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 -2.046548564111 + 0.1428000000D+01 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of A1 symmetry. + There are 6 symmetry adapted cartesian basis functions of A2 symmetry. + There are 17 symmetry adapted cartesian basis functions of B1 symmetry. + There are 17 symmetry adapted cartesian basis functions of B2 symmetry. + There are 28 symmetry adapted basis functions of A1 symmetry. + There are 6 symmetry adapted basis functions of A2 symmetry. + There are 15 symmetry adapted basis functions of B1 symmetry. + There are 15 symmetry adapted basis functions of B2 symmetry. + 64 basis functions, 146 primitive gaussians, 74 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 45.1882753343 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 00:23:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 64 RedAO= T EigKep= 1.54D-02 NBF= 28 6 15 15 + NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15 + Leave Link 302 at Wed Mar 27 00:23:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 00:23:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -533.847788732455 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) + Leave Link 401 at Wed Mar 27 00:23:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4194530. + IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381 + LenX= 32390381 LenY= 32384464 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.129806545675 + DIIS: error= 9.42D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.129806545675 IErMin= 1 ErrMin= 9.42D-02 + ErrMax= 9.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-01 BMatP= 3.17D-01 + IDIUse=3 WtCom= 5.82D-02 WtEn= 9.42D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.301 Goal= None Shift= 0.000 + GapD= 0.301 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.46D-03 MaxDP=1.63D-01 OVMax= 1.87D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -534.185371698939 Delta-E= -0.055565153264 Rises=F Damp=T + DIIS: error= 4.18D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.185371698939 IErMin= 2 ErrMin= 4.18D-02 + ErrMax= 4.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-02 BMatP= 3.17D-01 + IDIUse=3 WtCom= 5.82D-01 WtEn= 4.18D-01 + Coeff-Com: -0.968D-01 0.110D+01 + Coeff-En: 0.137D-01 0.986D+00 + Coeff: -0.507D-01 0.105D+01 + Gap= 0.302 Goal= None Shift= 0.000 + RMSDP=2.09D-03 MaxDP=4.83D-02 DE=-5.56D-02 OVMax= 1.68D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -534.259227425840 Delta-E= -0.073855726900 Rises=F Damp=F + DIIS: error= 1.33D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.259227425840 IErMin= 3 ErrMin= 1.33D-02 + ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-03 BMatP= 6.32D-02 + IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 + Coeff-Com: -0.167D+00 0.307D+00 0.860D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.145D+00 0.266D+00 0.879D+00 + Gap= 0.297 Goal= None Shift= 0.000 + RMSDP=1.58D-03 MaxDP=5.25D-02 DE=-7.39D-02 OVMax= 3.73D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -534.278109533141 Delta-E= -0.018882107301 Rises=F Damp=F + DIIS: error= 9.51D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.278109533141 IErMin= 4 ErrMin= 9.51D-03 + ErrMax= 9.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-03 BMatP= 9.09D-03 + IDIUse=3 WtCom= 9.05D-01 WtEn= 9.51D-02 + Coeff-Com: 0.216D-01-0.583D-01 0.363D+00 0.674D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.196D-01-0.528D-01 0.329D+00 0.705D+00 + Gap= 0.289 Goal= None Shift= 0.000 + RMSDP=6.89D-04 MaxDP=1.93D-02 DE=-1.89D-02 OVMax= 1.72D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -534.285156698261 Delta-E= -0.007047165120 Rises=F Damp=F + DIIS: error= 6.68D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.285156698261 IErMin= 5 ErrMin= 6.68D-03 + ErrMax= 6.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-03 BMatP= 4.78D-03 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.68D-02 + Coeff-Com: 0.278D-01-0.610D-01 0.236D+00 0.123D-01 0.785D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.259D-01-0.569D-01 0.220D+00 0.115D-01 0.800D+00 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=5.37D-04 MaxDP=1.55D-02 DE=-7.05D-03 OVMax= 1.11D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -534.289340942884 Delta-E= -0.004184244624 Rises=F Damp=F + DIIS: error= 6.06D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.289340942884 IErMin= 6 ErrMin= 6.06D-03 + ErrMax= 6.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 2.10D-03 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.06D-02 + Coeff-Com: -0.521D-02 0.243D-02 0.280D+00-0.178D-01-0.121D+01 0.195D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.489D-02 0.228D-02 0.263D+00-0.167D-01-0.113D+01 0.189D+01 + Gap= 0.295 Goal= None Shift= 0.000 + RMSDP=6.87D-04 MaxDP=1.66D-02 DE=-4.18D-03 OVMax= 1.71D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -534.293685256807 Delta-E= -0.004344313923 Rises=F Damp=F + DIIS: error= 4.26D-03 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.293685256807 IErMin= 7 ErrMin= 4.26D-03 + ErrMax= 4.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-04 BMatP= 1.74D-03 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.26D-02 + Coeff-Com: -0.177D-02 0.704D-02 0.280D-01-0.528D-01 0.386D+00-0.212D+01 + Coeff-Com: 0.275D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.170D-02 0.674D-02 0.268D-01-0.505D-01 0.370D+00-0.203D+01 + Coeff: 0.268D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=1.10D-03 MaxDP=2.21D-02 DE=-4.34D-03 OVMax= 2.92D-02 + + Cycle 8 Pass 1 IDiag 1: + E= -534.296439114423 Delta-E= -0.002753857616 Rises=F Damp=F + DIIS: error= 7.95D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.296439114423 IErMin= 8 ErrMin= 7.95D-04 + ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 7.73D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03 + Coeff-Com: -0.132D-01 0.248D-01 0.319D-01-0.263D-01 0.215D+00 0.150D+00 + Coeff-Com: -0.576D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.131D-01 0.246D-01 0.316D-01-0.261D-01 0.213D+00 0.149D+00 + Coeff: -0.571D+00 0.119D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=2.86D-04 MaxDP=7.49D-03 DE=-2.75D-03 OVMax= 6.21D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -534.296364244181 Delta-E= 0.000074870241 Rises=F Damp=F + DIIS: error= 4.21D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -534.296439114423 IErMin= 9 ErrMin= 4.21D-04 + ErrMax= 4.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-06 BMatP= 1.57D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.727D-02 0.138D-01 0.290D-02-0.260D-01-0.933D-01 0.200D+00 + Coeff-Com: -0.206D+00 0.418D+00 0.698D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.727D-02 0.138D-01 0.290D-02-0.260D-01-0.933D-01 0.200D+00 + Coeff: -0.206D+00 0.418D+00 0.698D+00 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=2.19D-04 MaxDP=5.36D-03 DE= 7.49D-05 OVMax= 4.12D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -534.296485427943 Delta-E= -0.000121183761 Rises=F Damp=F + DIIS: error= 2.53D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -534.296485427943 IErMin=10 ErrMin= 2.53D-04 + ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 5.48D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 + Coeff-Com: 0.594D-03-0.691D-03-0.444D-02-0.824D-02 0.281D-01 0.253D-02 + Coeff-Com: 0.180D-02-0.289D+00-0.150D+00 0.142D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.592D-03-0.689D-03-0.443D-02-0.822D-02 0.280D-01 0.253D-02 + Coeff: 0.180D-02-0.288D+00-0.150D+00 0.142D+01 + Gap= 0.297 Goal= None Shift= 0.000 + RMSDP=2.31D-05 MaxDP=4.54D-04 DE=-1.21D-04 OVMax= 1.06D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -534.296487489670 Delta-E= -0.000002061727 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.296487489670 IErMin=11 ErrMin= 1.96D-05 + ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 1.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.155D-03 0.192D-03 0.486D-03 0.375D-02 0.206D-02-0.175D-01 + Coeff-Com: 0.138D-01 0.278D-01-0.631D-03-0.167D+00 0.114D+01 + Coeff: -0.155D-03 0.192D-03 0.486D-03 0.375D-02 0.206D-02-0.175D-01 + Coeff: 0.138D-01 0.278D-01-0.631D-03-0.167D+00 0.114D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=2.85D-06 MaxDP=6.17D-05 DE=-2.06D-06 OVMax= 5.49D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -534.296487496857 Delta-E= -0.000000007187 Rises=F Damp=F + DIIS: error= 6.28D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.296487496857 IErMin=12 ErrMin= 6.28D-06 + ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 1.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.523D-04 0.109D-03-0.106D-03-0.671D-03 0.109D-02 0.190D-02 + Coeff-Com: -0.587D-02 0.931D-02-0.159D-02-0.166D-01-0.166D-01 0.103D+01 + Coeff: -0.523D-04 0.109D-03-0.106D-03-0.671D-03 0.109D-02 0.190D-02 + Coeff: -0.587D-02 0.931D-02-0.159D-02-0.166D-01-0.166D-01 0.103D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=2.60D-06 MaxDP=5.68D-05 DE=-7.19D-09 OVMax= 6.64D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -534.296487507842 Delta-E= -0.000000010985 Rises=F Damp=F + DIIS: error= 3.70D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -534.296487507842 IErMin=13 ErrMin= 3.70D-06 + ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-10 BMatP= 2.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-04 0.314D-04 0.234D-04-0.120D-03-0.409D-03 0.892D-03 + Coeff-Com: 0.589D-03-0.957D-03-0.661D-03 0.235D-02-0.391D-01-0.956D-01 + Coeff-Com: 0.113D+01 + Coeff: -0.158D-04 0.314D-04 0.234D-04-0.120D-03-0.409D-03 0.892D-03 + Coeff: 0.589D-03-0.957D-03-0.661D-03 0.235D-02-0.391D-01-0.956D-01 + Coeff: 0.113D+01 + Gap= 0.297 Goal= None Shift= 0.000 + RMSDP=7.07D-07 MaxDP=1.39D-05 DE=-1.10D-08 OVMax= 1.98D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -534.296487509096 Delta-E= -0.000000001254 Rises=F Damp=F + DIIS: error= 2.76D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -534.296487509096 IErMin=14 ErrMin= 2.76D-07 + ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 7.71D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.359D-05-0.612D-05-0.140D-04 0.921D-05 0.132D-03-0.327D-03 + Coeff-Com: 0.344D-03-0.371D-03-0.375D-03 0.638D-03-0.848D-03-0.526D-01 + Coeff-Com: -0.239D-02 0.106D+01 + Coeff: 0.359D-05-0.612D-05-0.140D-04 0.921D-05 0.132D-03-0.327D-03 + Coeff: 0.344D-03-0.371D-03-0.375D-03 0.638D-03-0.848D-03-0.526D-01 + Coeff: -0.239D-02 0.106D+01 + Gap= 0.297 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=2.95D-06 DE=-1.25D-09 OVMax= 2.33D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -534.296487509120 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 5.39D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -534.296487509120 IErMin=15 ErrMin= 5.39D-08 + ErrMax= 5.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-13 BMatP= 2.03D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.463D-06 0.623D-06 0.196D-05 0.595D-05-0.826D-05-0.349D-06 + Coeff-Com: -0.801D-04 0.152D-03 0.186D-03-0.348D-03 0.106D-02 0.145D-01 + Coeff-Com: -0.633D-01-0.452D-01 0.109D+01 + Coeff: -0.463D-06 0.623D-06 0.196D-05 0.595D-05-0.826D-05-0.349D-06 + Coeff: -0.801D-04 0.152D-03 0.186D-03-0.348D-03 0.106D-02 0.145D-01 + Coeff: -0.633D-01-0.452D-01 0.109D+01 + Gap= 0.297 Goal= None Shift= 0.000 + RMSDP=1.48D-08 MaxDP=3.50D-07 DE=-2.43D-11 OVMax= 3.21D-07 + + Cycle 16 Pass 1 IDiag 1: + E= -534.296487509123 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.48D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -534.296487509123 IErMin=16 ErrMin= 1.48D-08 + ErrMax= 1.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-15 BMatP= 1.76D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.36D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.902D-08 0.469D-06-0.885D-06-0.601D-05 0.133D-04 0.187D-05 + Coeff-Com: -0.232D-04-0.713D-07 0.529D-05 0.311D-03-0.722D-03 0.608D-02 + Coeff-Com: -0.297D-01-0.112D+00 0.114D+01 + Coeff: -0.902D-08 0.469D-06-0.885D-06-0.601D-05 0.133D-04 0.187D-05 + Coeff: -0.232D-04-0.713D-07 0.529D-05 0.311D-03-0.722D-03 0.608D-02 + Coeff: -0.297D-01-0.112D+00 0.114D+01 + Gap= 0.297 Goal= None Shift= 0.000 + RMSDP=6.01D-09 MaxDP=1.46D-07 DE=-3.18D-12 OVMax= 1.41D-07 + + SCF Done: E(ROHF) = -534.296487509 A.U. after 16 cycles + NFock= 16 Conv=0.60D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.342842952382D+02 PE=-1.362080147862D+03 EE= 2.483110897809D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 00:23:42 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.05D-04 + Largest core mixing into a valence orbital is 1.34D-04 + Largest valence mixing into a core orbital is 4.08D-04 + Largest core mixing into a valence orbital is 1.29D-04 + Range of M.O.s used for correlation: 7 64 + NBasis= 64 NAE= 13 NBE= 12 NFC= 6 NFV= 0 + NROrb= 58 NOA= 7 NOB= 6 NVA= 51 NVB= 52 + Singles contribution to E2= -0.4321794568D-02 + Leave Link 801 at Wed Mar 27 00:23:43 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33239255 + LASXX= 157363 LTotXX= 157363 LenRXX= 157363 + LTotAB= 169753 MaxLAS= 1126650 LenRXY= 1126650 + NonZer= 1195670 LenScr= 2359296 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3643309 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 6 LenV= 33239255 + LASXX= 136955 LTotXX= 136955 LenRXX= 965700 + LTotAB= 114000 MaxLAS= 965700 LenRXY= 114000 + NonZer= 1024860 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3242388 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1546871576D-01 E2= -0.5447814768D-01 + alpha-beta T2 = 0.8361523963D-01 E2= -0.2893486542D+00 + beta-beta T2 = 0.1473650750D-01 E2= -0.4255890700D-01 + ANorm= 0.1056396601D+01 + E2 = -0.3907075035D+00 EUMP2 = -0.53468719501261D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.53429648751D+03 E(PMP2)= -0.53468719501D+03 + Leave Link 804 at Wed Mar 27 00:23:46 2019, MaxMem= 33554432 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4112034. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + MP4(R+Q)= 0.31579186D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.1552670D-02 conv= 1.00D-05. + RLE energy= -0.3811323185 + E3= -0.21825443D-01 EROMP3= -0.53470902046D+03 + E4(SDQ)= -0.51903014D-02 ROMP4(SDQ)= -0.53471421076D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38088764 E(Corr)= -534.67737515 + NORM(A)= 0.10528863D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 4.0687063D-01 conv= 1.00D-05. + RLE energy= -0.3867988536 + DE(Corr)= -0.40244166 E(CORR)= -534.69892917 Delta=-2.16D-02 + NORM(A)= 0.10548207D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.1579672D-01 conv= 1.00D-05. + RLE energy= -0.3988836119 + DE(Corr)= -0.40561836 E(CORR)= -534.70210587 Delta=-3.18D-03 + NORM(A)= 0.10605029D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.1457877D-01 conv= 1.00D-05. + RLE energy= -0.4480795309 + DE(Corr)= -0.40936441 E(CORR)= -534.70585192 Delta=-3.75D-03 + NORM(A)= 0.11189937D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.4312009D-01 conv= 1.00D-05. + RLE energy= -0.4431730521 + DE(Corr)= -0.43135002 E(CORR)= -534.72783753 Delta=-2.20D-02 + NORM(A)= 0.11247686D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.5202135D-01 conv= 1.00D-05. + RLE energy= -0.4200673694 + DE(Corr)= -0.43029443 E(CORR)= -534.72678193 Delta= 1.06D-03 + NORM(A)= 0.10896337D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.2186457D-02 conv= 1.00D-05. + RLE energy= -0.4207690146 + DE(Corr)= -0.42035583 E(CORR)= -534.71684334 Delta= 9.94D-03 + NORM(A)= 0.10918784D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 5.4328094D-03 conv= 1.00D-05. + RLE energy= -0.4206125150 + DE(Corr)= -0.42065651 E(CORR)= -534.71714402 Delta=-3.01D-04 + NORM(A)= 0.10917145D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.9532963D-03 conv= 1.00D-05. + RLE energy= -0.4205928008 + DE(Corr)= -0.42060618 E(CORR)= -534.71709369 Delta= 5.03D-05 + NORM(A)= 0.10916707D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 8.4081165D-04 conv= 1.00D-05. + RLE energy= -0.4205926423 + DE(Corr)= -0.42059417 E(CORR)= -534.71708168 Delta= 1.20D-05 + NORM(A)= 0.10916593D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.1111836D-04 conv= 1.00D-05. + RLE energy= -0.4205905945 + DE(Corr)= -0.42058949 E(CORR)= -534.71707700 Delta= 4.68D-06 + NORM(A)= 0.10916646D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.0710851D-04 conv= 1.00D-05. + RLE energy= -0.4205929551 + DE(Corr)= -0.42059190 E(CORR)= -534.71707940 Delta=-2.40D-06 + NORM(A)= 0.10916678D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 4.0105029D-05 conv= 1.00D-05. + RLE energy= -0.4205919469 + DE(Corr)= -0.42059203 E(CORR)= -534.71707954 Delta=-1.31D-07 + NORM(A)= 0.10916694D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.2033053D-05 conv= 1.00D-05. + RLE energy= -0.4205925113 + DE(Corr)= -0.42059240 E(CORR)= -534.71707991 Delta=-3.71D-07 + NORM(A)= 0.10916704D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 7.4816511D-06 conv= 1.00D-05. + RLE energy= -0.4205924688 + DE(Corr)= -0.42059238 E(CORR)= -534.71707989 Delta= 1.49D-08 + NORM(A)= 0.10916711D+01 + CI/CC converged in 15 iterations to DelEn= 1.49D-08 Conv= 1.00D-07 ErrA1= 7.48D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 11 13 0.208146D+00 + Largest amplitude= 2.08D-01 + Time for triples= 91.99 seconds. + T4(CCSD)= -0.19303721D-01 + T5(CCSD)= 0.20532930D-02 + CCSD(T)= -0.53473433032D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 01:03:44 2019, MaxMem= 33554432 cpu: 102.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (?A) (SG) + (?A) (?A) (?A) + Virtual (SG) (PI) (PI) (SG) (?B) (?B) (?B) (PI) (PI) (SG) + (PI) (PI) (SG) (?C) (?C) (?C) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (PHI) (PHI) (?D) (?D) (?D) (PI) + (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (?E) (?F) + (?F) (?E) (?E) (?F) (?F) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.91317 -20.69798 -10.63412 -8.10114 -8.10029 + Alpha occ. eigenvalues -- -8.09752 -1.46636 -1.06271 -0.72898 -0.66340 + Alpha occ. eigenvalues -- -0.65703 -0.48036 -0.45617 + Alpha virt. eigenvalues -- 0.12068 0.46403 0.47104 0.48100 0.57340 + Alpha virt. eigenvalues -- 0.61501 0.61519 0.63630 0.65929 0.66331 + Alpha virt. eigenvalues -- 0.79238 0.82150 1.04521 1.36323 1.62612 + Alpha virt. eigenvalues -- 1.62639 1.77899 1.81083 2.11504 2.20093 + Alpha virt. eigenvalues -- 2.20105 2.20257 2.21125 2.36597 2.36597 + Alpha virt. eigenvalues -- 2.40727 2.40849 2.45338 2.50987 2.51742 + Alpha 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0.00000 + 55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00013 + 56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 8D+2 0.00000 + 52 8D-2 0.00000 0.00000 + 53 9D 0 0.00000 0.00000 0.00270 + 54 9D+1 0.00000 0.00000 0.00000 0.00109 + 55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00126 + 56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 9D+2 0.00001 + 57 9D-2 0.00000 0.00000 + 58 10F 0 0.00000 0.00000 0.00012 + 59 10F+1 0.00000 0.00000 0.00000 0.00003 + 60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00007 + 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 + 61 10F+2 0.00001 + 62 10F-2 0.00000 0.00000 + 63 10F+3 0.00000 0.00000 0.00004 + 64 10F-3 0.00000 0.00000 0.00000 0.00002 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.90401 0.95201 0.95201 0.00000 + 3 3S 1.17317 0.58658 0.58658 0.00000 + 4 4S 0.19588 0.09794 0.09794 0.00000 + 5 5S 0.66796 0.33398 0.33398 0.00000 + 6 6PX 1.96275 0.98185 0.98090 0.00094 + 7 6PY 1.96432 0.98216 0.98216 0.00000 + 8 6PZ 1.95200 0.97600 0.97600 0.00000 + 9 7PX 1.04650 0.54557 0.50093 0.04463 + 10 7PY 1.09767 0.54883 0.54883 0.00000 + 11 7PZ 0.58122 0.29061 0.29061 0.00000 + 12 8PX 0.39192 0.20525 0.18667 0.01858 + 13 8PY 0.41756 0.20878 0.20878 0.00000 + 14 8PZ 0.24084 0.12042 0.12042 0.00000 + 15 9PX 0.51444 0.26410 0.25034 0.01376 + 16 9PY 0.52356 0.26178 0.26178 0.00000 + 17 9PZ 0.08766 0.04383 0.04383 0.00000 + 18 10D 0 0.02003 0.01002 0.01002 0.00000 + 19 10D+1 0.00357 0.00312 0.00045 0.00267 + 20 10D-1 0.00757 0.00378 0.00378 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.03069 0.01534 0.01534 0.00000 + 24 11D+1 0.01284 0.01111 0.00172 0.00939 + 25 11D-1 0.02905 0.01453 0.01453 0.00000 + 26 11D+2 0.00001 0.00001 0.00001 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00670 0.00335 0.00335 0.00000 + 29 12F+1 0.00282 0.00228 0.00055 0.00173 + 30 12F-1 0.00499 0.00249 0.00249 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + 35 2 O 1S 1.96359 0.98180 0.98180 0.00000 + 36 2S 1.06829 0.53415 0.53415 0.00000 + 37 3S 0.25240 0.12620 0.12620 0.00000 + 38 4S 0.63438 0.31719 0.31719 0.00000 + 39 5PX 0.30759 0.29225 0.01534 0.27691 + 40 5PY 0.55763 0.27881 0.27881 0.00000 + 41 5PZ 0.31164 0.15582 0.15582 0.00000 + 42 6PX 0.50606 0.47137 0.03469 0.43668 + 43 6PY 0.90151 0.45076 0.45076 0.00000 + 44 6PZ 0.59755 0.29877 0.29877 0.00000 + 45 7PX 0.24335 0.21927 0.02408 0.19520 + 46 7PY 0.48990 0.24495 0.24495 0.00000 + 47 7PZ 0.29439 0.14720 0.14720 0.00000 + 48 8D 0 0.00137 0.00069 0.00069 0.00000 + 49 8D+1 0.00037 0.00019 0.00018 0.00002 + 50 8D-1 0.00038 0.00019 0.00019 0.00000 + 51 8D+2 0.00000 0.00000 0.00000 0.00000 + 52 8D-2 0.00000 0.00000 0.00000 0.00000 + 53 9D 0 0.01533 0.00766 0.00766 0.00000 + 54 9D+1 0.00740 0.00343 0.00397 -0.00054 + 55 9D-1 0.00552 0.00276 0.00276 0.00000 + 56 9D+2 0.00001 0.00001 0.00001 0.00000 + 57 9D-2 0.00000 0.00000 0.00000 0.00000 + 58 10F 0 0.00086 0.00043 0.00043 0.00000 + 59 10F+1 0.00036 0.00017 0.00018 -0.00001 + 60 10F-1 0.00033 0.00017 0.00017 0.00000 + 61 10F+2 0.00001 0.00000 0.00000 0.00000 + 62 10F-2 0.00000 0.00000 0.00000 0.00000 + 63 10F+3 0.00004 0.00004 0.00000 0.00004 + 64 10F-3 0.00002 0.00001 0.00001 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.736614 0.103115 + 2 O 0.103115 8.057156 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.150773 -0.059066 + 2 O -0.059066 0.967358 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.160271 0.091707 + 2 O -0.160271 0.908293 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.160271 0.091707 + 2 O -0.160271 0.908293 + Electronic spatial extent (au): = 88.0472 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.7869 Tot= 0.7869 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.0289 YY= -18.1592 ZZ= -16.9620 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3545 YY= -0.7758 ZZ= 0.4214 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.8361 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.5553 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.8093 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.6532 YYYY= -18.0426 ZZZZ= -66.7743 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.7826 XXZZ= -13.9627 YYZZ= -15.6429 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.518827533427D+01 E-N=-1.362080147735D+03 KE= 5.342842952382D+02 + Symmetry A1 KE= 4.347760027505D+02 + Symmetry A2 KE= 3.346689512839D-36 + Symmetry B1 KE= 4.847122839250D+01 + Symmetry B2 KE= 5.103706409513D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.913174 137.135892 + 2 O -20.697981 29.211904 + 3 O -10.634123 21.794939 + 4 O -8.101145 20.609575 + 5 O -8.100290 20.670001 + 6 O -8.097523 20.662057 + 7 O -1.466362 2.801826 + 8 O -1.062706 3.292425 + 9 O -0.728985 2.241223 + 10 O -0.663403 2.541439 + 11 O -0.657035 2.216688 + 12 O -0.480356 2.607308 + 13 O -0.456168 2.713737 + 14 V 0.120684 2.126771 + 15 V 0.464033 1.339902 + 16 V 0.471039 1.336953 + 17 V 0.481000 2.122443 + 18 V 0.573402 2.432882 + 19 V 0.615007 1.380036 + 20 V 0.615188 1.385027 + 21 V 0.636303 1.778609 + 22 V 0.659292 1.809930 + 23 V 0.663309 1.442596 + 24 V 0.792380 1.544175 + 25 V 0.821505 1.612492 + 26 V 1.045207 2.827060 + 27 V 1.363230 2.733843 + 28 V 1.626125 2.279866 + 29 V 1.626386 2.280963 + 30 V 1.778995 2.703296 + 31 V 1.810834 2.705600 + 32 V 2.115039 3.856687 + 33 V 2.200926 4.115169 + 34 V 2.201050 4.115059 + 35 V 2.202567 4.122838 + 36 V 2.211247 4.125217 + 37 V 2.365969 3.177319 + 38 V 2.365970 3.177281 + 39 V 2.407269 3.309255 + 40 V 2.408493 3.272119 + 41 V 2.453380 5.873080 + 42 V 2.509869 8.100510 + 43 V 2.517419 8.085116 + 44 V 2.602907 4.640982 + 45 V 2.843947 4.267301 + 46 V 2.865685 4.255743 + 47 V 3.124435 7.316872 + 48 V 4.036458 9.348756 + 49 V 4.104577 9.349420 + 50 V 4.363618 12.328708 + 51 V 5.183989 10.009386 + 52 V 5.467848 6.428433 + 53 V 5.467980 6.428390 + 54 V 5.504286 6.499540 + 55 V 5.505972 6.523093 + 56 V 5.687595 6.920902 + 57 V 5.737135 6.920012 + 58 V 5.990697 9.170777 + 59 V 6.612727 9.307219 + 60 V 6.613908 9.306710 + 61 V 6.900948 9.493361 + 62 V 6.960633 9.493198 + 63 V 7.384870 10.527386 + 64 V 8.733406 26.634309 + Total kinetic energy from orbitals= 5.369980322814D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.556181 -0.316882 -0.239299 + 2 Atom 3.728938 -1.869292 -1.859646 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3169 -16.585 -5.918 -5.532 0.0000 1.0000 0.0000 + 1 Cl(35) Bbb -0.2393 -12.524 -4.469 -4.178 0.0000 0.0000 1.0000 + Bcc 0.5562 29.109 10.387 9.710 1.0000 0.0000 0.0000 + + Baa -1.8693 135.261 48.264 45.118 0.0000 1.0000 0.0000 + 2 O(17) Bbb -1.8596 134.563 48.015 44.885 0.0000 0.0000 1.0000 + Bcc 3.7289 -269.823 -96.280 -90.003 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 01:03:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1O1(2)\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59262773\\ + Version=ES64L-G09RevD.01\HF=-534.2964875\MP2=-534.687195\MP3=-534.7090 + 205\PUHF=-534.2964875\PMP2-0=-534.687195\MP4SDQ=-534.7142108\CCSD=-534 + .7170799\CCSD(T)=-534.7343303\RMSD=6.013e-09\PG=C*V [C*(O1Cl1)]\\@ + + + THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE + FEELS HURT ALL OVER -- A. KITAIGORODSKI + Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. + File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 01:03:45 2019. diff --git a/G09/Molecules/VTZ/ClO.xyz b/G09/Molecules/VTZ/ClO.xyz new file mode 100644 index 0000000..880a367 --- /dev/null +++ b/G09/Molecules/VTZ/ClO.xyz @@ -0,0 +1,5 @@ +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/G09/Molecules/VTZ/F2.inp b/G09/Molecules/VTZ/F2.inp new file mode 100644 index 0000000..89e0c2e --- /dev/null +++ b/G09/Molecules/VTZ/F2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/G09/Molecules/VTZ/F2.out b/G09/Molecules/VTZ/F2.out new file mode 100644 index 0000000..b9dc26d --- /dev/null +++ b/G09/Molecules/VTZ/F2.out @@ -0,0 +1,2818 @@ + Entering Gaussian System, Link 0=g09 + Input=F2.inp + Output=F2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192014.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192015. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 01:03:45 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + F 1 FF + Variables: + FF 1.38793 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 19 + AtmWgt= 18.9984033 18.9984033 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.6288670 + AtZNuc= 9.0000000 9.0000000 + Leave Link 101 at Wed Mar 27 01:03:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.387925 + --------------------------------------------------------------------- + Stoichiometry F2 + Framework group D*H[C*(F.F)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.693963 + 2 9 0 0.000000 0.000000 -0.693963 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676 + Leave Link 202 at Wed Mar 27 01:03:46 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 52 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773 + 0.2257000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773 + 0.3041000000D+00 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.311399203773 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.311399203773 + 0.9132000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.311399203773 + 0.2672000000D+00 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.311399203773 + 0.3107000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.311399203773 + 0.8550000000D+00 0.1000000000D+01 + Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.311399203773 + 0.1917000000D+01 0.1000000000D+01 + Atom F2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.311399203773 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.311399203773 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.311399203773 + 0.2257000000D+01 0.1000000000D+01 + Atom F2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.311399203773 + 0.3041000000D+00 0.1000000000D+01 + Atom F2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.311399203773 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.311399203773 + 0.9132000000D+00 0.1000000000D+01 + Atom F2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.311399203773 + 0.2672000000D+00 0.1000000000D+01 + Atom F2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.311399203773 + 0.3107000000D+01 0.1000000000D+01 + Atom F2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.311399203773 + 0.8550000000D+00 0.1000000000D+01 + Atom F2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.311399203773 + 0.1917000000D+01 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 8 symmetry adapted cartesian basis functions of B2G symmetry. + There are 8 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 16 symmetry adapted cartesian basis functions of B1U symmetry. + There are 8 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 7 symmetry adapted basis functions of B3U symmetry. + 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 30.8830445249 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 01:03:46 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 2.22D-02 NBF= 13 3 7 7 3 13 7 7 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 + Leave Link 302 at Wed Mar 27 01:03:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 01:03:47 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -198.711999346919 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU) + (PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Wed Mar 27 01:03:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3679175. + IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773 + LenX= 33078773 LenY= 33073432 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -198.720601225567 + DIIS: error= 8.55D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -198.720601225567 IErMin= 1 ErrMin= 8.55D-02 + ErrMax= 8.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-01 BMatP= 1.84D-01 + IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.762 Goal= None Shift= 0.000 + GapD= 0.762 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.80D-03 MaxDP=2.44D-02 OVMax= 3.66D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -198.753956779187 Delta-E= -0.033355553620 Rises=F Damp=F + DIIS: error= 7.64D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -198.753956779187 IErMin= 2 ErrMin= 7.64D-03 + ErrMax= 7.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 1.84D-01 + IDIUse=3 WtCom= 9.24D-01 WtEn= 7.64D-02 + Coeff-Com: -0.388D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.358D-01 0.104D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=2.59D-04 MaxDP=2.35D-03 DE=-3.34D-02 OVMax= 9.02D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -198.754805726795 Delta-E= -0.000848947608 Rises=F Damp=F + DIIS: error= 1.85D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -198.754805726795 IErMin= 3 ErrMin= 1.85D-03 + ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.91D-03 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.85D-02 + Coeff-Com: -0.169D-01 0.187D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.166D-01 0.184D+00 0.833D+00 + Gap= 0.772 Goal= None Shift= 0.000 + RMSDP=7.60D-05 MaxDP=1.02D-03 DE=-8.49D-04 OVMax= 1.59D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -198.754870939223 Delta-E= -0.000065212429 Rises=F Damp=F + DIIS: error= 6.28D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -198.754870939223 IErMin= 4 ErrMin= 6.28D-04 + ErrMax= 6.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-06 BMatP= 1.41D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03 + Coeff-Com: 0.420D-03-0.231D-01 0.163D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.418D-03-0.230D-01 0.162D-01 0.101D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=1.54D-05 MaxDP=2.00D-04 DE=-6.52D-05 OVMax= 6.56D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -198.754873359413 Delta-E= -0.000002420189 Rises=F Damp=F + DIIS: error= 7.96D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -198.754873359413 IErMin= 5 ErrMin= 7.96D-05 + ErrMax= 7.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 3.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.756D-03-0.107D-01-0.395D-01 0.125D+00 0.925D+00 + Coeff: 0.756D-03-0.107D-01-0.395D-01 0.125D+00 0.925D+00 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=3.64D-06 MaxDP=4.31D-05 DE=-2.42D-06 OVMax= 7.94D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -198.754873466217 Delta-E= -0.000000106804 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -198.754873466217 IErMin= 6 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.141D-03 0.240D-02 0.708D-02-0.324D-01-0.198D+00 0.122D+01 + Coeff: -0.141D-03 0.240D-02 0.708D-02-0.324D-01-0.198D+00 0.122D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=4.89D-07 MaxDP=4.64D-06 DE=-1.07D-07 OVMax= 1.43D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -198.754873467614 Delta-E= -0.000000001397 Rises=F Damp=F + DIIS: error= 7.58D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -198.754873467614 IErMin= 7 ErrMin= 7.58D-07 + ErrMax= 7.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 1.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-04-0.305D-03-0.692D-03 0.360D-02 0.285D-01-0.219D+00 + Coeff-Com: 0.119D+01 + Coeff: 0.156D-04-0.305D-03-0.692D-03 0.360D-02 0.285D-01-0.219D+00 + Coeff: 0.119D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=3.95D-08 MaxDP=4.61D-07 DE=-1.40D-09 OVMax= 1.30D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -198.754873467625 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 2.97D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -198.754873467625 IErMin= 8 ErrMin= 2.97D-08 + ErrMax= 2.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 1.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.140D-05 0.286D-04 0.602D-04-0.320D-03-0.282D-02 0.218D-01 + Coeff-Com: -0.143D+00 0.112D+01 + Coeff: -0.140D-05 0.286D-04 0.602D-04-0.320D-03-0.282D-02 0.218D-01 + Coeff: -0.143D+00 0.112D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=2.14D-09 MaxDP=1.76D-08 DE=-1.12D-11 OVMax= 6.51D-08 + + SCF Done: E(ROHF) = -198.754873468 A.U. after 8 cycles + NFock= 8 Conv=0.21D-08 -V/T= 2.0009 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.985758141439D+02 PE=-5.381987113620D+02 EE= 1.099849792256D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 01:03:49 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 2.12D-05 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 2.12D-05 + Range of M.O.s used for correlation: 3 60 + NBasis= 60 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 58 NOA= 7 NOB= 7 NVA= 51 NVB= 51 + Singles contribution to E2= -0.2439859888D-15 + Leave Link 801 at Wed Mar 27 01:03:50 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33267022 + LASXX= 78741 LTotXX= 78741 LenRXX= 163661 + LTotAB= 84920 MaxLAS= 579768 LenRXY= 0 + NonZer= 242402 LenScr= 720896 LnRSAI= 579768 + LnScr1= 1441792 LExtra= 0 Total= 2906117 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33267022 + LASXX= 78741 LTotXX= 78741 LenRXX= 144426 + LTotAB= 65685 MaxLAS= 579768 LenRXY= 0 + NonZer= 223167 LenScr= 720896 LnRSAI= 579768 + LnScr1= 1441792 LExtra= 0 Total= 2886882 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1288296502D-01 E2= -0.6560700868D-01 + alpha-beta T2 = 0.7955748132D-01 E2= -0.3884916146D+00 + beta-beta T2 = 0.1288296502D-01 E2= -0.6560700868D-01 + ANorm= 0.1051343622D+01 + E2 = -0.5197056320D+00 EUMP2 = -0.19927457909959D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19875487347D+03 E(PMP2)= -0.19927457910D+03 + Leave Link 804 at Wed Mar 27 01:03:51 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3623783. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.90922646D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.1185158D-02 conv= 1.00D-05. + RLE energy= -0.5093635508 + E3= 0.14598014D-02 EROMP3= -0.19927311930D+03 + E4(SDQ)= -0.68275353D-02 ROMP4(SDQ)= -0.19927994683D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.50915357 E(Corr)= -199.26402703 + NORM(A)= 0.10480390D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2371809D-01 conv= 1.00D-05. + RLE energy= -0.5088752502 + DE(Corr)= -0.50777731 E(CORR)= -199.26265078 Delta= 1.38D-03 + NORM(A)= 0.10479278D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.0064610D-01 conv= 1.00D-05. + RLE energy= -0.5155015788 + DE(Corr)= -0.51209620 E(CORR)= -199.26696967 Delta=-4.32D-03 + NORM(A)= 0.10504195D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2436345D-01 conv= 1.00D-05. + RLE energy= -0.5239857414 + DE(Corr)= -0.51486819 E(CORR)= -199.26974166 Delta=-2.77D-03 + NORM(A)= 0.10568975D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.2952281D-02 conv= 1.00D-05. + RLE energy= -0.5231230434 + DE(Corr)= -0.52443677 E(CORR)= -199.27931024 Delta=-9.57D-03 + NORM(A)= 0.10561633D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0735317D-02 conv= 1.00D-05. + RLE energy= -0.5234008586 + DE(Corr)= -0.52301702 E(CORR)= -199.27789048 Delta= 1.42D-03 + NORM(A)= 0.10564799D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3925911D-03 conv= 1.00D-05. + RLE energy= -0.5233981510 + DE(Corr)= -0.52340160 E(CORR)= -199.27827507 Delta=-3.85D-04 + NORM(A)= 0.10564898D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.5621285D-04 conv= 1.00D-05. + RLE energy= -0.5234040202 + DE(Corr)= -0.52340401 E(CORR)= -199.27827747 Delta=-2.40D-06 + NORM(A)= 0.10564885D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7256764D-04 conv= 1.00D-05. + RLE energy= -0.5234012456 + DE(Corr)= -0.52340038 E(CORR)= -199.27827385 Delta= 3.63D-06 + NORM(A)= 0.10564883D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.5164713D-05 conv= 1.00D-05. + RLE energy= -0.5234023468 + DE(Corr)= -0.52340131 E(CORR)= -199.27827477 Delta=-9.25D-07 + NORM(A)= 0.10564890D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1476442D-05 conv= 1.00D-05. + RLE energy= -0.5234020093 + DE(Corr)= -0.52340176 E(CORR)= -199.27827522 Delta=-4.49D-07 + NORM(A)= 0.10564892D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9350261D-06 conv= 1.00D-05. + RLE energy= -0.5234020251 + DE(Corr)= -0.52340202 E(CORR)= -199.27827548 Delta=-2.60D-07 + NORM(A)= 0.10564892D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1784850D-06 conv= 1.00D-05. + RLE energy= -0.5234019675 + DE(Corr)= -0.52340198 E(CORR)= -199.27827544 Delta= 4.08D-08 + NORM(A)= 0.10564892D+01 + CI/CC converged in 13 iterations to DelEn= 4.08D-08 Conv= 1.00D-07 ErrA1= 1.18D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 10 10 -0.157618D+00 + Largest amplitude= 1.58D-01 + Time for triples= 180.72 seconds. + T4(CCSD)= -0.18048876D-01 + T5(CCSD)= 0.66407242D-03 + CCSD(T)= -0.19929566025D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 02:04:16 2019, MaxMem= 33554432 cpu: 192.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) + (PIG) + Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU) + (PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -26.42637 -26.42612 -1.77654 -1.49058 -0.81423 + Alpha occ. eigenvalues -- -0.81423 -0.75882 -0.65979 -0.65979 + Alpha virt. eigenvalues -- 0.11338 0.83513 0.87004 0.87004 0.97703 + Alpha virt. eigenvalues -- 0.99955 0.99955 1.16854 1.74633 1.88239 + Alpha virt. eigenvalues -- 1.88239 2.08093 2.08093 2.33062 2.33062 + Alpha virt. eigenvalues -- 2.41636 2.84731 2.84731 3.31296 4.80126 + Alpha virt. eigenvalues -- 4.89887 4.89887 5.08732 5.08732 5.79249 + Alpha virt. eigenvalues -- 6.86310 6.86310 6.89252 7.12719 7.12719 + Alpha virt. eigenvalues -- 7.31388 7.31388 7.34717 7.34717 7.45375 + Alpha virt. eigenvalues -- 7.45375 7.84365 7.84365 8.19729 8.70389 + Alpha virt. eigenvalues -- 8.70389 8.71233 8.71233 8.86238 8.86238 + Alpha virt. eigenvalues -- 8.99105 9.38859 9.38859 10.01689 10.21523 + Alpha virt. eigenvalues -- 10.95013 + Molecular Orbital Coefficients: + 1 2 3 4 5 + 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0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 7PX 0.22644 + 42 7PY 0.00000 0.22644 + 43 7PZ 0.00000 0.00000 0.08014 + 44 8D 0 0.00000 0.00000 0.00000 0.00010 + 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.00000 0.00000 0.00000 0.00022 0.00000 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00004 + 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 8D-1 0.00002 + 47 8D+2 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 + 49 9D 0 0.00000 0.00000 0.00000 0.00201 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00047 + 51 9D-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 9D-1 0.00047 + 52 9D+2 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00008 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00005 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 10F-1 0.00005 + 57 10F+2 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.96376 0.98188 0.98188 0.00000 + 2 2S 1.09474 0.54737 0.54737 0.00000 + 3 3S 0.27639 0.13820 0.13820 0.00000 + 4 4S 0.63245 0.31622 0.31622 0.00000 + 5 5PX 0.60871 0.30435 0.30435 0.00000 + 6 5PY 0.60871 0.30435 0.30435 0.00000 + 7 5PZ 0.26884 0.13442 0.13442 0.00000 + 8 6PX 0.92350 0.46175 0.46175 0.00000 + 9 6PY 0.92350 0.46175 0.46175 0.00000 + 10 6PZ 0.51523 0.25762 0.25762 0.00000 + 11 7PX 0.46381 0.23191 0.23191 0.00000 + 12 7PY 0.46381 0.23191 0.23191 0.00000 + 13 7PZ 0.23445 0.11723 0.11723 0.00000 + 14 8D 0 0.00069 0.00034 0.00034 0.00000 + 15 8D+1 0.00012 0.00006 0.00006 0.00000 + 16 8D-1 0.00012 0.00006 0.00006 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01275 0.00638 0.00638 0.00000 + 20 9D+1 0.00363 0.00182 0.00182 0.00000 + 21 9D-1 0.00363 0.00182 0.00182 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00069 0.00035 0.00035 0.00000 + 25 10F+1 0.00023 0.00012 0.00012 0.00000 + 26 10F-1 0.00023 0.00012 0.00012 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 F 1S 1.96376 0.98188 0.98188 0.00000 + 32 2S 1.09474 0.54737 0.54737 0.00000 + 33 3S 0.27639 0.13820 0.13820 0.00000 + 34 4S 0.63245 0.31622 0.31622 0.00000 + 35 5PX 0.60871 0.30435 0.30435 0.00000 + 36 5PY 0.60871 0.30435 0.30435 0.00000 + 37 5PZ 0.26884 0.13442 0.13442 0.00000 + 38 6PX 0.92350 0.46175 0.46175 0.00000 + 39 6PY 0.92350 0.46175 0.46175 0.00000 + 40 6PZ 0.51523 0.25762 0.25762 0.00000 + 41 7PX 0.46381 0.23191 0.23191 0.00000 + 42 7PY 0.46381 0.23191 0.23191 0.00000 + 43 7PZ 0.23445 0.11723 0.11723 0.00000 + 44 8D 0 0.00069 0.00034 0.00034 0.00000 + 45 8D+1 0.00012 0.00006 0.00006 0.00000 + 46 8D-1 0.00012 0.00006 0.00006 0.00000 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.01275 0.00638 0.00638 0.00000 + 50 9D+1 0.00363 0.00182 0.00182 0.00000 + 51 9D-1 0.00363 0.00182 0.00182 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00069 0.00035 0.00035 0.00000 + 55 10F+1 0.00023 0.00012 0.00012 0.00000 + 56 10F-1 0.00023 0.00012 0.00012 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 8.962613 0.037387 + 2 F 0.037387 8.962613 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Electronic spatial extent (au): = 51.4420 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.4045 YY= -9.4045 ZZ= -8.7456 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2196 YY= -0.2196 ZZ= 0.4392 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.2678 YYYY= -5.2678 ZZZZ= -28.2957 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.7559 XXZZ= -6.2923 YYZZ= -6.2923 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.088304452486D+01 E-N=-5.381987115505D+02 KE= 1.985758141439D+02 + Symmetry AG KE= 8.807559959117D+01 + Symmetry B1G KE= 1.714599318062D-34 + Symmetry B2G KE= 7.381718468606D+00 + Symmetry B3G KE= 7.381718468606D+00 + Symmetry AU KE= 2.909475590484D-34 + Symmetry B1U KE= 8.335061230451D+01 + Symmetry B2U KE= 6.193082655515D+00 + Symmetry B3U KE= 6.193082655515D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -26.426369 37.258170 + 2 (SGU)--O -26.426122 37.254267 + 3 (SGG)--O -1.776536 3.667246 + 4 (SGU)--O -1.490576 4.421040 + 5 (PIU)--O -0.814227 3.096541 + 6 (PIU)--O -0.814227 3.096541 + 7 (SGG)--O -0.758824 3.112384 + 8 (PIG)--O -0.659795 3.690859 + 9 (PIG)--O -0.659795 3.690859 + 10 (SGU)--V 0.113380 4.014990 + 11 (SGU)--V 0.835128 2.497532 + 12 (PIU)--V 0.870038 2.381023 + 13 (PIU)--V 0.870038 2.381023 + 14 (SGG)--V 0.977035 2.243340 + 15 (PIG)--V 0.999554 2.173113 + 16 (PIG)--V 0.999554 2.173113 + 17 (SGG)--V 1.168538 3.041635 + 18 (SGU)--V 1.746327 3.588098 + 19 (PIU)--V 1.882391 2.752784 + 20 (PIU)--V 1.882391 2.752784 + 21 (DLTG)--V 2.080932 2.841234 + 22 (DLTG)--V 2.080932 2.841234 + 23 (DLTU)--V 2.330622 3.127724 + 24 (DLTU)--V 2.330622 3.127724 + 25 (SGG)--V 2.416360 4.235912 + 26 (PIG)--V 2.847312 3.737997 + 27 (PIG)--V 2.847312 3.737997 + 28 (SGU)--V 3.312956 5.130360 + 29 (SGG)--V 4.801257 11.772817 + 30 (PIU)--V 4.898874 11.781488 + 31 (PIU)--V 4.898874 11.781488 + 32 (PIG)--V 5.087322 11.993042 + 33 (PIG)--V 5.087322 11.993042 + 34 (SGU)--V 5.792493 11.589093 + 35 (PIU)--V 6.863098 8.276746 + 36 (PIU)--V 6.863098 8.276746 + 37 (SGG)--V 6.892516 8.786946 + 38 (DLTG)--V 7.127186 8.465092 + 39 (DLTG)--V 7.127186 8.465092 + 40 (PHIU)--V 7.313885 8.609218 + 41 (PHIU)--V 7.313885 8.609218 + 42 (PHIG)--V 7.347174 8.643829 + 43 (PHIG)--V 7.347174 8.643829 + 44 (DLTU)--V 7.453754 8.831479 + 45 (DLTU)--V 7.453754 8.831479 + 46 (PIG)--V 7.843652 9.691457 + 47 (PIG)--V 7.843652 9.691457 + 48 (SGU)--V 8.197287 11.656190 + 49 (DLTG)--V 8.703890 12.367745 + 50 (DLTG)--V 8.703890 12.367745 + 51 (PIU)--V 8.712329 12.414991 + 52 (PIU)--V 8.712329 12.414991 + 53 (DLTU)--V 8.862384 12.482758 + 54 (DLTU)--V 8.862384 12.482758 + 55 (SGG)--V 8.991046 19.124446 + 56 (PIG)--V 9.388585 12.672221 + 57 (PIG)--V 9.388585 12.672221 + 58 (SGG)--V 10.016885 25.038126 + 59 (SGU)--V 10.215233 14.801910 + 60 (SGU)--V 10.950129 32.540580 + Total kinetic energy from orbitals= 1.985758141439D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 02:04:16 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\F2\LOOS\27-Mar-2019\0\\#p + ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\\Version + =ES64L-G09RevD.01\State=1-SGG\HF=-198.7548735\MP2=-199.2745791\MP3=-19 + 9.2731193\PUHF=-198.7548735\PMP2-0=-199.2745791\MP4SDQ=-199.2799468\CC + SD=-199.2782754\CCSD(T)=-199.2956602\RMSD=2.138e-09\PG=D*H [C*(F1.F1)] + \\@ + + + DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, + AND FINDING OUT IT'S THE TITANIC. + Job cpu time: 0 days 0 hours 3 minutes 14.7 seconds. + File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 02:04:17 2019. diff --git a/G09/Molecules/VTZ/F2.xyz b/G09/Molecules/VTZ/F2.xyz new file mode 100644 index 0000000..987043f --- /dev/null +++ b/G09/Molecules/VTZ/F2.xyz @@ -0,0 +1,5 @@ +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/G09/Molecules/VTZ/H2CO.inp b/G09/Molecules/VTZ/H2CO.inp new file mode 100644 index 0000000..832a5cc --- /dev/null +++ b/G09/Molecules/VTZ/H2CO.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/G09/Molecules/VTZ/H2CO.out b/G09/Molecules/VTZ/H2CO.out new file mode 100644 index 0000000..b7bcea1 --- /dev/null +++ b/G09/Molecules/VTZ/H2CO.out @@ -0,0 +1,5158 @@ + Entering Gaussian System, Link 0=g09 + Input=H2CO.inp + Output=H2CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192316.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192317. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 02:04:17 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + H 2 RH 1 THETA + H 2 RH 1 THETA 3 180. 0 + Variables: + RCO 1.19996 + THETA 122.47953 + RH 1.11087 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 12 1 1 + AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 02:04:17 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.199960 + 3 1 0 0.937109 0.000000 1.796494 + 4 1 0 -0.937109 0.000000 1.796494 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 C 1.199960 0.000000 + 3 H 2.026219 1.110868 0.000000 + 4 H 2.026219 1.110868 1.874219 0.000000 + Stoichiometry CH2O + Framework group C2V[C2(CO),SGV(H2)] + Deg. of freedom 3 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.674547 + 2 6 0 0.000000 0.000000 -0.525413 + 3 1 0 0.000000 0.937109 -1.121947 + 4 1 0 0.000000 -0.937109 -1.121947 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908 + Leave Link 202 at Wed Mar 27 02:04:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 68 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.274708188799 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.274708188799 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.274708188799 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.274708188799 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.274708188799 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.274708188799 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.274708188799 + 0.1428000000D+01 0.1000000000D+01 + Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -0.992886712345 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -0.992886712345 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -0.992886712345 + 0.9059000000D+00 0.1000000000D+01 + Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -0.992886712345 + 0.1285000000D+00 0.1000000000D+01 + Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -0.992886712345 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -0.992886712345 + 0.3827000000D+00 0.1000000000D+01 + Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -0.992886712345 + 0.1209000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -0.992886712345 + 0.1097000000D+01 0.1000000000D+01 + Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -0.992886712345 + 0.3180000000D+00 0.1000000000D+01 + Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -0.992886712345 + 0.7610000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 1.770880095692 -2.120172618162 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 1.770880095692 -2.120172618162 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 1.770880095692 -2.120172618162 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 1.770880095692 -2.120172618162 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 1.770880095692 -2.120172618162 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 1.770880095692 -2.120172618162 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 27 S 3 bf 75 - 75 0.000000000000 -1.770880095692 -2.120172618162 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.770880095692 -2.120172618162 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.770880095692 -2.120172618162 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.770880095692 -2.120172618162 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.770880095692 -2.120172618162 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 32 D 1 bf 84 - 88 0.000000000000 -1.770880095692 -2.120172618162 + 0.1057000000D+01 0.1000000000D+01 + There are 43 symmetry adapted cartesian basis functions of A1 symmetry. + There are 10 symmetry adapted cartesian basis functions of A2 symmetry. + There are 20 symmetry adapted cartesian basis functions of B1 symmetry. + There are 27 symmetry adapted cartesian basis functions of B2 symmetry. + There are 36 symmetry adapted basis functions of A1 symmetry. + There are 10 symmetry adapted basis functions of A2 symmetry. + There are 18 symmetry adapted basis functions of B1 symmetry. + There are 24 symmetry adapted basis functions of B2 symmetry. + 88 basis functions, 138 primitive gaussians, 100 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 31.3451521897 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 02:04:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 88 RedAO= T EigKep= 3.05D-03 NBF= 36 10 18 24 + NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 18 24 + Leave Link 302 at Wed Mar 27 02:04:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 02:04:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.994160553289 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) + (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) + (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) + (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) + (A1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (B1) (A1) + (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) + (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Wed Mar 27 02:04:19 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9709158. + IVT= 50074 IEndB= 50074 NGot= 33554432 MDV= 29563371 + LenX= 29563371 LenY= 29552930 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.835662672608 + DIIS: error= 4.82D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.835662672608 IErMin= 1 ErrMin= 4.82D-02 + ErrMax= 4.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-01 BMatP= 1.99D-01 + IDIUse=3 WtCom= 5.18D-01 WtEn= 4.82D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.513 Goal= None Shift= 0.000 + GapD= 0.513 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.73D-03 MaxDP=3.97D-02 OVMax= 1.12D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -113.892453761433 Delta-E= -0.056791088825 Rises=F Damp=F + DIIS: error= 2.31D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.892453761433 IErMin= 2 ErrMin= 2.31D-02 + ErrMax= 2.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.99D-01 + IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01 + Coeff-Com: 0.205D+00 0.795D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.157D+00 0.843D+00 + Gap= 0.590 Goal= None Shift= 0.000 + RMSDP=1.51D-03 MaxDP=2.28D-02 DE=-5.68D-02 OVMax= 6.40D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.907010420320 Delta-E= -0.014556658888 Rises=F Damp=F + DIIS: error= 1.12D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.907010420320 IErMin= 3 ErrMin= 1.12D-02 + ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-03 BMatP= 3.04D-02 + IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 + Coeff-Com: -0.247D-01 0.314D+00 0.711D+00 + Coeff-En: 0.000D+00 0.858D-01 0.914D+00 + Coeff: -0.220D-01 0.288D+00 0.734D+00 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=4.15D-04 MaxDP=8.51D-03 DE=-1.46D-02 OVMax= 2.88D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.911662728408 Delta-E= -0.004652308088 Rises=F Damp=F + DIIS: error= 2.04D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.911662728408 IErMin= 4 ErrMin= 2.04D-03 + ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 7.48D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 + Coeff-Com: -0.918D-02 0.403D-01 0.187D+00 0.782D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.899D-02 0.395D-01 0.183D+00 0.786D+00 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=8.11D-05 MaxDP=1.31D-03 DE=-4.65D-03 OVMax= 3.51D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -113.911784983642 Delta-E= -0.000122255234 Rises=F Damp=F + DIIS: error= 4.88D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.911784983642 IErMin= 5 ErrMin= 4.88D-04 + ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 1.52D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 + Coeff-Com: 0.274D-02-0.257D-01-0.763D-01-0.136D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.273D-02-0.256D-01-0.759D-01-0.135D+00 0.123D+01 + Gap= 0.560 Goal= None Shift= 0.000 + RMSDP=4.20D-05 MaxDP=7.21D-04 DE=-1.22D-04 OVMax= 1.80D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -113.911795349744 Delta-E= -0.000010366101 Rises=F Damp=F + DIIS: error= 1.09D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.911795349744 IErMin= 6 ErrMin= 1.09D-04 + ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-07 BMatP= 4.29D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 + Coeff-Com: -0.306D-03 0.431D-02 0.149D-01-0.159D-01-0.340D+00 0.134D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.306D-03 0.431D-02 0.149D-01-0.159D-01-0.339D+00 0.134D+01 + Gap= 0.560 Goal= None Shift= 0.000 + RMSDP=1.45D-05 MaxDP=2.50D-04 DE=-1.04D-05 OVMax= 7.20D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -113.911796792426 Delta-E= -0.000001442682 Rises=F Damp=F + DIIS: error= 4.20D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.911796792426 IErMin= 7 ErrMin= 4.20D-05 + ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-08 BMatP= 5.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.163D-03 0.106D-02 0.256D-02 0.873D-02 0.419D-01-0.648D+00 + Coeff-Com: 0.159D+01 + Coeff: -0.163D-03 0.106D-02 0.256D-02 0.873D-02 0.419D-01-0.648D+00 + Coeff: 0.159D+01 + Gap= 0.560 Goal= None Shift= 0.000 + RMSDP=6.00D-06 MaxDP=8.98D-05 DE=-1.44D-06 OVMax= 3.81D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -113.911797001366 Delta-E= -0.000000208940 Rises=F Damp=F + DIIS: error= 8.41D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.911797001366 IErMin= 8 ErrMin= 8.41D-06 + ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 6.64D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.703D-04-0.657D-03-0.176D-02-0.384D-02 0.127D-01 0.134D+00 + Coeff-Com: -0.531D+00 0.139D+01 + Coeff: 0.703D-04-0.657D-03-0.176D-02-0.384D-02 0.127D-01 0.134D+00 + Coeff: -0.531D+00 0.139D+01 + Gap= 0.560 Goal= None Shift= 0.000 + RMSDP=8.50D-07 MaxDP=1.12D-05 DE=-2.09D-07 OVMax= 5.23D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -113.911797006397 Delta-E= -0.000000005031 Rises=F Damp=F + DIIS: error= 1.44D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.911797006397 IErMin= 9 ErrMin= 1.44D-06 + ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 2.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.929D-05 0.106D-03 0.373D-03 0.536D-03-0.562D-02-0.507D-02 + Coeff-Com: 0.668D-01-0.357D+00 0.130D+01 + Coeff: -0.929D-05 0.106D-03 0.373D-03 0.536D-03-0.562D-02-0.507D-02 + Coeff: 0.668D-01-0.357D+00 0.130D+01 + Gap= 0.560 Goal= None Shift= 0.000 + RMSDP=9.43D-08 MaxDP=2.31D-06 DE=-5.03D-09 OVMax= 6.51D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -113.911797006515 Delta-E= -0.000000000118 Rises=F Damp=F + DIIS: error= 1.97D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.911797006515 IErMin=10 ErrMin= 1.97D-07 + ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 6.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D-07-0.393D-05-0.351D-04-0.211D-05 0.802D-03-0.145D-02 + Coeff-Com: -0.219D-02 0.464D-01-0.297D+00 0.125D+01 + Coeff: 0.170D-07-0.393D-05-0.351D-04-0.211D-05 0.802D-03-0.145D-02 + Coeff: -0.219D-02 0.464D-01-0.297D+00 0.125D+01 + Gap= 0.560 Goal= None Shift= 0.000 + RMSDP=3.73D-08 MaxDP=7.47D-07 DE=-1.18D-10 OVMax= 9.78D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -113.911797006517 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.06D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -113.911797006517 IErMin=11 ErrMin= 3.06D-08 + ErrMax= 3.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-14 BMatP= 1.44D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D-06-0.125D-05-0.423D-06-0.115D-04-0.201D-04 0.418D-03 + Coeff-Com: -0.148D-02 0.245D-02 0.420D-02-0.155D+00 0.115D+01 + Coeff: 0.116D-06-0.125D-05-0.423D-06-0.115D-04-0.201D-04 0.418D-03 + Coeff: -0.148D-02 0.245D-02 0.420D-02-0.155D+00 0.115D+01 + Gap= 0.560 Goal= None Shift= 0.000 + RMSDP=3.92D-09 MaxDP=5.58D-08 DE=-1.85D-12 OVMax= 1.20D-07 + + SCF Done: E(ROHF) = -113.911797007 A.U. after 11 cycles + NFock= 11 Conv=0.39D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.137257771394D+02 PE=-3.312148226142D+02 EE= 7.223209627860D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 02:04:22 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.01D-04 + Largest core mixing into a valence orbital is 2.80D-05 + Largest valence mixing into a core orbital is 2.01D-04 + Largest core mixing into a valence orbital is 2.80D-05 + Range of M.O.s used for correlation: 3 88 + NBasis= 88 NAE= 8 NBE= 8 NFC= 2 NFV= 0 + NROrb= 86 NOA= 6 NOB= 6 NVA= 80 NVB= 80 + Singles contribution to E2= -0.9153574300D-15 + Leave Link 801 at Wed Mar 27 02:04:23 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 6 LenV= 33161233 + LASXX= 462403 LTotXX= 462403 LenRXX= 947067 + LTotAB= 484664 MaxLAS= 2056260 LenRXY= 0 + NonZer= 1409470 LenScr= 2621440 LnRSAI= 2056260 + LnScr1= 3604480 LExtra= 0 Total= 9229247 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 6 LenV= 33161233 + LASXX= 462403 LTotXX= 462403 LenRXX= 880666 + LTotAB= 418263 MaxLAS= 2056260 LenRXY= 0 + NonZer= 1343069 LenScr= 2621440 LnRSAI= 2056260 + LnScr1= 3604480 LExtra= 0 Total= 9162846 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1336743369D-01 E2= -0.4731858482D-01 + alpha-beta T2 = 0.8304173368D-01 E2= -0.3004955273D+00 + beta-beta T2 = 0.1336743369D-01 E2= -0.4731858482D-01 + ANorm= 0.1053459350D+01 + E2 = -0.3951326969D+00 EUMP2 = -0.11430692970346D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11391179701D+03 E(PMP2)= -0.11430692970D+03 + Leave Link 804 at Wed Mar 27 02:04:27 2019, MaxMem= 33554432 cpu: 2.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9646782. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= 0.13188939D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.7888712D-02 conv= 1.00D-05. + RLE energy= -0.3869552829 + E3= -0.48387141D-02 EROMP3= -0.11431176842D+03 + E4(SDQ)= -0.68153216D-02 ROMP4(SDQ)= -0.11431858374D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38678247 E(Corr)= -114.29857948 + NORM(A)= 0.10505441D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 4.0903695D-01 conv= 1.00D-05. + RLE energy= -0.3880611726 + DE(Corr)= -0.39128776 E(CORR)= -114.30308477 Delta=-4.51D-03 + NORM(A)= 0.10509061D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.1832152D-01 conv= 1.00D-05. + RLE energy= -0.3950101825 + DE(Corr)= -0.39428756 E(CORR)= -114.30608456 Delta=-3.00D-03 + NORM(A)= 0.10540044D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.2857479D-01 conv= 1.00D-05. + RLE energy= -0.4064675654 + DE(Corr)= -0.39732161 E(CORR)= -114.30911861 Delta=-3.03D-03 + NORM(A)= 0.10631579D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.8964721D-02 conv= 1.00D-05. + RLE energy= -0.4043089751 + DE(Corr)= -0.40637621 E(CORR)= -114.31817321 Delta=-9.05D-03 + NORM(A)= 0.10613985D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.4330828D-02 conv= 1.00D-05. + RLE energy= -0.4053755308 + DE(Corr)= -0.40451682 E(CORR)= -114.31631382 Delta= 1.86D-03 + NORM(A)= 0.10625319D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.5314209D-03 conv= 1.00D-05. + RLE energy= -0.4053626108 + DE(Corr)= -0.40536798 E(CORR)= -114.31716498 Delta=-8.51D-04 + NORM(A)= 0.10625507D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 6.8752264D-04 conv= 1.00D-05. + RLE energy= -0.4053663272 + DE(Corr)= -0.40536968 E(CORR)= -114.31716669 Delta=-1.71D-06 + NORM(A)= 0.10625497D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.3853632D-04 conv= 1.00D-05. + RLE energy= -0.4053652050 + DE(Corr)= -0.40536361 E(CORR)= -114.31716062 Delta= 6.07D-06 + NORM(A)= 0.10625502D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 8.0679571D-05 conv= 1.00D-05. + RLE energy= -0.4053649444 + DE(Corr)= -0.40536474 E(CORR)= -114.31716174 Delta=-1.12D-06 + NORM(A)= 0.10625506D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.9527855D-05 conv= 1.00D-05. + RLE energy= -0.4053650688 + DE(Corr)= -0.40536488 E(CORR)= -114.31716188 Delta=-1.41D-07 + NORM(A)= 0.10625507D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 8.8155023D-06 conv= 1.00D-05. + RLE energy= -0.4053651132 + DE(Corr)= -0.40536507 E(CORR)= -114.31716207 Delta=-1.90D-07 + NORM(A)= 0.10625508D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 4.3624174D-06 conv= 1.00D-05. + RLE energy= -0.4053650994 + DE(Corr)= -0.40536509 E(CORR)= -114.31716210 Delta=-2.30D-08 + NORM(A)= 0.10625509D+01 + CI/CC converged in 13 iterations to DelEn=-2.30D-08 Conv= 1.00D-07 ErrA1= 4.36D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 9 9 -0.107808D+00 + Largest amplitude= 1.08D-01 + Time for triples= 111.20 seconds. + T4(CCSD)= -0.17549447D-01 + T5(CCSD)= 0.10373951D-02 + CCSD(T)= -0.11433367415D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 02:24:14 2019, MaxMem= 33554432 cpu: 127.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) + (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) + (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) + (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) + (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) + (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (B1) (B2) + (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (A1) + (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.57535 -11.34079 -1.40839 -0.86643 -0.69066 + Alpha occ. eigenvalues -- -0.65283 -0.53805 -0.43992 + Alpha virt. eigenvalues -- 0.12037 0.14673 0.20718 0.26896 0.44002 + Alpha virt. eigenvalues -- 0.44392 0.45680 0.58709 0.61775 0.68437 + Alpha virt. eigenvalues -- 0.70541 0.74441 0.86487 0.89366 0.94379 + Alpha virt. eigenvalues -- 1.01856 1.07030 1.17451 1.20129 1.22132 + Alpha virt. eigenvalues -- 1.33512 1.34046 1.46715 1.64489 1.78421 + Alpha virt. eigenvalues -- 1.95001 2.00985 2.17428 2.30533 2.31098 + Alpha virt. eigenvalues -- 2.34516 2.49298 2.63317 2.84666 2.87574 + Alpha virt. eigenvalues -- 2.93064 3.01524 3.11700 3.17060 3.21416 + Alpha virt. eigenvalues -- 3.27098 3.42556 3.46245 3.50556 3.60247 + Alpha virt. eigenvalues -- 3.60905 3.62476 3.69586 3.90026 4.02097 + Alpha virt. eigenvalues -- 4.13420 4.17189 4.19996 4.24581 4.42872 + Alpha virt. eigenvalues -- 4.51735 4.76767 4.76832 4.89550 5.01957 + Alpha virt. eigenvalues -- 5.04211 5.04629 5.34635 5.39878 5.59650 + Alpha virt. eigenvalues -- 5.66385 5.66941 6.05662 6.12804 6.28580 + Alpha virt. eigenvalues -- 6.63171 6.63282 6.85807 6.89109 7.28940 + Alpha virt. eigenvalues -- 7.40767 7.52362 7.53081 10.99770 13.50511 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -20.57535 -11.34079 -1.40839 -0.86643 -0.69066 + 1 1 O 1S 0.97674 -0.00049 -0.18811 0.08251 0.00000 + 2 2S -0.00916 -0.00022 0.45110 -0.21205 0.00000 + 3 3S 0.04352 0.00023 0.12138 -0.06130 0.00000 + 4 4S 0.00193 -0.00023 0.22633 -0.19262 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.19468 + 7 5PZ -0.00194 -0.00040 -0.07761 -0.08598 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.24832 + 10 6PZ 0.00215 0.00034 -0.09840 -0.10025 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.14542 + 13 7PZ -0.00003 -0.00019 -0.01382 -0.05484 0.00000 + 14 8D 0 0.00017 -0.00002 0.00828 0.00292 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00785 + 17 8D+2 -0.00012 0.00003 -0.00031 0.00008 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00068 -0.00027 0.01762 0.00464 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01878 + 22 9D+2 -0.00016 -0.00005 0.00028 0.00226 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00011 -0.00002 -0.00487 -0.00074 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00500 + 27 10F+2 -0.00001 0.00004 -0.00041 -0.00032 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00116 + 31 2 C 1S 0.00007 0.97883 -0.10463 -0.15097 0.00000 + 32 2S 0.00100 -0.00761 0.23558 0.38379 0.00000 + 33 3S 0.00011 0.04087 0.05210 0.08823 0.00000 + 34 4S -0.00103 0.00309 0.06248 0.15204 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 0.21933 + 37 5PZ 0.00023 0.00013 0.10254 -0.09763 0.00000 + 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6PY 0.00000 0.00000 0.00000 0.00000 0.27194 + 40 6PZ 0.00258 0.00096 0.07836 -0.11578 0.00000 + 41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 7PY 0.00000 0.00000 0.00000 0.00000 0.08236 + 43 7PZ -0.00030 -0.00035 0.00441 -0.05089 0.00000 + 44 8D 0 0.00048 0.00070 0.01974 -0.00114 0.00000 + 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00153 + 47 8D+2 0.00001 -0.00047 -0.00273 -0.01179 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.00115 0.00032 0.01789 -0.00281 0.00000 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00612 + 52 9D+2 0.00063 0.00006 -0.00737 -0.01043 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00007 0.00073 0.00941 0.00373 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00761 + 57 10F+2 -0.00013 0.00046 0.00562 0.00459 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00038 + 61 3 H 1S 0.00008 0.00008 0.01406 0.10433 0.10497 + 62 2S 0.00091 0.00046 -0.00867 0.14249 0.15815 + 63 3S 0.00002 -0.00064 -0.00390 0.01976 0.05132 + 64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 4PY -0.00008 0.00024 0.00054 -0.00982 -0.00706 + 66 4PZ 0.00001 -0.00019 0.00034 0.00449 0.00794 + 67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 5PY -0.00012 -0.00012 0.01004 -0.01063 -0.00756 + 69 5PZ 0.00041 0.00013 -0.00473 0.00445 0.00625 + 70 6D 0 -0.00004 0.00005 0.00081 -0.00060 0.00101 + 71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 6D-1 -0.00003 0.00024 0.00123 -0.00170 -0.00370 + 73 6D+2 0.00002 0.00009 0.00137 -0.00165 -0.00108 + 74 6D-2 0.00000 0.00000 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0.00558 0.00279 0.00279 0.00000 + 80 4PZ 0.00243 0.00122 0.00122 0.00000 + 81 5PX 0.00329 0.00165 0.00165 0.00000 + 82 5PY 0.00629 0.00315 0.00315 0.00000 + 83 5PZ 0.00086 0.00043 0.00043 0.00000 + 84 6D 0 0.00052 0.00026 0.00026 0.00000 + 85 6D+1 0.00012 0.00006 0.00006 0.00000 + 86 6D-1 0.00081 0.00040 0.00040 0.00000 + 87 6D+2 0.00048 0.00024 0.00024 0.00000 + 88 6D-2 0.00020 0.00010 0.00010 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 O 7.783485 0.678093 -0.070446 -0.070446 + 2 C 0.678093 4.339133 0.385350 0.385350 + 3 H -0.070446 0.385350 0.731427 -0.100637 + 4 H -0.070446 0.385350 -0.100637 0.731427 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 O 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.320685 0.000000 + 2 C 0.212074 0.000000 + 3 H 0.054306 0.000000 + 4 H 0.054306 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.320685 0.000000 + 2 C 0.320685 0.000000 + Electronic spatial extent (au): = 60.2391 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.7548 Tot= 2.7548 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.6538 YY= -11.4409 ZZ= -11.9607 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0313 YY= 0.2442 ZZ= -0.2756 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2116 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.5425 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.6112 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.0885 YYYY= -17.6013 ZZZZ= -44.3447 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.9641 XXZZ= -9.0624 YYZZ= -9.7044 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.134515218966D+01 E-N=-3.312148229627D+02 KE= 1.137257771394D+02 + Symmetry A1 KE= 1.035527053014D+02 + Symmetry A2 KE= 6.996908974232D-34 + Symmetry B1 KE= 3.490662258317D+00 + Symmetry B2 KE= 6.682409579683D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.575346 29.193050 + 2 (A1)--O -11.340793 16.022469 + 3 (A1)--O -1.408391 2.709084 + 4 (A1)--O -0.866434 1.618310 + 5 (B2)--O -0.690664 1.351967 + 6 (A1)--O -0.652829 2.233439 + 7 (B1)--O -0.538046 1.745331 + 8 (B2)--O -0.439922 1.989238 + 9 (B1)--V 0.120373 1.370397 + 10 (A1)--V 0.146726 0.464304 + 11 (B2)--V 0.207185 0.497773 + 12 (A1)--V 0.268960 0.653364 + 13 (A1)--V 0.440018 0.793996 + 14 (B1)--V 0.443916 1.167125 + 15 (B2)--V 0.456802 0.773785 + 16 (A1)--V 0.587089 1.524963 + 17 (B2)--V 0.617748 1.575305 + 18 (A1)--V 0.684367 1.488888 + 19 (A2)--V 0.705405 1.005032 + 20 (A1)--V 0.744413 1.961366 + 21 (B1)--V 0.864875 1.915825 + 22 (B2)--V 0.893664 1.552510 + 23 (B1)--V 0.943791 1.328998 + 24 (A1)--V 1.018557 1.325975 + 25 (B2)--V 1.070302 1.337453 + 26 (A2)--V 1.174508 1.406413 + 27 (A1)--V 1.201293 2.259121 + 28 (B1)--V 1.221321 1.608625 + 29 (A1)--V 1.335124 2.883638 + 30 (B2)--V 1.340465 2.119091 + 31 (B2)--V 1.467154 2.141664 + 32 (A1)--V 1.644891 2.822805 + 33 (A1)--V 1.784212 2.700007 + 34 (A2)--V 1.950012 2.438808 + 35 (A1)--V 2.009848 3.267965 + 36 (B1)--V 2.174281 3.298487 + 37 (B2)--V 2.305329 3.203699 + 38 (A1)--V 2.310984 3.302077 + 39 (B1)--V 2.345159 4.626063 + 40 (A1)--V 2.492980 3.837050 + 41 (B2)--V 2.633175 3.496062 + 42 (A1)--V 2.846661 4.318821 + 43 (B2)--V 2.875743 4.624989 + 44 (A2)--V 2.930638 3.718612 + 45 (B1)--V 3.015243 3.707456 + 46 (B2)--V 3.117002 3.972471 + 47 (A1)--V 3.170599 4.240731 + 48 (B1)--V 3.214160 4.027034 + 49 (A2)--V 3.270985 4.032630 + 50 (B2)--V 3.425561 4.704637 + 51 (A1)--V 3.462455 5.132708 + 52 (B1)--V 3.505563 5.206971 + 53 (B2)--V 3.602468 4.717882 + 54 (A1)--V 3.609048 4.451821 + 55 (A2)--V 3.624762 4.022214 + 56 (A1)--V 3.695861 4.916847 + 57 (B2)--V 3.900261 5.004204 + 58 (B1)--V 4.020966 5.019187 + 59 (A1)--V 4.134200 4.983912 + 60 (A2)--V 4.171888 4.677935 + 61 (B2)--V 4.199958 5.690990 + 62 (B1)--V 4.245811 4.931862 + 63 (A1)--V 4.428722 6.467104 + 64 (B1)--V 4.517346 8.092962 + 65 (A1)--V 4.767674 7.126751 + 66 (B2)--V 4.768316 7.613178 + 67 (B1)--V 4.895498 5.437089 + 68 (B2)--V 5.019569 6.255015 + 69 (A2)--V 5.042110 5.759984 + 70 (A1)--V 5.046291 6.930675 + 71 (A1)--V 5.346349 6.758040 + 72 (B2)--V 5.398775 6.266185 + 73 (A1)--V 5.596502 8.112139 + 74 (B1)--V 5.663854 6.504520 + 75 (B2)--V 5.669407 6.557321 + 76 (B2)--V 6.056616 7.121328 + 77 (A2)--V 6.128038 7.085649 + 78 (A1)--V 6.285796 7.844722 + 79 (B1)--V 6.631712 8.449989 + 80 (A1)--V 6.632825 9.694121 + 81 (A2)--V 6.858072 9.338030 + 82 (A1)--V 6.891092 9.328929 + 83 (B1)--V 7.289402 9.396902 + 84 (B2)--V 7.407667 9.807163 + 85 (A1)--V 7.523617 10.389776 + 86 (B2)--V 7.530814 8.850307 + 87 (A1)--V 10.997701 28.841962 + 88 (A1)--V 13.505108 32.008412 + Total kinetic energy from orbitals= 1.137257771394D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 02:24:14 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H2O1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995954\H,2, + 1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0\\Versio + n=ES64L-G09RevD.01\State=1-A1\HF=-113.911797\MP2=-114.3069297\MP3=-114 + .3117684\PUHF=-113.911797\PMP2-0=-114.3069297\MP4SDQ=-114.3185837\CCSD + =-114.3171621\CCSD(T)=-114.3336741\RMSD=3.921e-09\PG=C02V [C2(C1O1),SG + V(H2)]\\@ + + + Spring appears, and we are once more children. + -- Anonymous + Job cpu time: 0 days 0 hours 2 minutes 12.8 seconds. + File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 02:24:14 2019. diff --git a/G09/Molecules/VTZ/H2CO.xyz b/G09/Molecules/VTZ/H2CO.xyz new file mode 100644 index 0000000..4317c1b --- /dev/null +++ b/G09/Molecules/VTZ/H2CO.xyz @@ -0,0 +1,9 @@ +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/G09/Molecules/VTZ/H2O.inp b/G09/Molecules/VTZ/H2O.inp new file mode 100644 index 0000000..1338f04 --- /dev/null +++ b/G09/Molecules/VTZ/H2O.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/G09/Molecules/VTZ/H2O.out b/G09/Molecules/VTZ/H2O.out new file mode 100644 index 0000000..0badc8c --- /dev/null +++ b/G09/Molecules/VTZ/H2O.out @@ -0,0 +1,2714 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O.inp + Output=H2O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192403.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192404. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 02:24:15 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + H 1 OH 2 HOH + Variables: + OH 0.9621 + HOH 103.71685 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 1 + AtmWgt= 15.9949146 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 02:24:15 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.962102 + 3 1 0 0.934663 0.000000 -0.228137 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.962102 0.000000 + 3 H 0.962102 1.513362 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.118840 + 2 1 0 0.000000 0.756681 -0.475361 + 3 1 0 0.000000 -0.756681 -0.475361 + --------------------------------------------------------------------- + Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917 + Leave Link 202 at Wed Mar 27 02:24:15 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 42 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.224575418368 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.224575418368 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.224575418368 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.224575418368 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.224575418368 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.224575418368 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.224575418368 + 0.1428000000D+01 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.429920183864 -0.898301673472 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.429920183864 -0.898301673472 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.429920183864 -0.898301673472 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.429920183864 -0.898301673472 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.429920183864 -0.898301673472 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.429920183864 -0.898301673472 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.429920183864 -0.898301673472 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 18 S 1 bf 46 - 46 0.000000000000 -1.429920183864 -0.898301673472 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.429920183864 -0.898301673472 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.429920183864 -0.898301673472 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.429920183864 -0.898301673472 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.429920183864 -0.898301673472 + 0.1057000000D+01 0.1000000000D+01 + There are 27 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 12 symmetry adapted cartesian basis functions of B1 symmetry. + There are 19 symmetry adapted cartesian basis functions of B2 symmetry. + There are 23 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 17 symmetry adapted basis functions of B2 symmetry. + 58 basis functions, 86 primitive gaussians, 65 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 9.1500165173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 02:24:15 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 58 RedAO= T EigKep= 3.59D-03 NBF= 23 7 11 17 + NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 + Leave Link 302 at Wed Mar 27 02:24:15 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 02:24:16 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.1514155400566 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) + (B2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) + (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) + (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) + (B2) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Wed Mar 27 02:24:16 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3462475. + IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450 + LenX= 32763450 LenY= 32758784 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.9653461709017 + DIIS: error= 7.93D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.9653461709017 IErMin= 1 ErrMin= 7.93D-02 + ErrMax= 7.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-01 BMatP= 2.03D-01 + IDIUse=3 WtCom= 2.07D-01 WtEn= 7.93D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.526 Goal= None Shift= 0.000 + GapD= 0.526 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.56D-03 MaxDP=6.61D-02 OVMax= 1.26D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -76.0228728356065 Delta-E= -0.057526664705 Rises=F Damp=F + DIIS: error= 4.71D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.0228728356065 IErMin= 2 ErrMin= 4.71D-02 + ErrMax= 4.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-02 BMatP= 2.03D-01 + IDIUse=3 WtCom= 5.29D-01 WtEn= 4.71D-01 + Coeff-Com: 0.317D+00 0.683D+00 + Coeff-En: 0.156D+00 0.844D+00 + Coeff: 0.241D+00 0.759D+00 + Gap= 0.673 Goal= None Shift= 0.000 + RMSDP=1.89D-03 MaxDP=3.89D-02 DE=-5.75D-02 OVMax= 5.76D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.0546300038239 Delta-E= -0.031757168217 Rises=F Damp=F + DIIS: error= 1.32D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.0546300038239 IErMin= 3 ErrMin= 1.32D-02 + ErrMax= 1.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 5.62D-02 + IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 + Coeff-Com: -0.304D-01 0.167D+00 0.863D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.264D-01 0.145D+00 0.881D+00 + Gap= 0.642 Goal= None Shift= 0.000 + RMSDP=3.76D-04 MaxDP=6.36D-03 DE=-3.18D-02 OVMax= 1.42D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -76.0567152163462 Delta-E= -0.002085212522 Rises=F Damp=F + DIIS: error= 1.39D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.0567152163462 IErMin= 4 ErrMin= 1.39D-03 + ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 3.42D-03 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 + Coeff-Com: 0.651D-02-0.669D-01-0.210D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.642D-02-0.659D-01-0.207D+00 0.127D+01 + Gap= 0.645 Goal= None Shift= 0.000 + RMSDP=7.07D-05 MaxDP=1.12D-03 DE=-2.09D-03 OVMax= 2.02D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -76.0567442807774 Delta-E= -0.000029064431 Rises=F Damp=F + DIIS: error= 2.43D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.0567442807774 IErMin= 5 ErrMin= 2.43D-04 + ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 2.98D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 + Coeff-Com: 0.376D-03 0.274D-02-0.927D-03-0.244D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.375D-03 0.273D-02-0.924D-03-0.244D+00 0.124D+01 + Gap= 0.646 Goal= None Shift= 0.000 + RMSDP=1.82D-05 MaxDP=2.60D-04 DE=-2.91D-05 OVMax= 6.13D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -76.0567454961701 Delta-E= -0.000001215393 Rises=F Damp=F + DIIS: error= 3.32D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.0567454961701 IErMin= 6 ErrMin= 3.32D-05 + ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 6.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-03 0.104D-02 0.470D-02 0.169D-01-0.284D+00 0.126D+01 + Coeff: -0.220D-03 0.104D-02 0.470D-02 0.169D-01-0.284D+00 0.126D+01 + Gap= 0.646 Goal= None Shift= 0.000 + RMSDP=3.44D-06 MaxDP=5.43D-05 DE=-1.22D-06 OVMax= 1.21D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -76.0567455300830 Delta-E= -0.000000033913 Rises=F Damp=F + DIIS: error= 4.95D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.0567455300830 IErMin= 7 ErrMin= 4.95D-06 + ErrMax= 4.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 1.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-04-0.353D-03-0.913D-03 0.121D-01-0.230D-01-0.158D+00 + Coeff-Com: 0.117D+01 + Coeff: 0.176D-04-0.353D-03-0.913D-03 0.121D-01-0.230D-01-0.158D+00 + Coeff: 0.117D+01 + Gap= 0.646 Goal= None Shift= 0.000 + RMSDP=4.72D-07 MaxDP=7.53D-06 DE=-3.39D-08 OVMax= 2.04D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -76.0567455311895 Delta-E= -0.000000001106 Rises=F Damp=F + DIIS: error= 1.47D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.0567455311895 IErMin= 8 ErrMin= 1.47D-06 + ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 5.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.580D-05 0.597D-04 0.677D-04-0.499D-02 0.223D-01-0.119D-01 + Coeff-Com: -0.372D+00 0.137D+01 + Coeff: 0.580D-05 0.597D-04 0.677D-04-0.499D-02 0.223D-01-0.119D-01 + Coeff: -0.372D+00 0.137D+01 + Gap= 0.646 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=1.92D-06 DE=-1.11D-09 OVMax= 4.80D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -76.0567455312588 Delta-E= -0.000000000069 Rises=F Damp=F + DIIS: error= 2.20D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -76.0567455312588 IErMin= 9 ErrMin= 2.20D-07 + ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-13 BMatP= 3.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-05-0.683D-05 0.199D-06 0.933D-03-0.425D-02 0.281D-02 + Coeff-Com: 0.831D-01-0.387D+00 0.130D+01 + Coeff: -0.168D-05-0.683D-05 0.199D-06 0.933D-03-0.425D-02 0.281D-02 + Coeff: 0.831D-01-0.387D+00 0.130D+01 + Gap= 0.646 Goal= None Shift= 0.000 + RMSDP=1.85D-08 MaxDP=2.36D-07 DE=-6.93D-11 OVMax= 6.22D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -76.0567455312604 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.08D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -76.0567455312604 IErMin=10 ErrMin= 4.08D-08 + ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-14 BMatP= 5.94D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.489D-06 0.156D-06-0.402D-05-0.186D-03 0.893D-03-0.103D-02 + Coeff-Com: -0.163D-01 0.901D-01-0.465D+00 0.139D+01 + Coeff: 0.489D-06 0.156D-06-0.402D-05-0.186D-03 0.893D-03-0.103D-02 + Coeff: -0.163D-01 0.901D-01-0.465D+00 0.139D+01 + Gap= 0.646 Goal= None Shift= 0.000 + RMSDP=6.42D-09 MaxDP=1.33D-07 DE=-1.58D-12 OVMax= 1.99D-07 + + SCF Done: E(ROHF) = -76.0567455313 A.U. after 10 cycles + NFock= 10 Conv=0.64D-08 -V/T= 2.0009 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.598795975268D+01 PE=-1.990253012526D+02 EE= 3.783057945134D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 02:24:17 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.11D-04 + Largest core mixing into a valence orbital is 1.70D-05 + Largest valence mixing into a core orbital is 1.11D-04 + Largest core mixing into a valence orbital is 1.70D-05 + Range of M.O.s used for correlation: 2 58 + NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 + Singles contribution to E2= -0.2619971189D-15 + Leave Link 801 at Wed Mar 27 02:24:18 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33271571 + LASXX= 88542 LTotXX= 88542 LenRXX= 183223 + LTotAB= 94681 MaxLAS= 346788 LenRXY= 0 + NonZer= 271765 LenScr= 786432 LnRSAI= 346788 + LnScr1= 917504 LExtra= 0 Total= 2233947 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33271571 + LASXX= 88542 LTotXX= 88542 LenRXX= 170379 + LTotAB= 81837 MaxLAS= 346788 LenRXY= 0 + NonZer= 258921 LenScr= 720896 LnRSAI= 346788 + LnScr1= 917504 LExtra= 0 Total= 2155567 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7666697596D-02 E2= -0.3179995349D-01 + alpha-beta T2 = 0.4507702330D-01 E2= -0.1982922407D+00 + beta-beta T2 = 0.7666697596D-02 E2= -0.3179995349D-01 + ANorm= 0.1029762312D+01 + E2 = -0.2618921477D+00 EUMP2 = -0.76318637678933D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76056745531D+02 E(PMP2)= -0.76318637679D+02 + Leave Link 804 at Wed Mar 27 02:24:19 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3411002. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.77644672D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6695216D-02 conv= 1.00D-05. + RLE energy= -0.2582133653 + E3= -0.40332730D-02 EROMP3= -0.76322670952D+02 + E4(SDQ)= -0.21329267D-02 ROMP4(SDQ)= -0.76324803879D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.25816095 E(Corr)= -76.314906485 + NORM(A)= 0.10287741D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6636919D-01 conv= 1.00D-05. + RLE energy= -0.2588353706 + DE(Corr)= -0.26203541 E(CORR)= -76.318780943 Delta=-3.87D-03 + NORM(A)= 0.10288552D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4357090D-01 conv= 1.00D-05. + RLE energy= -0.2643789681 + DE(Corr)= -0.26281138 E(CORR)= -76.319556909 Delta=-7.76D-04 + NORM(A)= 0.10305414D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.0366050D-02 conv= 1.00D-05. + RLE energy= -0.2684243431 + DE(Corr)= -0.26568284 E(CORR)= -76.322428373 Delta=-2.87D-03 + NORM(A)= 0.10324414D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2326663D-02 conv= 1.00D-05. + RLE energy= -0.2675450474 + DE(Corr)= -0.26817678 E(CORR)= -76.324922308 Delta=-2.49D-03 + NORM(A)= 0.10320406D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.1009993D-03 conv= 1.00D-05. + RLE energy= -0.2677631860 + DE(Corr)= -0.26762418 E(CORR)= -76.324369712 Delta= 5.53D-04 + NORM(A)= 0.10321503D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.1200969D-04 conv= 1.00D-05. + RLE energy= -0.2677631810 + DE(Corr)= -0.26776421 E(CORR)= -76.324509745 Delta=-1.40D-04 + NORM(A)= 0.10321513D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.4452984D-05 conv= 1.00D-05. + RLE energy= -0.2677640737 + DE(Corr)= -0.26776401 E(CORR)= -76.324509544 Delta= 2.02D-07 + NORM(A)= 0.10321517D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.5173720D-05 conv= 1.00D-05. + RLE energy= -0.2677639101 + DE(Corr)= -0.26776383 E(CORR)= -76.324509362 Delta= 1.82D-07 + NORM(A)= 0.10321520D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.0753006D-06 conv= 1.00D-05. + RLE energy= -0.2677639531 + DE(Corr)= -0.26776390 E(CORR)= -76.324509428 Delta=-6.64D-08 + NORM(A)= 0.10321521D+01 + CI/CC converged in 10 iterations to DelEn=-6.64D-08 Conv= 1.00D-07 ErrA1= 6.08D-06 Conv= 1.00D-05 + Largest amplitude= 4.77D-02 + Time for triples= 56.81 seconds. + T4(CCSD)= -0.78869763D-02 + T5(CCSD)= 0.19496438D-03 + CCSD(T)= -0.76332201440D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 02:32:33 2019, MaxMem= 33554432 cpu: 61.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) + (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) + (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) + (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) + (B2) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.55599 -1.34376 -0.70561 -0.57838 -0.50435 + Alpha virt. eigenvalues -- 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6PY 0.60462 0.30231 0.30231 0.00000 + 10 6PZ 0.70483 0.35242 0.35242 0.00000 + 11 7PX 0.58539 0.29269 0.29269 0.00000 + 12 7PY 0.25910 0.12955 0.12955 0.00000 + 13 7PZ 0.43658 0.21829 0.21829 0.00000 + 14 8D 0 0.00029 0.00015 0.00015 0.00000 + 15 8D+1 0.00023 0.00011 0.00011 0.00000 + 16 8D-1 0.00219 0.00110 0.00110 0.00000 + 17 8D+2 0.00037 0.00018 0.00018 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00214 0.00107 0.00107 0.00000 + 20 9D+1 0.00165 0.00082 0.00082 0.00000 + 21 9D-1 0.01066 0.00533 0.00533 0.00000 + 22 9D+2 0.00200 0.00100 0.00100 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00001 0.00001 0.00001 0.00000 + 25 10F+1 0.00002 0.00001 0.00001 0.00000 + 26 10F-1 0.00002 0.00001 0.00001 0.00000 + 27 10F+2 0.00049 0.00024 0.00024 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00011 0.00005 0.00005 0.00000 + 30 10F-3 0.00026 0.00013 0.00013 0.00000 + 31 2 H 1S 0.25219 0.12610 0.12610 0.00000 + 32 2S 0.37683 0.18841 0.18841 0.00000 + 33 3S 0.04115 0.02057 0.02057 0.00000 + 34 4PX 0.00416 0.00208 0.00208 0.00000 + 35 4PY 0.00869 0.00435 0.00435 0.00000 + 36 4PZ 0.00681 0.00341 0.00341 0.00000 + 37 5PX 0.02993 0.01497 0.01497 0.00000 + 38 5PY 0.01034 0.00517 0.00517 0.00000 + 39 5PZ 0.02105 0.01052 0.01052 0.00000 + 40 6D 0 0.00128 0.00064 0.00064 0.00000 + 41 6D+1 0.00102 0.00051 0.00051 0.00000 + 42 6D-1 0.00184 0.00092 0.00092 0.00000 + 43 6D+2 0.00091 0.00046 0.00046 0.00000 + 44 6D-2 0.00195 0.00097 0.00097 0.00000 + 45 3 H 1S 0.25219 0.12610 0.12610 0.00000 + 46 2S 0.37683 0.18841 0.18841 0.00000 + 47 3S 0.04115 0.02057 0.02057 0.00000 + 48 4PX 0.00416 0.00208 0.00208 0.00000 + 49 4PY 0.00869 0.00435 0.00435 0.00000 + 50 4PZ 0.00681 0.00341 0.00341 0.00000 + 51 5PX 0.02993 0.01497 0.01497 0.00000 + 52 5PY 0.01034 0.00517 0.00517 0.00000 + 53 5PZ 0.02105 0.01052 0.01052 0.00000 + 54 6D 0 0.00128 0.00064 0.00064 0.00000 + 55 6D+1 0.00102 0.00051 0.00051 0.00000 + 56 6D-1 0.00184 0.00092 0.00092 0.00000 + 57 6D+2 0.00091 0.00046 0.00046 0.00000 + 58 6D-2 0.00195 0.00097 0.00097 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.784909 0.349384 0.349384 + 2 H 0.349384 0.449824 -0.041046 + 3 H 0.349384 -0.041046 0.449824 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.483677 0.000000 + 2 H 0.241838 0.000000 + 3 H 0.241838 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + Electronic spatial extent (au): = 19.1334 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.0416 Tot= 2.0416 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.3047 YY= -4.1826 ZZ= -6.0340 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.4642 YY= 1.6578 ZZ= -0.1936 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2218 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2846 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.3938 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.5968 YYYY= -5.6988 ZZZZ= -6.4411 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.2019 XXZZ= -2.0660 YYZZ= -1.6435 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.150016517281D+00 E-N=-1.990253013348D+02 KE= 7.598795975268D+01 + Symmetry A1 KE= 6.791816356244D+01 + Symmetry A2 KE= 3.562765443147D-33 + Symmetry B1 KE= 4.520472603127D+00 + Symmetry B2 KE= 3.549323587115D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.555995 29.193427 + 2 (A1)--O -1.343759 2.608551 + 3 (B2)--O -0.705612 1.774662 + 4 (A1)--O -0.578376 2.157104 + 5 (B1)--O -0.504348 2.260236 + 6 (A1)--V 0.141611 0.576784 + 7 (B2)--V 0.203770 0.552050 + 8 (B2)--V 0.540864 1.103383 + 9 (A1)--V 0.602271 1.348196 + 10 (A1)--V 0.668563 1.462807 + 11 (B1)--V 0.787216 1.950338 + 12 (A1)--V 0.795957 1.106266 + 13 (B2)--V 0.805631 1.736823 + 14 (A2)--V 0.861796 1.089870 + 15 (B1)--V 0.951364 1.140422 + 16 (A1)--V 1.136237 2.254483 + 17 (B2)--V 1.196577 1.366829 + 18 (B2)--V 1.520678 2.495711 + 19 (A1)--V 1.560515 2.864770 + 20 (B1)--V 2.038561 2.531028 + 21 (B2)--V 2.058815 2.684151 + 22 (A2)--V 2.062395 2.580777 + 23 (A1)--V 2.171459 2.853651 + 24 (A1)--V 2.234684 2.912920 + 25 (A1)--V 2.583479 3.888561 + 26 (B2)--V 2.962032 4.317202 + 27 (B1)--V 3.348367 3.762954 + 28 (A1)--V 3.484736 3.898525 + 29 (A2)--V 3.585054 4.039463 + 30 (B2)--V 3.654466 4.099946 + 31 (B1)--V 3.795568 6.577386 + 32 (B2)--V 3.873398 4.573495 + 33 (A1)--V 3.885567 4.397604 + 34 (A2)--V 3.961093 4.453939 + 35 (B1)--V 4.016697 5.381326 + 36 (B2)--V 4.071852 5.896976 + 37 (A1)--V 4.187602 6.643133 + 38 (A2)--V 4.302196 4.710408 + 39 (A1)--V 4.372391 5.880183 + 40 (B2)--V 4.585076 5.924420 + 41 (B1)--V 4.679932 6.752035 + 42 (B2)--V 4.855749 5.927345 + 43 (A1)--V 5.146230 7.756408 + 44 (A1)--V 5.248573 8.127462 + 45 (B2)--V 5.522629 7.441788 + 46 (B1)--V 6.045816 6.952967 + 47 (A1)--V 6.562707 8.369688 + 48 (B1)--V 6.904791 8.774269 + 49 (A2)--V 6.933459 9.424718 + 50 (B1)--V 7.003728 8.736479 + 51 (A1)--V 7.009684 9.910958 + 52 (B2)--V 7.031017 8.750366 + 53 (A1)--V 7.173287 9.836147 + 54 (A2)--V 7.229030 8.195025 + 55 (A1)--V 7.447661 9.383562 + 56 (B2)--V 7.785581 9.632841 + 57 (B2)--V 8.273937 10.706872 + 58 (A1)--V 12.793114 31.435242 + Total kinetic energy from orbitals= 7.598795975268D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 02:32:33 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2O1\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\H,1,0.96210248\H,1,0. + 96210248,2,103.71685008\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.05 + 67455\MP2=-76.3186377\MP3=-76.322671\PUHF=-76.0567455\PMP2-0=-76.31863 + 77\MP4SDQ=-76.3248039\CCSD=-76.3245094\CCSD(T)=-76.3322014\RMSD=6.422e + -09\PG=C02V [C2(O1),SGV(H2)]\\@ + + + MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. + + -- BAKER'S LAW + Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. + File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 02:32:34 2019. diff --git a/G09/Molecules/VTZ/H2O.xyz b/G09/Molecules/VTZ/H2O.xyz new file mode 100644 index 0000000..acb9d7a --- /dev/null +++ b/G09/Molecules/VTZ/H2O.xyz @@ -0,0 +1,7 @@ +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/G09/Molecules/VTZ/H2O2.inp b/G09/Molecules/VTZ/H2O2.inp new file mode 100644 index 0000000..1c3c19b --- /dev/null +++ b/G09/Molecules/VTZ/H2O2.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/G09/Molecules/VTZ/H2O2.out b/G09/Molecules/VTZ/H2O2.out new file mode 100644 index 0000000..3210e17 --- /dev/null +++ b/G09/Molecules/VTZ/H2O2.out @@ -0,0 +1,5154 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O2.inp + Output=H2O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192458.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192459. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 02:32:34 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + O 1 AA + H 1 AH4 2 H4AA + H 2 AH4 1 H4AA 3 H4AAH8 0 + Variables: + AA 1.44583 + AH4 0.96725 + H4AA 100.44937 + H4AAH8 112.3368 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 16 1 1 + AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 02:32:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.445828 + 3 1 0 0.951208 0.000000 -0.175427 + 4 1 0 -0.361507 0.879834 1.621254 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 O 1.445828 0.000000 + 3 H 0.967249 1.879697 0.000000 + 4 H 1.879697 0.967249 2.392779 0.000000 + Stoichiometry H2O2 + Framework group C2[X(H2O2)] + Deg. of freedom 4 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.722914 -0.058843 + 2 8 0 0.000000 -0.722914 -0.058843 + 3 1 0 0.790147 0.898341 0.470745 + 4 1 0 -0.790147 -0.898341 0.470745 + --------------------------------------------------------------------- + Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318 + Leave Link 202 at Wed Mar 27 02:32:34 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 68 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.366109326451 -0.111197460254 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.366109326451 -0.111197460254 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.366109326451 -0.111197460254 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.366109326451 -0.111197460254 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.366109326451 -0.111197460254 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 1.366109326451 -0.111197460254 + 0.1428000000D+01 0.1000000000D+01 + Atom O2 Shell 11 S 7 bf 31 - 31 0.000000000000 -1.366109326451 -0.111197460254 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 12 S 6 bf 32 - 32 0.000000000000 -1.366109326451 -0.111197460254 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 13 S 1 bf 33 - 33 0.000000000000 -1.366109326451 -0.111197460254 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 14 S 1 bf 34 - 34 0.000000000000 -1.366109326451 -0.111197460254 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 15 P 3 bf 35 - 37 0.000000000000 -1.366109326451 -0.111197460254 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 16 P 1 bf 38 - 40 0.000000000000 -1.366109326451 -0.111197460254 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 17 P 1 bf 41 - 43 0.000000000000 -1.366109326451 -0.111197460254 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 44 - 48 0.000000000000 -1.366109326451 -0.111197460254 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 19 D 1 bf 49 - 53 0.000000000000 -1.366109326451 -0.111197460254 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 20 F 1 bf 54 - 60 0.000000000000 -1.366109326451 -0.111197460254 + 0.1428000000D+01 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 61 - 61 1.493160871794 1.697617594760 0.889579682035 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 22 S 1 bf 62 - 62 1.493160871794 1.697617594760 0.889579682035 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 63 - 63 1.493160871794 1.697617594760 0.889579682035 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 64 - 66 1.493160871794 1.697617594760 0.889579682035 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 67 - 69 1.493160871794 1.697617594760 0.889579682035 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 26 D 1 bf 70 - 74 1.493160871794 1.697617594760 0.889579682035 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 27 S 3 bf 75 - 75 -1.493160871794 -1.697617594760 0.889579682035 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 28 S 1 bf 76 - 76 -1.493160871794 -1.697617594760 0.889579682035 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 29 S 1 bf 77 - 77 -1.493160871794 -1.697617594760 0.889579682035 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 78 - 80 -1.493160871794 -1.697617594760 0.889579682035 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 31 P 1 bf 81 - 83 -1.493160871794 -1.697617594760 0.889579682035 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 32 D 1 bf 84 - 88 -1.493160871794 -1.697617594760 0.889579682035 + 0.1057000000D+01 0.1000000000D+01 + There are 50 symmetry adapted cartesian basis functions of A symmetry. + There are 50 symmetry adapted cartesian basis functions of B symmetry. + There are 44 symmetry adapted basis functions of A symmetry. + There are 44 symmetry adapted basis functions of B symmetry. + 88 basis functions, 138 primitive gaussians, 100 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 36.9032276141 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 02:32:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 88 RedAO= T EigKep= 2.11D-03 NBF= 44 44 + NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 44 44 + Leave Link 302 at Wed Mar 27 02:32:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 02:32:35 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -150.934634817755 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) + Virtual (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) + (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) + (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) + (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) + (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) + (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (B) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Wed Mar 27 02:32:35 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11567156. + IVT= 50002 IEndB= 50002 NGot= 33554432 MDV= 25823571 + LenX= 25823571 LenY= 25813130 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -150.773366759848 + DIIS: error= 3.81D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -150.773366759848 IErMin= 1 ErrMin= 3.81D-02 + ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-01 BMatP= 2.19D-01 + IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.584 Goal= None Shift= 0.000 + GapD= 0.584 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.79D-03 MaxDP=2.73D-02 OVMax= 6.29D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -150.827210676466 Delta-E= -0.053843916618 Rises=F Damp=F + DIIS: error= 1.01D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -150.827210676466 IErMin= 2 ErrMin= 1.01D-02 + ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 2.19D-01 + IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 + Coeff-Com: 0.109D+00 0.891D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.981D-01 0.902D+00 + Gap= 0.652 Goal= None Shift= 0.000 + RMSDP=8.23D-04 MaxDP=1.56D-02 DE=-5.38D-02 OVMax= 2.47D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -150.834903737929 Delta-E= -0.007693061463 Rises=F Damp=F + DIIS: error= 4.83D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -150.834903737929 IErMin= 3 ErrMin= 4.83D-03 + ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 1.55D-02 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02 + Coeff-Com: -0.208D-01 0.235D+00 0.786D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.198D-01 0.224D+00 0.796D+00 + Gap= 0.629 Goal= None Shift= 0.000 + RMSDP=2.06D-04 MaxDP=3.03D-03 DE=-7.69D-03 OVMax= 8.30D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -150.836072145712 Delta-E= -0.001168407783 Rises=F Damp=F + DIIS: error= 4.08D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -150.836072145712 IErMin= 4 ErrMin= 4.08D-04 + ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.89D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 + Coeff-Com: -0.155D-02-0.137D-01 0.136D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.154D-02-0.137D-01 0.135D-01 0.100D+01 + Gap= 0.630 Goal= None Shift= 0.000 + RMSDP=3.40D-05 MaxDP=5.28D-04 DE=-1.17D-03 OVMax= 1.15D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -150.836091242423 Delta-E= -0.000019096711 Rises=F Damp=F + DIIS: error= 1.68D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -150.836091242423 IErMin= 5 ErrMin= 1.68D-04 + ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.53D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 + Coeff-Com: 0.164D-02-0.153D-01-0.579D-01-0.160D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.164D-02-0.153D-01-0.578D-01-0.160D+00 0.123D+01 + Gap= 0.631 Goal= None Shift= 0.000 + RMSDP=1.73D-05 MaxDP=2.47D-04 DE=-1.91D-05 OVMax= 6.98D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -150.836094096907 Delta-E= -0.000002854484 Rises=F Damp=F + DIIS: error= 2.26D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -150.836094096907 IErMin= 6 ErrMin= 2.26D-05 + ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 1.24D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.433D-03 0.506D-02 0.194D-01 0.222D-01-0.441D+00 0.140D+01 + Coeff: -0.433D-03 0.506D-02 0.194D-01 0.222D-01-0.441D+00 0.140D+01 + Gap= 0.631 Goal= None Shift= 0.000 + RMSDP=4.74D-06 MaxDP=4.83D-05 DE=-2.85D-06 OVMax= 1.84D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -150.836094244246 Delta-E= -0.000000147339 Rises=F Damp=F + DIIS: error= 4.31D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -150.836094244246 IErMin= 7 ErrMin= 4.31D-06 + ErrMax= 4.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 5.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.608D-04-0.825D-03-0.362D-02-0.270D-02 0.848D-01-0.366D+00 + Coeff-Com: 0.129D+01 + Coeff: 0.608D-04-0.825D-03-0.362D-02-0.270D-02 0.848D-01-0.366D+00 + Coeff: 0.129D+01 + Gap= 0.631 Goal= None Shift= 0.000 + RMSDP=7.90D-07 MaxDP=6.96D-06 DE=-1.47D-07 OVMax= 4.29D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -150.836094249752 Delta-E= -0.000000005506 Rises=F Damp=F + DIIS: error= 1.62D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -150.836094249752 IErMin= 8 ErrMin= 1.62D-06 + ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.252D-05 0.119D-03 0.720D-03-0.168D-02-0.125D-01 0.112D+00 + Coeff-Com: -0.803D+00 0.170D+01 + Coeff: -0.252D-05 0.119D-03 0.720D-03-0.168D-02-0.125D-01 0.112D+00 + Coeff: -0.803D+00 0.170D+01 + Gap= 0.631 Goal= None Shift= 0.000 + RMSDP=3.99D-07 MaxDP=4.78D-06 DE=-5.51D-09 OVMax= 2.94D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -150.836094250938 Delta-E= -0.000000001186 Rises=F Damp=F + DIIS: error= 6.00D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -150.836094250938 IErMin= 9 ErrMin= 6.00D-07 + ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 2.61D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.750D-05 0.575D-04 0.155D-03 0.152D-02-0.704D-02-0.236D-02 + Coeff-Com: 0.236D+00-0.830D+00 0.160D+01 + Coeff: -0.750D-05 0.575D-04 0.155D-03 0.152D-02-0.704D-02-0.236D-02 + Coeff: 0.236D+00-0.830D+00 0.160D+01 + Gap= 0.631 Goal= None Shift= 0.000 + RMSDP=1.65D-07 MaxDP=1.77D-06 DE=-1.19D-09 OVMax= 1.20D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -150.836094251086 Delta-E= -0.000000000148 Rises=F Damp=F + DIIS: error= 1.83D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -150.836094251086 IErMin=10 ErrMin= 1.83D-07 + ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 3.01D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.231D-05-0.311D-04-0.128D-03-0.285D-04 0.277D-02-0.104D-01 + Coeff-Com: 0.191D-01 0.332D-01-0.445D+00 0.140D+01 + Coeff: 0.231D-05-0.311D-04-0.128D-03-0.285D-04 0.277D-02-0.104D-01 + Coeff: 0.191D-01 0.332D-01-0.445D+00 0.140D+01 + Gap= 0.631 Goal= None Shift= 0.000 + RMSDP=5.37D-08 MaxDP=5.70D-07 DE=-1.48D-10 OVMax= 3.71D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -150.836094251098 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 2.44D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -150.836094251098 IErMin=11 ErrMin= 2.44D-08 + ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-14 BMatP= 2.54D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.190D-07 0.171D-05 0.127D-04-0.398D-04-0.200D-03 0.166D-02 + Coeff-Com: -0.120D-01 0.292D-01-0.122D-01-0.203D+00 0.120D+01 + Coeff: -0.190D-07 0.171D-05 0.127D-04-0.398D-04-0.200D-03 0.166D-02 + Coeff: -0.120D-01 0.292D-01-0.122D-01-0.203D+00 0.120D+01 + Gap= 0.631 Goal= None Shift= 0.000 + RMSDP=6.87D-09 MaxDP=7.20D-08 DE=-1.13D-11 OVMax= 4.27D-07 + + SCF Done: E(ROHF) = -150.836094251 A.U. after 11 cycles + NFock= 11 Conv=0.69D-08 -V/T= 2.0015 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.506124857152D+02 PE=-4.321748842857D+02 EE= 9.382307670540D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 02:32:38 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.19D-04 + Largest core mixing into a valence orbital is 2.10D-05 + Largest valence mixing into a core orbital is 1.19D-04 + Largest core mixing into a valence orbital is 2.10D-05 + Range of M.O.s used for correlation: 3 88 + NBasis= 88 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 86 NOA= 7 NOB= 7 NVA= 79 NVB= 79 + Singles contribution to E2= -0.5011457876D-14 + Leave Link 801 at Wed Mar 27 02:32:39 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33167254 + LASXX= 1043161 LTotXX= 1043161 LenRXX= 2129986 + LTotAB= 1086825 MaxLAS= 1661520 LenRXY= 0 + NonZer= 3173147 LenScr= 5308416 LnRSAI= 1661520 + LnScr1= 2949120 LExtra= 0 Total= 12049042 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33167254 + LASXX= 1043161 LTotXX= 1043161 LenRXX= 1961201 + LTotAB= 918040 MaxLAS= 1661520 LenRXY= 0 + NonZer= 3004362 LenScr= 5046272 LnRSAI= 1661520 + LnScr1= 2949120 LExtra= 0 Total= 11618113 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1530443775D-01 E2= -0.6161856426D-01 + alpha-beta T2 = 0.8999817917D-01 E2= -0.3733624076D+00 + beta-beta T2 = 0.1530443775D-01 E2= -0.6161856426D-01 + ANorm= 0.1058587292D+01 + E2 = -0.4965995361D+00 EUMP2 = -0.15133269378720D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.15083609425D+03 E(PMP2)= -0.15133269379D+03 + Leave Link 804 at Wed Mar 27 02:32:43 2019, MaxMem= 33554432 cpu: 2.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11518572. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.13096399D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.9650643D-02 conv= 1.00D-05. + RLE energy= -0.4867744883 + E3= -0.30730428D-02 EROMP3= -0.15133576683D+03 + E4(SDQ)= -0.53784804D-02 ROMP4(SDQ)= -0.15134114531D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.48657618 E(Corr)= -151.32267043 + NORM(A)= 0.10556063D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.7653536D-01 conv= 1.00D-05. + RLE energy= -0.4874707902 + DE(Corr)= -0.48957075 E(CORR)= -151.32566500 Delta=-2.99D-03 + NORM(A)= 0.10556380D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7424768D-01 conv= 1.00D-05. + RLE energy= -0.4953272178 + DE(Corr)= -0.49264708 E(CORR)= -151.32874133 Delta=-3.08D-03 + NORM(A)= 0.10584438D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.3662489D-01 conv= 1.00D-05. + RLE energy= -0.5049016793 + DE(Corr)= -0.49675073 E(CORR)= -151.33284498 Delta=-4.10D-03 + NORM(A)= 0.10643235D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4414088D-02 conv= 1.00D-05. + RLE energy= -0.5037626400 + DE(Corr)= -0.50494415 E(CORR)= -151.34103840 Delta=-8.19D-03 + NORM(A)= 0.10636260D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.3182309D-03 conv= 1.00D-05. + RLE energy= -0.5040287111 + DE(Corr)= -0.50375062 E(CORR)= -151.33984487 Delta= 1.19D-03 + NORM(A)= 0.10638679D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.4967344D-03 conv= 1.00D-05. + RLE energy= -0.5040229384 + DE(Corr)= -0.50402886 E(CORR)= -151.34012312 Delta=-2.78D-04 + NORM(A)= 0.10638768D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.5077939D-04 conv= 1.00D-05. + RLE energy= -0.5040293783 + DE(Corr)= -0.50402988 E(CORR)= -151.34012413 Delta=-1.01D-06 + NORM(A)= 0.10638799D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7626659D-04 conv= 1.00D-05. + RLE energy= -0.5040273951 + DE(Corr)= -0.50402680 E(CORR)= -151.34012105 Delta= 3.08D-06 + NORM(A)= 0.10638803D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3059822D-04 conv= 1.00D-05. + RLE energy= -0.5040283552 + DE(Corr)= -0.50402747 E(CORR)= -151.34012172 Delta=-6.69D-07 + NORM(A)= 0.10638811D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.0351269D-05 conv= 1.00D-05. + RLE energy= -0.5040281224 + DE(Corr)= -0.50402769 E(CORR)= -151.34012195 Delta=-2.29D-07 + NORM(A)= 0.10638815D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1116078D-05 conv= 1.00D-05. + RLE energy= -0.5040281991 + DE(Corr)= -0.50402811 E(CORR)= -151.34012236 Delta=-4.16D-07 + NORM(A)= 0.10638816D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2175071D-05 conv= 1.00D-05. + RLE energy= -0.5040280747 + DE(Corr)= -0.50402805 E(CORR)= -151.34012230 Delta= 6.57D-08 + NORM(A)= 0.10638816D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.0696897D-06 conv= 1.00D-05. + RLE energy= -0.5040280718 + DE(Corr)= -0.50402808 E(CORR)= -151.34012233 Delta=-3.03D-08 + NORM(A)= 0.10638815D+01 + CI/CC converged in 14 iterations to DelEn=-3.03D-08 Conv= 1.00D-07 ErrA1= 5.07D-06 Conv= 1.00D-05 + Largest amplitude= 5.95D-02 + Time for triples= 88.52 seconds. + T4(CCSD)= -0.18954307D-01 + T5(CCSD)= 0.56796421D-03 + CCSD(T)= -0.15135850867D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 02:46:19 2019, MaxMem= 33554432 cpu: 123.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) + (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) + (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) + (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (B) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -20.62616 -20.62587 -1.47359 -1.20968 -0.71129 + Alpha occ. eigenvalues -- -0.70705 -0.60694 -0.51421 -0.48333 + Alpha virt. eigenvalues -- 0.14757 0.15733 0.28306 0.55783 0.57909 + Alpha virt. eigenvalues -- 0.66685 0.67584 0.75722 0.78526 0.83146 + Alpha virt. eigenvalues -- 0.85193 0.86365 0.87757 0.99947 1.00530 + Alpha virt. eigenvalues -- 1.28508 1.31836 1.52250 1.61750 1.68190 + Alpha virt. eigenvalues -- 1.76767 1.98840 2.06878 2.07958 2.14450 + Alpha virt. eigenvalues -- 2.19519 2.35824 2.41821 2.54071 2.84903 + Alpha virt. eigenvalues -- 2.95100 3.45487 3.49547 3.57450 3.58435 + Alpha virt. eigenvalues -- 3.72484 3.80869 3.85528 3.90126 4.00465 + Alpha virt. eigenvalues -- 4.02467 4.04508 4.11904 4.19623 4.23964 + Alpha virt. eigenvalues -- 4.37293 4.46565 4.50780 4.73235 4.83001 + Alpha virt. eigenvalues -- 4.88114 5.18268 5.25602 5.38917 5.45815 + Alpha virt. eigenvalues -- 5.57027 5.70970 5.97989 6.30523 6.30540 + Alpha virt. eigenvalues -- 6.58298 6.77808 6.82638 6.84854 6.86736 + Alpha virt. eigenvalues -- 6.89348 7.06454 7.06595 7.10218 7.14127 + Alpha virt. eigenvalues -- 7.20458 7.27027 7.39128 7.54475 7.58766 + Alpha virt. eigenvalues -- 8.00317 8.12652 11.11332 11.65180 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.62616 -20.62587 -1.47359 -1.20968 -0.71129 + 1 1 O 1S 0.69089 0.69082 -0.14251 -0.14555 0.01373 + 2 2S -0.00563 -0.00602 0.35109 0.35979 -0.04239 + 3 3S 0.03041 0.03074 0.09394 0.10178 -0.01082 + 4 4S 0.00177 0.00130 0.18507 0.24935 -0.07928 + 5 5PX 0.00087 0.00086 0.01580 0.03642 0.08679 + 6 5PY -0.00091 -0.00108 -0.03671 0.04528 0.10741 + 7 5PZ 0.00065 0.00065 0.01369 0.02066 0.17085 + 8 6PX -0.00062 -0.00062 0.02176 0.04917 0.10443 + 9 6PY 0.00031 0.00130 -0.05845 0.05318 0.14542 + 10 6PZ -0.00047 -0.00047 0.01929 0.02873 0.21349 + 11 7PX 0.00017 -0.00003 0.00217 0.01088 0.04755 + 12 7PY -0.00030 -0.00020 -0.01292 0.01587 0.06951 + 13 7PZ 0.00017 0.00003 0.00471 0.00831 0.11947 + 14 8D 0 0.00005 0.00004 -0.00210 0.00124 0.00277 + 15 8D+1 0.00000 0.00001 0.00184 0.00298 0.00534 + 16 8D-1 0.00001 -0.00001 0.00000 0.00094 -0.00122 + 17 8D+2 0.00009 0.00008 -0.00214 0.00451 0.00692 + 18 8D-2 0.00000 -0.00001 0.00039 0.00068 0.00241 + 19 9D 0 -0.00002 0.00041 -0.00639 0.00264 0.01133 + 20 9D+1 -0.00023 -0.00025 0.00306 0.00572 0.01131 + 21 9D-1 -0.00007 0.00000 -0.00164 0.00154 -0.00657 + 22 9D+2 -0.00020 0.00052 -0.00815 0.01017 0.01840 + 23 9D-2 -0.00010 -0.00002 -0.00015 0.00175 0.00387 + 24 10F 0 0.00002 0.00003 -0.00071 -0.00081 -0.00295 + 25 10F+1 -0.00001 -0.00002 0.00028 0.00027 0.00127 + 26 10F-1 0.00005 -0.00014 0.00221 -0.00050 -0.00199 + 27 10F+2 -0.00005 -0.00002 0.00055 0.00113 -0.00079 + 28 10F-2 -0.00001 0.00002 0.00003 0.00087 0.00110 + 29 10F+3 -0.00001 -0.00002 0.00033 0.00019 0.00025 + 30 10F-3 0.00006 -0.00017 0.00273 -0.00021 -0.00164 + 31 2 O 1S 0.69089 -0.69082 -0.14251 0.14555 0.01373 + 32 2S -0.00563 0.00602 0.35109 -0.35979 -0.04239 + 33 3S 0.03041 -0.03074 0.09394 -0.10178 -0.01082 + 34 4S 0.00177 -0.00130 0.18507 -0.24935 -0.07928 + 35 5PX -0.00087 0.00086 -0.01580 0.03642 -0.08679 + 36 5PY 0.00091 -0.00108 0.03671 0.04528 -0.10741 + 37 5PZ 0.00065 -0.00065 0.01369 -0.02066 0.17085 + 38 6PX 0.00062 -0.00062 -0.02176 0.04917 -0.10443 + 39 6PY -0.00031 0.00130 0.05845 0.05318 -0.14542 + 40 6PZ -0.00047 0.00047 0.01929 -0.02873 0.21349 + 41 7PX -0.00017 -0.00003 -0.00217 0.01088 -0.04755 + 42 7PY 0.00030 -0.00020 0.01292 0.01587 -0.06951 + 43 7PZ 0.00017 -0.00003 0.00471 -0.00831 0.11947 + 44 8D 0 0.00005 -0.00004 -0.00210 -0.00124 0.00277 + 45 8D+1 0.00000 0.00001 -0.00184 0.00298 -0.00534 + 46 8D-1 -0.00001 -0.00001 0.00000 0.00094 0.00122 + 47 8D+2 0.00009 -0.00008 -0.00214 -0.00451 0.00692 + 48 8D-2 0.00000 0.00001 0.00039 -0.00068 0.00241 + 49 9D 0 -0.00002 -0.00041 -0.00639 -0.00264 0.01133 + 50 9D+1 0.00023 -0.00025 -0.00306 0.00572 -0.01131 + 51 9D-1 0.00007 0.00000 0.00164 0.00154 0.00657 + 52 9D+2 -0.00020 -0.00052 -0.00815 -0.01017 0.01840 + 53 9D-2 -0.00010 0.00002 -0.00015 -0.00175 0.00387 + 54 10F 0 0.00002 -0.00003 -0.00071 0.00081 -0.00295 + 55 10F+1 0.00001 -0.00002 -0.00028 0.00027 -0.00127 + 56 10F-1 -0.00005 -0.00014 -0.00221 -0.00050 0.00199 + 57 10F+2 -0.00005 0.00002 0.00055 -0.00113 -0.00079 + 58 10F-2 -0.00001 -0.00002 0.00003 -0.00087 0.00110 + 59 10F+3 0.00001 -0.00002 -0.00033 0.00019 -0.00025 + 60 10F-3 -0.00006 -0.00017 -0.00273 -0.00021 0.00164 + 61 3 H 1S 0.00043 0.00031 0.05659 0.08290 0.10634 + 62 2S 0.00023 0.00054 0.04677 0.07520 0.16420 + 63 3S -0.00037 -0.00010 0.00070 0.00648 0.03517 + 64 4PX -0.00018 -0.00014 -0.00741 -0.00977 -0.00995 + 65 4PY -0.00008 -0.00009 -0.00253 -0.00139 0.00038 + 66 4PZ -0.00011 -0.00009 -0.00484 -0.00652 -0.00405 + 67 5PX -0.00015 -0.00027 -0.00760 -0.00883 -0.02183 + 68 5PY 0.00009 -0.00012 -0.00267 0.00065 0.00196 + 69 5PZ -0.00013 -0.00019 -0.00500 -0.00610 -0.00453 + 70 6D 0 0.00001 -0.00004 -0.00012 -0.00003 -0.00112 + 71 6D+1 -0.00007 -0.00005 0.00142 0.00217 0.00304 + 72 6D-1 0.00001 0.00002 0.00054 0.00024 -0.00050 + 73 6D+2 -0.00003 -0.00010 0.00110 0.00177 0.00313 + 74 6D-2 0.00001 0.00004 0.00086 0.00028 -0.00011 + 75 4 H 1S 0.00043 -0.00031 0.05659 -0.08290 0.10634 + 76 2S 0.00023 -0.00054 0.04677 -0.07520 0.16420 + 77 3S -0.00037 0.00010 0.00070 -0.00648 0.03517 + 78 4PX 0.00018 -0.00014 0.00741 -0.00977 0.00995 + 79 4PY 0.00008 -0.00009 0.00253 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0.325998 -0.027283 + 2 O 0.074493 7.888337 -0.027283 0.325998 + 3 H 0.325998 -0.027283 0.440324 -0.000584 + 4 H -0.027283 0.325998 -0.000584 0.440324 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 O 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.261545 0.000000 + 2 O -0.261545 0.000000 + 3 H 0.261545 0.000000 + 4 H 0.261545 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + 2 O 0.000000 0.000000 + Electronic spatial extent (au): = 65.6708 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.9244 Tot= 1.9244 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.3492 YY= -11.2504 ZZ= -11.4220 + XY= 3.0315 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3247 YY= -0.5766 ZZ= -0.7482 + XY= 3.0315 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1957 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.5875 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.0470 XYZ= 1.7539 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.3898 YYYY= -43.8930 ZZZZ= -10.0164 XXXY= 0.4419 + XXXZ= 0.0000 YYYX= 1.1998 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.9650 XXZZ= -2.8427 YYZZ= -9.4360 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1583 + N-N= 3.690322761405D+01 E-N=-4.321748845664D+02 KE= 1.506124857152D+02 + Symmetry A KE= 7.705056662571D+01 + Symmetry B KE= 7.356191908946D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.626156 29.202150 + 2 O -20.625870 29.201525 + 3 O -1.473586 2.573429 + 4 O -1.209681 2.911579 + 5 O -0.711294 1.973926 + 6 O -0.707047 2.073451 + 7 O -0.606941 2.267321 + 8 O -0.514213 2.508457 + 9 O -0.483335 2.594405 + 10 V 0.147571 0.610838 + 11 V 0.157326 0.875549 + 12 V 0.283056 2.633899 + 13 V 0.557828 1.278954 + 14 V 0.579088 1.480761 + 15 V 0.666855 1.299535 + 16 V 0.675844 1.711075 + 17 V 0.757219 1.845629 + 18 V 0.785264 1.715563 + 19 V 0.831462 1.958464 + 20 V 0.851929 1.471810 + 21 V 0.863650 1.335820 + 22 V 0.877570 1.347384 + 23 V 0.999474 1.329291 + 24 V 1.005298 1.465169 + 25 V 1.285077 2.177610 + 26 V 1.318358 2.492637 + 27 V 1.522502 2.631694 + 28 V 1.617496 3.049706 + 29 V 1.681896 2.323263 + 30 V 1.767667 2.466298 + 31 V 1.988405 2.608842 + 32 V 2.068780 3.131986 + 33 V 2.079582 2.656146 + 34 V 2.144498 2.803775 + 35 V 2.195185 2.935316 + 36 V 2.358239 3.006786 + 37 V 2.418211 3.133166 + 38 V 2.540708 3.834682 + 39 V 2.849029 4.403901 + 40 V 2.951003 4.275348 + 41 V 3.454866 3.951798 + 42 V 3.495468 3.897823 + 43 V 3.574500 4.131402 + 44 V 3.584345 4.085657 + 45 V 3.724836 5.450253 + 46 V 3.808687 5.732563 + 47 V 3.855275 7.773855 + 48 V 3.901257 4.778542 + 49 V 4.004649 5.856903 + 50 V 4.024665 5.727117 + 51 V 4.045081 6.689327 + 52 V 4.119040 6.379612 + 53 V 4.196229 5.943703 + 54 V 4.239642 4.946817 + 55 V 4.372928 5.674740 + 56 V 4.465647 6.768342 + 57 V 4.507800 6.167766 + 58 V 4.732349 7.748879 + 59 V 4.830009 7.674776 + 60 V 4.881136 7.623884 + 61 V 5.182680 7.642148 + 62 V 5.256023 7.322353 + 63 V 5.389171 6.672931 + 64 V 5.458145 6.829461 + 65 V 5.570275 6.959743 + 66 V 5.709699 6.644400 + 67 V 5.979890 7.013014 + 68 V 6.305231 8.013482 + 69 V 6.305398 7.896615 + 70 V 6.582979 8.823300 + 71 V 6.778076 9.127800 + 72 V 6.826382 9.354768 + 73 V 6.848535 9.337872 + 74 V 6.867360 10.642588 + 75 V 6.893479 9.062141 + 76 V 7.064540 8.440918 + 77 V 7.065947 8.630191 + 78 V 7.102178 9.372380 + 79 V 7.141271 9.138544 + 80 V 7.204576 10.261959 + 81 V 7.270271 9.592837 + 82 V 7.391281 10.439219 + 83 V 7.544749 9.618558 + 84 V 7.587663 9.829565 + 85 V 8.003173 10.726899 + 86 V 8.126519 10.727257 + 87 V 11.113319 27.046915 + 88 V 11.651803 29.642449 + Total kinetic energy from orbitals= 1.506124857152D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 02:46:19 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2O2\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\O,1,1.44582784\H,1,0. + 9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.33679746,0\\ + Version=ES64L-G09RevD.01\State=1-A\HF=-150.8360943\MP2=-151.3326938\MP + 3=-151.3357668\PUHF=-150.8360943\PMP2-0=-151.3326938\MP4SDQ=-151.34114 + 53\CCSD=-151.3401223\CCSD(T)=-151.3585087\RMSD=6.869e-09\PG=C02 [X(H2O + 2)]\\@ + + + THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY + CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE + Job cpu time: 0 days 0 hours 2 minutes 8.6 seconds. + File lengths (MBytes): RWF= 181 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 02:46:19 2019. diff --git a/G09/Molecules/VTZ/H2O2.xyz b/G09/Molecules/VTZ/H2O2.xyz new file mode 100644 index 0000000..a8cdcc4 --- /dev/null +++ b/G09/Molecules/VTZ/H2O2.xyz @@ -0,0 +1,10 @@ +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/G09/Molecules/VTZ/H2S.inp b/G09/Molecules/VTZ/H2S.inp new file mode 100644 index 0000000..20ab3f3 --- /dev/null +++ b/G09/Molecules/VTZ/H2S.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/G09/Molecules/VTZ/H2S.out b/G09/Molecules/VTZ/H2S.out new file mode 100644 index 0000000..1f4f137 --- /dev/null +++ b/G09/Molecules/VTZ/H2S.out @@ -0,0 +1,3018 @@ + Entering Gaussian System, Link 0=g09 + Input=H2S.inp + Output=H2S.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192525.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192526. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 02:46:20 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + S + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.34532 + A 46.20926 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 32 1 1 + AtmWgt= 31.9720718 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 16.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 02:46:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 1 0 0.971148 0.000000 0.930996 + 3 1 0 -0.971148 0.000000 0.930996 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 S 0.000000 + 2 H 1.345318 0.000000 + 3 H 1.345318 1.942295 0.000000 + Stoichiometry H2S + Framework group C2V[C2(S),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.103444 + 2 1 0 0.000000 0.971148 -0.827552 + 3 1 0 0.000000 -0.971148 -0.827552 + --------------------------------------------------------------------- + Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291 + Leave Link 202 at Wed Mar 27 02:46:20 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 76 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068 + 0.7767000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.195480818068 + 0.1322000000D+00 0.1000000000D+01 + Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.195480818068 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.195480818068 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.195480818068 + 0.8688000000D+00 0.1000000000D+01 + Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.195480818068 + 0.1098000000D+00 0.1000000000D+01 + Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.195480818068 + 0.2690000000D+00 0.1000000000D+01 + Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.195480818068 + 0.8190000000D+00 0.1000000000D+01 + Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.195480818068 + 0.5570000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 1.835203005100 -1.563846544547 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 1.835203005100 -1.563846544547 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 1.835203005100 -1.563846544547 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 1.835203005100 -1.563846544547 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 1.835203005100 -1.563846544547 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 1.835203005100 -1.563846544547 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -1.835203005100 -1.563846544547 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 20 S 1 bf 50 - 50 0.000000000000 -1.835203005100 -1.563846544547 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -1.835203005100 -1.563846544547 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -1.835203005100 -1.563846544547 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -1.835203005100 -1.563846544547 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -1.835203005100 -1.563846544547 + 0.1057000000D+01 0.1000000000D+01 + There are 29 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 13 symmetry adapted cartesian basis functions of B1 symmetry. + There are 20 symmetry adapted cartesian basis functions of B2 symmetry. + There are 25 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 12 symmetry adapted basis functions of B1 symmetry. + There are 18 symmetry adapted basis functions of B2 symmetry. + 62 basis functions, 128 primitive gaussians, 69 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 12.8595610991 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 02:46:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 62 RedAO= T EigKep= 4.75D-03 NBF= 25 7 12 18 + NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 12 18 + Leave Link 302 at Wed Mar 27 02:46:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 02:46:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -398.368542446641 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B1) (B2) + (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) + (A2) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) + (A1) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) + (B1) (B2) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) + (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Wed Mar 27 02:46:21 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3934232. + IVT= 33899 IEndB= 33899 NGot= 33554432 MDV= 32531036 + LenX= 32531036 LenY= 32525834 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -398.687567850089 + DIIS: error= 5.57D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -398.687567850089 IErMin= 1 ErrMin= 5.57D-02 + ErrMax= 5.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-02 BMatP= 9.68D-02 + IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.513 Goal= None Shift= 0.000 + GapD= 0.513 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.58D-03 MaxDP=6.38D-02 OVMax= 3.89D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -398.711984274992 Delta-E= -0.024416424903 Rises=F Damp=F + DIIS: error= 3.34D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -398.711984274992 IErMin= 2 ErrMin= 3.34D-03 + ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-04 BMatP= 9.68D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 + Coeff-Com: -0.943D-02 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.912D-02 0.101D+01 + Gap= 0.517 Goal= None Shift= 0.000 + RMSDP=4.95D-04 MaxDP=1.11D-02 DE=-2.44D-02 OVMax= 1.10D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -398.712688102220 Delta-E= -0.000703827228 Rises=F Damp=F + DIIS: error= 1.55D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -398.712688102220 IErMin= 3 ErrMin= 1.55D-03 + ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-05 BMatP= 5.83D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02 + Coeff-Com: -0.132D-02 0.125D+00 0.876D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.130D-02 0.123D+00 0.878D+00 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=9.02D-05 MaxDP=1.11D-03 DE=-7.04D-04 OVMax= 4.05D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -398.712766288657 Delta-E= -0.000078186437 Rises=F Damp=F + DIIS: error= 5.73D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -398.712766288657 IErMin= 4 ErrMin= 5.73D-04 + ErrMax= 5.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-06 BMatP= 5.59D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03 + Coeff-Com: -0.117D-02-0.821D-01-0.639D-01 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.116D-02-0.817D-01-0.636D-01 0.115D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=4.69D-05 MaxDP=6.83D-04 DE=-7.82D-05 OVMax= 1.85D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -398.712781037835 Delta-E= -0.000014749178 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -398.712781037835 IErMin= 5 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 5.73D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: 0.670D-03 0.607D-02-0.205D-01-0.287D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.669D-03 0.606D-02-0.205D-01-0.286D+00 0.130D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=1.41D-05 MaxDP=1.87D-04 DE=-1.47D-05 OVMax= 6.86D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -398.712782045991 Delta-E= -0.000001008156 Rises=F Damp=F + DIIS: error= 2.26D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -398.712782045991 IErMin= 6 ErrMin= 2.26D-05 + ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-09 BMatP= 2.89D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.254D-05 0.156D-02 0.482D-02-0.144D-01-0.764D-01 0.108D+01 + Coeff: -0.254D-05 0.156D-02 0.482D-02-0.144D-01-0.764D-01 0.108D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=2.01D-06 MaxDP=2.62D-05 DE=-1.01D-06 OVMax= 6.90D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -398.712782061566 Delta-E= -0.000000015575 Rises=F Damp=F + DIIS: error= 3.06D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -398.712782061566 IErMin= 7 ErrMin= 3.06D-06 + ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 6.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.478D-04-0.593D-03 0.743D-03 0.209D-01-0.817D-01-0.743D-01 + Coeff-Com: 0.114D+01 + Coeff: -0.478D-04-0.593D-03 0.743D-03 0.209D-01-0.817D-01-0.743D-01 + Coeff: 0.114D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=6.22D-07 MaxDP=8.51D-06 DE=-1.56D-08 OVMax= 1.38D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -398.712782062466 Delta-E= -0.000000000901 Rises=F Damp=F + DIIS: error= 6.49D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -398.712782062466 IErMin= 8 ErrMin= 6.49D-07 + ErrMax= 6.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-12 BMatP= 3.47D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-04 0.130D-03-0.277D-03-0.486D-02 0.211D-01-0.548D-03 + Coeff-Com: -0.271D+00 0.126D+01 + Coeff: 0.112D-04 0.130D-03-0.277D-03-0.486D-02 0.211D-01-0.548D-03 + Coeff: -0.271D+00 0.126D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=7.18D-08 MaxDP=2.03D-06 DE=-9.01D-10 OVMax= 2.72D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -398.712782062488 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 1.29D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -398.712782062488 IErMin= 9 ErrMin= 1.29D-07 + ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-13 BMatP= 7.03D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-05-0.178D-04 0.535D-04 0.756D-03-0.366D-02 0.572D-02 + Coeff-Com: 0.335D-01-0.426D+00 0.139D+01 + Coeff: -0.169D-05-0.178D-04 0.535D-04 0.756D-03-0.366D-02 0.572D-02 + Coeff: 0.335D-01-0.426D+00 0.139D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=1.82D-08 MaxDP=3.41D-07 DE=-2.11D-11 OVMax= 8.08D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -398.712782062489 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.11D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -398.712782062489 IErMin=10 ErrMin= 1.11D-08 + ErrMax= 1.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-15 BMatP= 4.01D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-06 0.223D-05-0.662D-05-0.123D-03 0.602D-03-0.117D-02 + Coeff-Com: -0.540D-02 0.877D-01-0.327D+00 0.124D+01 + Coeff: 0.290D-06 0.223D-05-0.662D-05-0.123D-03 0.602D-03-0.117D-02 + Coeff: -0.540D-02 0.877D-01-0.327D+00 0.124D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=2.14D-09 MaxDP=3.05D-08 DE=-1.93D-12 OVMax= 6.14D-08 + + SCF Done: E(ROHF) = -398.712782062 A.U. after 10 cycles + NFock= 10 Conv=0.21D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.986836988163D+02 PE=-9.751913192954D+02 EE= 1.649352773175D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 02:46:23 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.82D-04 + Largest core mixing into a valence orbital is 1.43D-04 + Largest valence mixing into a core orbital is 4.82D-04 + Largest core mixing into a valence orbital is 1.43D-04 + Range of M.O.s used for correlation: 6 62 + NBasis= 62 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 + Singles contribution to E2= -0.2589177192D-15 + Leave Link 801 at Wed Mar 27 02:46:24 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33244218 + LASXX= 88542 LTotXX= 88542 LenRXX= 183223 + LTotAB= 94681 MaxLAS= 395352 LenRXY= 0 + NonZer= 271765 LenScr= 786432 LnRSAI= 395352 + LnScr1= 1179648 LExtra= 0 Total= 2544655 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33244218 + LASXX= 88542 LTotXX= 88542 LenRXX= 170379 + LTotAB= 81837 MaxLAS= 395352 LenRXY= 0 + NonZer= 258921 LenScr= 720896 LnRSAI= 395352 + LnScr1= 1179648 LExtra= 0 Total= 2466275 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8555518444D-02 E2= -0.1964070445D-01 + alpha-beta T2 = 0.5863236289D-01 E2= -0.1514805238D+00 + beta-beta T2 = 0.8555518444D-02 E2= -0.1964070445D-01 + ANorm= 0.1037180505D+01 + E2 = -0.1907619327D+00 EUMP2 = -0.39890354399520D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.39871278206D+03 E(PMP2)= -0.39890354400D+03 + Leave Link 804 at Wed Mar 27 02:46:25 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3855107. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.28430570D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.5375918D-02 conv= 1.00D-05. + RLE energy= -0.1855020793 + E3= -0.23021575D-01 EROMP3= -0.39892656557D+03 + E4(SDQ)= -0.11543220D-02 ROMP4(SDQ)= -0.39892771989D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18535294 E(Corr)= -398.89813500 + NORM(A)= 0.10348488D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0927161D-01 conv= 1.00D-05. + RLE energy= -0.1918719770 + DE(Corr)= -0.20795969 E(CORR)= -398.92074175 Delta=-2.26D-02 + NORM(A)= 0.10374845D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6497603D-01 conv= 1.00D-05. + RLE energy= -0.2041295519 + DE(Corr)= -0.20936604 E(CORR)= -398.92214811 Delta=-1.41D-03 + NORM(A)= 0.10434356D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.8097064D-02 conv= 1.00D-05. + RLE energy= -0.2129960448 + DE(Corr)= -0.21216777 E(CORR)= -398.92494983 Delta=-2.80D-03 + NORM(A)= 0.10485381D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2686199D-02 conv= 1.00D-05. + RLE energy= -0.2144050500 + DE(Corr)= -0.21432277 E(CORR)= -398.92710483 Delta=-2.16D-03 + NORM(A)= 0.10494267D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3913708D-03 conv= 1.00D-05. + RLE energy= -0.2147194454 + DE(Corr)= -0.21464648 E(CORR)= -398.92742854 Delta=-3.24D-04 + NORM(A)= 0.10496236D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.1949155D-04 conv= 1.00D-05. + RLE energy= -0.2147191946 + DE(Corr)= -0.21471959 E(CORR)= -398.92750166 Delta=-7.31D-05 + NORM(A)= 0.10496246D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.6523274D-05 conv= 1.00D-05. + RLE energy= -0.2147196711 + DE(Corr)= -0.21471952 E(CORR)= -398.92750158 Delta= 7.58D-08 + NORM(A)= 0.10496249D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8206955D-05 conv= 1.00D-05. + RLE energy= -0.2147194716 + DE(Corr)= -0.21471947 E(CORR)= -398.92750153 Delta= 4.67D-08 + NORM(A)= 0.10496250D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.3877208D-06 conv= 1.00D-05. + RLE energy= -0.2147195280 + DE(Corr)= -0.21471952 E(CORR)= -398.92750159 Delta=-5.39D-08 + NORM(A)= 0.10496250D+01 + CI/CC converged in 10 iterations to DelEn=-5.39D-08 Conv= 1.00D-07 ErrA1= 4.39D-06 Conv= 1.00D-05 + Largest amplitude= 4.60D-02 + Time for triples= 76.89 seconds. + T4(CCSD)= -0.80012255D-02 + T5(CCSD)= 0.12153183D-03 + CCSD(T)= -0.39893538128D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 02:59:53 2019, MaxMem= 33554432 cpu: 81.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) + (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) + (A2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) + (A1) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) + (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) + (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -91.96375 -8.96661 -6.64785 -6.64707 -6.64581 + Alpha occ. eigenvalues -- -0.97825 -0.58624 -0.49898 -0.38398 + Alpha virt. eigenvalues -- 0.12841 0.15169 0.29622 0.36132 0.43966 + Alpha virt. eigenvalues -- 0.44616 0.47626 0.50313 0.51223 0.52772 + Alpha virt. eigenvalues -- 0.63645 0.80640 0.86009 1.01215 1.02880 + Alpha virt. eigenvalues -- 1.08349 1.11757 1.38808 1.42418 1.79251 + Alpha virt. eigenvalues -- 1.80550 1.82020 1.88137 1.89554 1.94565 + Alpha virt. eigenvalues -- 2.04074 2.08377 2.13427 2.13712 2.20398 + Alpha virt. eigenvalues -- 2.21685 2.30846 2.57293 2.83591 2.86725 + Alpha virt. eigenvalues -- 2.97294 3.46474 3.51747 3.54293 3.67440 + Alpha virt. eigenvalues -- 3.94467 3.94567 3.97075 3.97444 4.07863 + Alpha virt. eigenvalues -- 4.28003 4.29159 4.31172 4.58483 4.60174 + Alpha virt. eigenvalues -- 4.60367 5.18676 6.22562 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -91.96375 -8.96661 -6.64785 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0.00000 0.00000 0.00000 0.00000 + 59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 5PY 0.00065 + 57 5PZ 0.00000 0.00052 + 58 6D 0 0.00000 0.00000 0.00001 + 59 6D+1 0.00000 0.00000 0.00000 0.00001 + 60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002 + 61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 + 61 6D+2 0.00001 + 62 6D-2 0.00000 0.00001 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 1.99997 0.99999 0.99999 0.00000 + 2 2S 1.91670 0.95835 0.95835 0.00000 + 3 3S 1.07922 0.53961 0.53961 0.00000 + 4 4S 0.17847 0.08923 0.08923 0.00000 + 5 5S 0.62271 0.31135 0.31135 0.00000 + 6 6PX 1.95831 0.97916 0.97916 0.00000 + 7 6PY 1.94904 0.97452 0.97452 0.00000 + 8 6PZ 1.95261 0.97631 0.97631 0.00000 + 9 7PX 0.98538 0.49269 0.49269 0.00000 + 10 7PY 0.63049 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0.00034 0.00017 0.00017 0.00000 + 59 6D+1 0.00036 0.00018 0.00018 0.00000 + 60 6D-1 0.00055 0.00027 0.00027 0.00000 + 61 6D+2 0.00039 0.00019 0.00019 0.00000 + 62 6D-2 0.00039 0.00020 0.00020 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 S 15.483995 0.362706 0.362706 + 2 H 0.362706 0.547937 -0.015347 + 3 H 0.362706 -0.015347 0.547937 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 S 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 S -0.209408 0.000000 + 2 H 0.104704 0.000000 + 3 H 0.104704 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 0.000000 + Electronic spatial extent (au): = 43.8401 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.1549 Tot= 1.1549 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.6653 YY= -12.2516 ZZ= -13.5883 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.4969 YY= 1.9168 ZZ= 0.5801 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5226 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3804 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.1921 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -23.6042 YYYY= -22.0631 ZZZZ= -24.0146 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.0603 XXZZ= -8.2441 YYZZ= -6.4318 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.285956109908D+01 E-N=-9.751913194540D+02 KE= 3.986836988163D+02 + Symmetry A1 KE= 3.223496480470D+02 + Symmetry A2 KE= 2.843836495170D-33 + Symmetry B1 KE= 3.858619523934D+01 + Symmetry B2 KE= 3.774785553004D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -91.963751 121.178021 + 2 (A1)--O -8.966612 18.707236 + 3 (B2)--O -6.647846 17.570579 + 4 (A1)--O -6.647066 17.586552 + 5 (B1)--O -6.645808 17.615275 + 6 (A1)--O -0.978250 2.032832 + 7 (B2)--O -0.586243 1.303348 + 8 (A1)--O -0.498975 1.670182 + 9 (B1)--O -0.383982 1.677823 + 10 (A1)--V 0.128407 0.671320 + 11 (B2)--V 0.151693 0.850779 + 12 (B2)--V 0.296225 0.568972 + 13 (A1)--V 0.361324 0.793365 + 14 (B1)--V 0.439657 1.234729 + 15 (A1)--V 0.446158 1.291940 + 16 (A1)--V 0.476264 1.152207 + 17 (A2)--V 0.503135 0.996876 + 18 (B1)--V 0.512228 1.015660 + 19 (B2)--V 0.527716 1.554958 + 20 (A1)--V 0.636447 1.974584 + 21 (A1)--V 0.806404 1.308014 + 22 (B2)--V 0.860094 1.331350 + 23 (A2)--V 1.012146 1.262551 + 24 (B2)--V 1.028796 1.381467 + 25 (B1)--V 1.083490 1.378427 + 26 (A1)--V 1.117572 1.512711 + 27 (B2)--V 1.388075 1.991136 + 28 (A1)--V 1.424181 2.517034 + 29 (A1)--V 1.792507 3.064215 + 30 (A2)--V 1.805501 3.166844 + 31 (B1)--V 1.820205 3.163842 + 32 (A1)--V 1.881369 3.366224 + 33 (B1)--V 1.895540 2.460493 + 34 (B2)--V 1.945647 3.581871 + 35 (B2)--V 2.040737 2.959714 + 36 (A1)--V 2.083765 3.784385 + 37 (B2)--V 2.134269 3.799063 + 38 (B1)--V 2.137115 3.334583 + 39 (A2)--V 2.203981 2.866571 + 40 (A1)--V 2.216846 3.394593 + 41 (B1)--V 2.308463 7.138955 + 42 (A1)--V 2.572926 6.916365 + 43 (A1)--V 2.835914 4.127993 + 44 (B2)--V 2.867246 4.662572 + 45 (B2)--V 2.972938 6.395615 + 46 (A2)--V 3.464743 3.778036 + 47 (A1)--V 3.517466 3.889459 + 48 (B2)--V 3.542929 3.941701 + 49 (B1)--V 3.674404 4.015987 + 50 (B2)--V 3.944669 4.504074 + 51 (B1)--V 3.945666 4.586195 + 52 (A2)--V 3.970749 4.609352 + 53 (A1)--V 3.974440 4.984407 + 54 (A1)--V 4.078627 7.269670 + 55 (B2)--V 4.280029 4.742528 + 56 (A2)--V 4.291589 4.720304 + 57 (B1)--V 4.311721 4.734216 + 58 (A1)--V 4.584831 6.212105 + 59 (B2)--V 4.601738 5.419824 + 60 (A1)--V 4.603666 5.633223 + 61 (B2)--V 5.186760 6.150846 + 62 (A1)--V 6.225617 10.241386 + Total kinetic energy from orbitals= 3.986836988163D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 02:59:53 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2S1\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1.34531822 + ,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version=ES64L-G0 + 9RevD.01\State=1-A1\HF=-398.7127821\MP2=-398.903544\MP3=-398.9265656\P + UHF=-398.7127821\PMP2-0=-398.903544\MP4SDQ=-398.9277199\CCSD=-398.9275 + 016\CCSD(T)=-398.9353813\RMSD=2.135e-09\PG=C02V [C2(S1),SGV(H2)]\\@ + + + ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; + FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY + THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. + + -- TIMOTHY FERRIS, "GALAXIES" + Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. + File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 02:59:54 2019. diff --git a/G09/Molecules/VTZ/H2S.xyz b/G09/Molecules/VTZ/H2S.xyz new file mode 100644 index 0000000..efbb13f --- /dev/null +++ b/G09/Molecules/VTZ/H2S.xyz @@ -0,0 +1,8 @@ +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/G09/Molecules/VTZ/H3COH.inp b/G09/Molecules/VTZ/H3COH.inp new file mode 100644 index 0000000..d82d302 --- /dev/null +++ b/G09/Molecules/VTZ/H3COH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Molecules/VTZ/H3COH.out b/G09/Molecules/VTZ/H3COH.out new file mode 100644 index 0000000..f4d791a --- /dev/null +++ b/G09/Molecules/VTZ/H3COH.out @@ -0,0 +1,8274 @@ + Entering Gaussian System, Link 0=g09 + Input=H3COH.inp + Output=H3COH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192563.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192564. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 02:59:54 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 02:59:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Wed Mar 27 02:59:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 84 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 -0.087909850439 1.245358447892 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 -0.087909850439 1.245358447892 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 -0.087909850439 1.245358447892 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 -0.087909850439 1.245358447892 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 -0.087909850439 1.245358447892 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 -0.087909850439 1.245358447892 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom O2 Shell 11 S 7 bf 31 - 31 -0.087909850439 -1.429110438950 0.000000000000 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 12 S 6 bf 32 - 32 -0.087909850439 -1.429110438950 0.000000000000 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 13 S 1 bf 33 - 33 -0.087909850439 -1.429110438950 0.000000000000 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 14 S 1 bf 34 - 34 -0.087909850439 -1.429110438950 0.000000000000 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 15 P 3 bf 35 - 37 -0.087909850439 -1.429110438950 0.000000000000 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 16 P 1 bf 38 - 40 -0.087909850439 -1.429110438950 0.000000000000 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 17 P 1 bf 41 - 43 -0.087909850439 -1.429110438950 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 44 - 48 -0.087909850439 -1.429110438950 0.000000000000 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 19 D 1 bf 49 - 53 -0.087909850439 -1.429110438950 0.000000000000 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 20 F 1 bf 54 - 60 -0.087909850439 -1.429110438950 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 61 - 61 -2.064624975089 1.847465053989 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 22 S 1 bf 62 - 62 -2.064624975089 1.847465053989 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 63 - 63 -2.064624975089 1.847465053989 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 64 - 66 -2.064624975089 1.847465053989 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 67 - 69 -2.064624975089 1.847465053989 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 26 D 1 bf 70 - 74 -2.064624975089 1.847465053989 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 27 S 3 bf 75 - 75 1.641210976726 -1.985973206028 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 28 S 1 bf 76 - 76 1.641210976726 -1.985973206028 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 29 S 1 bf 77 - 77 1.641210976726 -1.985973206028 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 78 - 80 1.641210976726 -1.985973206028 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 31 P 1 bf 81 - 83 1.641210976726 -1.985973206028 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 32 D 1 bf 84 - 88 1.641210976726 -1.985973206028 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 33 S 3 bf 89 - 89 0.827075952253 2.049620488145 1.685197975052 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 34 S 1 bf 90 - 90 0.827075952253 2.049620488145 1.685197975052 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 35 S 1 bf 91 - 91 0.827075952253 2.049620488145 1.685197975052 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 36 P 1 bf 92 - 94 0.827075952253 2.049620488145 1.685197975052 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 37 P 1 bf 95 - 97 0.827075952253 2.049620488145 1.685197975052 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 38 D 1 bf 98 - 102 0.827075952253 2.049620488145 1.685197975052 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 39 S 3 bf 103 - 103 0.827075952253 2.049620488145 -1.685197975052 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 40 S 1 bf 104 - 104 0.827075952253 2.049620488145 -1.685197975052 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 41 S 1 bf 105 - 105 0.827075952253 2.049620488145 -1.685197975052 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 42 P 1 bf 106 - 108 0.827075952253 2.049620488145 -1.685197975052 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 43 P 1 bf 109 - 111 0.827075952253 2.049620488145 -1.685197975052 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 44 D 1 bf 112 - 116 0.827075952253 2.049620488145 -1.685197975052 + 0.1057000000D+01 0.1000000000D+01 + There are 85 symmetry adapted cartesian basis functions of A' symmetry. + There are 45 symmetry adapted cartesian basis functions of A" symmetry. + There are 74 symmetry adapted basis functions of A' symmetry. + There are 42 symmetry adapted basis functions of A" symmetry. + 116 basis functions, 172 primitive gaussians, 130 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 02:59:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 116 RedAO= T EigKep= 1.94D-03 NBF= 74 42 + NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 74 42 + Leave Link 302 at Wed Mar 27 02:59:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 02:59:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.267060349923 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") + (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') + (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") + (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") + (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') + (A') (A") (A') (A') (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Wed Mar 27 02:59:55 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + IVT= 71146 IEndB= 71146 NGot= 33554432 MDV= 33516957 + LenX= 33516957 LenY= 33499616 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + E= -114.965227029908 + DIIS: error= 3.37D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.965227029908 IErMin= 1 ErrMin= 3.37D-02 + ErrMax= 3.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-01 BMatP= 2.49D-01 + IDIUse=3 WtCom= 6.63D-01 WtEn= 3.37D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.569 Goal= None Shift= 0.000 + GapD= 0.569 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.39D-03 MaxDP=5.38D-02 OVMax= 1.02D-01 + + Cycle 2 Pass 0 IDiag 1: + RMSU= 2.38D-03 CP: 9.93D-01 + E= -115.064093627139 Delta-E= -0.098866597231 Rises=F Damp=F + DIIS: error= 1.84D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.064093627139 IErMin= 2 ErrMin= 1.84D-02 + ErrMax= 1.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-02 BMatP= 2.49D-01 + IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01 + Coeff-Com: 0.215D+00 0.785D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.176D+00 0.824D+00 + Gap= 0.619 Goal= None Shift= 0.000 + RMSDP=1.07D-03 MaxDP=2.98D-02 DE=-9.89D-02 OVMax= 4.38D-02 + + Cycle 3 Pass 0 IDiag 1: + RMSU= 5.66D-04 CP: 1.00D+00 6.25D-01 + E= -115.086550123843 Delta-E= -0.022456496704 Rises=F Damp=F + DIIS: error= 4.89D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.086550123843 IErMin= 3 ErrMin= 4.89D-03 + ErrMax= 4.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-03 BMatP= 3.63D-02 + IDIUse=3 WtCom= 9.51D-01 WtEn= 4.89D-02 + Coeff-Com: -0.191D-01 0.211D+00 0.808D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.181D-01 0.200D+00 0.818D+00 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=2.36D-04 MaxDP=6.90D-03 DE=-2.25D-02 OVMax= 1.22D-02 + + Cycle 4 Pass 0 IDiag 1: + RMSU= 1.26D-04 CP: 1.00D+00 7.00D-01 8.49D-01 + E= -115.088834394526 Delta-E= -0.002284270683 Rises=F Damp=F + DIIS: error= 8.34D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.088834394526 IErMin= 4 ErrMin= 8.34D-04 + ErrMax= 8.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-05 BMatP= 3.64D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.34D-03 + Coeff-Com: -0.797D-02 0.289D-01 0.195D+00 0.784D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.791D-02 0.287D-01 0.194D+00 0.786D+00 + Gap= 0.586 Goal= None Shift= 0.000 + RMSDP=4.89D-05 MaxDP=8.70D-04 DE=-2.28D-03 OVMax= 2.63D-03 + + Cycle 5 Pass 0 IDiag 1: + RMSU= 4.04D-05 CP: 1.00D+00 7.00D-01 8.97D-01 9.56D-01 + E= -115.088913055558 Delta-E= -0.000078661032 Rises=F Damp=F + DIIS: error= 2.65D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.088913055558 IErMin= 5 ErrMin= 2.65D-04 + ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-06 BMatP= 9.23D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 + Coeff-Com: 0.141D-02-0.175D-01-0.667D-01 0.102D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.141D-02-0.175D-01-0.666D-01 0.101D-01 0.107D+01 + Gap= 0.586 Goal= None Shift= 0.000 + RMSDP=2.15D-05 MaxDP=4.42D-04 DE=-7.87D-05 OVMax= 8.62D-04 + + Cycle 6 Pass 0 IDiag 1: + RMSU= 7.71D-06 CP: 1.00D+00 6.99D-01 9.09D-01 1.08D+00 1.26D+00 + E= -115.088920810525 Delta-E= -0.000007754966 Rises=F Damp=F + DIIS: error= 4.45D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.088920810525 IErMin= 6 ErrMin= 4.45D-05 + ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 5.16D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D-03-0.172D-02-0.883D-02-0.453D-01-0.751D-01 0.113D+01 + Coeff: 0.433D-03-0.172D-02-0.883D-02-0.453D-01-0.751D-01 0.113D+01 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=6.61D-06 MaxDP=1.20D-04 DE=-7.75D-06 OVMax= 2.83D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -115.088921049613 Delta-E= -0.000000239088 Rises=F Damp=F + DIIS: error= 8.62D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -115.088921049613 IErMin= 1 ErrMin= 8.62D-06 + ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-09 BMatP= 8.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=6.61D-06 MaxDP=1.20D-04 DE=-2.39D-07 OVMax= 5.47D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 9.59D-07 CP: 1.00D+00 + E= -115.088921067672 Delta-E= -0.000000018059 Rises=F Damp=F + DIIS: error= 4.25D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.088921067672 IErMin= 2 ErrMin= 4.25D-06 + ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 8.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.255D+00 0.125D+01 + Coeff: -0.255D+00 0.125D+01 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=5.29D-07 MaxDP=1.34D-05 DE=-1.81D-08 OVMax= 3.46D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.88D-07 CP: 1.00D+00 1.51D+00 + E= -115.088921071543 Delta-E= -0.000000003871 Rises=F Damp=F + DIIS: error= 2.48D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.088921071543 IErMin= 3 ErrMin= 2.48D-06 + ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 1.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.276D+00 0.421D+00 0.855D+00 + Coeff: -0.276D+00 0.421D+00 0.855D+00 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=2.17D-07 MaxDP=5.81D-06 DE=-3.87D-09 OVMax= 1.22D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 9.05D-08 CP: 1.00D+00 1.72D+00 9.56D-01 + E= -115.088921072142 Delta-E= -0.000000000599 Rises=F Damp=F + DIIS: error= 2.32D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.088921072142 IErMin= 4 ErrMin= 2.32D-07 + ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 4.64D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.518D-01-0.118D+00-0.116D+00 0.118D+01 + Coeff: 0.518D-01-0.118D+00-0.116D+00 0.118D+01 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=3.54D-08 MaxDP=6.51D-07 DE=-5.99D-10 OVMax= 2.02D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 8.70D-09 CP: 1.00D+00 1.73D+00 1.03D+00 1.31D+00 + E= -115.088921072154 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 8.28D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.088921072154 IErMin= 5 ErrMin= 8.28D-08 + ErrMax= 8.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-13 BMatP= 6.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.140D-01-0.226D-01-0.383D-01 0.349D-01 0.101D+01 + Coeff: 0.140D-01-0.226D-01-0.383D-01 0.349D-01 0.101D+01 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=5.49D-09 MaxDP=9.45D-08 DE=-1.21D-11 OVMax= 3.37D-07 + + SCF Done: E(ROHF) = -115.088921072 A.U. after 11 cycles + NFock= 11 Conv=0.55D-08 -V/T= 2.0014 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.149225622275D+02 PE=-3.518290141534D+02 EE= 8.150561287238D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 03:00:06 2019, MaxMem= 33554432 cpu: 9.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.99D-04 + Largest core mixing into a valence orbital is 2.43D-05 + Largest valence mixing into a core orbital is 1.99D-04 + Largest core mixing into a valence orbital is 2.43D-05 + Range of M.O.s used for correlation: 3 116 + NBasis= 116 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 114 NOA= 7 NOB= 7 NVA= 107 NVB= 107 + + **** Warning!!: The largest alpha MO coefficient is 0.11577102D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11577102D+02 + + Singles contribution to E2= -0.4117387632D-13 + Leave Link 801 at Wed Mar 27 03:00:07 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33001758 + LASXX= 2487893 LTotXX= 2487893 LenRXX= 5057072 + LTotAB= 2569179 MaxLAS= 5619516 LenRXY= 0 + NonZer= 7544965 LenScr= 11796480 LnRSAI= 5619516 + LnScr1= 8912896 LExtra= 0 Total= 31385964 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33001758 + LASXX= 2487893 LTotXX= 2487893 LenRXX= 4751247 + LTotAB= 2263354 MaxLAS= 5619516 LenRXY= 0 + NonZer= 7239140 LenScr= 11534336 LnRSAI= 5619516 + LnScr1= 8912896 LExtra= 0 Total= 30817995 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1327168249D-01 E2= -0.4911042183D-01 + alpha-beta T2 = 0.8494236892D-01 E2= -0.3301800236D+00 + beta-beta T2 = 0.1327168249D-01 E2= -0.4911042183D-01 + ANorm= 0.1054270238D+01 + E2 = -0.4284008672D+00 EUMP2 = -0.11551732193938D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11508892107D+03 E(PMP2)= -0.11551732194D+03 + Leave Link 804 at Wed Mar 27 03:00:15 2019, MaxMem= 33554432 cpu: 7.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Would need an additional 1253634 words for in-memory AO integral storage. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T ISym2E=-1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + MP4(R+Q)= 0.23095086D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.8068143D-02 conv= 1.00D-05. + RLE energy= -0.4207016377 + E3= -0.15254953D-01 EROMP3= -0.11553257689D+03 + E4(SDQ)= -0.38217434D-02 ROMP4(SDQ)= -0.11553639864D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.42056073 E(Corr)= -115.50948181 + NORM(A)= 0.10519610D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.3318479D-01 conv= 1.00D-05. + RLE energy= -0.4234052263 + DE(Corr)= -0.43543325 E(CORR)= -115.52435432 Delta=-1.49D-02 + NORM(A)= 0.10527353D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 3.6785291D-01 conv= 1.00D-05. + RLE energy= -0.4353355608 + DE(Corr)= -0.43716867 E(CORR)= -115.52608974 Delta=-1.74D-03 + NORM(A)= 0.10570397D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.9940328D-01 conv= 1.00D-05. + RLE energy= -0.4501770146 + DE(Corr)= -0.44165938 E(CORR)= -115.53058045 Delta=-4.49D-03 + NORM(A)= 0.10645040D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 5.5452348D-02 conv= 1.00D-05. + RLE energy= -0.4465250020 + DE(Corr)= -0.44840652 E(CORR)= -115.53732759 Delta=-6.75D-03 + NORM(A)= 0.10625945D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 8.5030876D-03 conv= 1.00D-05. + RLE energy= -0.4469860292 + DE(Corr)= -0.44677121 E(CORR)= -115.53569228 Delta= 1.64D-03 + NORM(A)= 0.10628542D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 8.1939278D-04 conv= 1.00D-05. + RLE energy= -0.4469808550 + DE(Corr)= -0.44698158 E(CORR)= -115.53590265 Delta=-2.10D-04 + NORM(A)= 0.10628559D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 3.3342732D-04 conv= 1.00D-05. + RLE energy= -0.4469821463 + DE(Corr)= -0.44698360 E(CORR)= -115.53590468 Delta=-2.03D-06 + NORM(A)= 0.10628555D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.1546899D-04 conv= 1.00D-05. + RLE energy= -0.4469820386 + DE(Corr)= -0.44698155 E(CORR)= -115.53590262 Delta= 2.05D-06 + NORM(A)= 0.10628558D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.6419860D-05 conv= 1.00D-05. + RLE energy= -0.4469817861 + DE(Corr)= -0.44698192 E(CORR)= -115.53590300 Delta=-3.76D-07 + NORM(A)= 0.10628559D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.7144589D-05 conv= 1.00D-05. + RLE energy= -0.4469818968 + DE(Corr)= -0.44698187 E(CORR)= -115.53590294 Delta= 5.54D-08 + NORM(A)= 0.10628560D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.7198816D-06 conv= 1.00D-05. + RLE energy= -0.4469819251 + DE(Corr)= -0.44698192 E(CORR)= -115.53590299 Delta=-4.69D-08 + NORM(A)= 0.10628560D+01 + CI/CC converged in 12 iterations to DelEn=-4.69D-08 Conv= 1.00D-07 ErrA1= 4.72D-06 Conv= 1.00D-05 + Largest amplitude= 2.28D-02 + Time for triples= 197.21 seconds. + T4(CCSD)= -0.15272837D-01 + T5(CCSD)= 0.46752645D-03 + CCSD(T)= -0.11555070830D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 03:15:38 2019, MaxMem= 33554432 cpu: 279.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") + (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") + (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") + (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") + (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") + (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') + (A') (A") (A') (A') (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.55358 -11.27120 -1.35586 -0.92145 -0.68887 + Alpha occ. eigenvalues -- -0.61660 -0.59124 -0.50054 -0.44826 + Alpha virt. eigenvalues -- 0.13829 0.17794 0.22047 0.22361 0.29150 + Alpha virt. eigenvalues -- 0.38719 0.40532 0.54481 0.58343 0.62016 + Alpha virt. eigenvalues -- 0.62446 0.63664 0.68960 0.70115 0.72019 + Alpha virt. eigenvalues -- 0.83162 0.86581 0.87036 0.92828 1.06697 + Alpha virt. eigenvalues -- 1.09880 1.17844 1.19041 1.26069 1.26972 + Alpha virt. eigenvalues -- 1.28010 1.36928 1.44345 1.48750 1.51958 + Alpha virt. eigenvalues -- 1.54314 1.58161 1.61740 1.76468 2.09228 + Alpha virt. eigenvalues -- 2.18085 2.20110 2.30424 2.32385 2.49224 + Alpha virt. eigenvalues -- 2.51204 2.58071 2.80099 2.94785 3.05744 + Alpha virt. eigenvalues -- 3.10445 3.11713 3.14440 3.22595 3.24074 + Alpha virt. eigenvalues -- 3.31099 3.31160 3.34029 3.38755 3.49621 + Alpha virt. eigenvalues -- 3.61315 3.63118 3.69369 3.70366 3.74463 + Alpha virt. eigenvalues -- 3.75777 3.80954 3.82717 3.90082 3.99723 + Alpha virt. eigenvalues -- 4.02075 4.11568 4.15543 4.16645 4.24162 + Alpha virt. eigenvalues -- 4.25061 4.28306 4.39412 4.43212 4.45816 + Alpha virt. eigenvalues -- 4.54927 4.57299 4.70689 4.76813 4.97803 + Alpha virt. eigenvalues -- 5.02263 5.03685 5.19486 5.25557 5.29842 + Alpha virt. eigenvalues -- 5.35771 5.40365 5.52442 5.52591 5.54329 + Alpha virt. eigenvalues -- 5.78633 5.94156 6.18572 6.20381 6.24114 + Alpha virt. eigenvalues -- 6.43793 6.64021 6.99000 7.12216 7.17419 + Alpha virt. eigenvalues -- 7.23313 7.35450 7.42561 7.59520 7.90942 + Alpha virt. eigenvalues -- 12.12646 13.61469 + Molecular Orbital Coefficients: + 1 2 3 4 5 + 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0.00167 0.00167 0.00000 + 16 8D-1 0.00711 0.00356 0.00356 0.00000 + 17 8D+2 0.00876 0.00438 0.00438 0.00000 + 18 8D-2 0.00442 0.00221 0.00221 0.00000 + 19 9D 0 0.00896 0.00448 0.00448 0.00000 + 20 9D+1 0.00619 0.00310 0.00310 0.00000 + 21 9D-1 0.01836 0.00918 0.00918 0.00000 + 22 9D+2 0.01989 0.00994 0.00994 0.00000 + 23 9D-2 0.01883 0.00941 0.00941 0.00000 + 24 10F 0 0.00117 0.00059 0.00059 0.00000 + 25 10F+1 0.00114 0.00057 0.00057 0.00000 + 26 10F-1 0.00149 0.00075 0.00075 0.00000 + 27 10F+2 0.00192 0.00096 0.00096 0.00000 + 28 10F-2 -0.00007 -0.00003 -0.00003 0.00000 + 29 10F+3 0.00186 0.00093 0.00093 0.00000 + 30 10F-3 0.00204 0.00102 0.00102 0.00000 + 31 2 O 1S 1.96236 0.98118 0.98118 0.00000 + 32 2S 0.98871 0.49435 0.49435 0.00000 + 33 3S 0.22881 0.11440 0.11440 0.00000 + 34 4S 0.57175 0.28588 0.28588 0.00000 + 35 5PX 0.39159 0.19579 0.19579 0.00000 + 36 5PY 0.35150 0.17575 0.17575 0.00000 + 37 5PZ 0.51226 0.25613 0.25613 0.00000 + 38 6PX 0.67962 0.33981 0.33981 0.00000 + 39 6PY 0.65205 0.32603 0.32603 0.00000 + 40 6PZ 0.84747 0.42374 0.42374 0.00000 + 41 7PX 0.32897 0.16448 0.16448 0.00000 + 42 7PY 0.32199 0.16100 0.16100 0.00000 + 43 7PZ 0.53870 0.26935 0.26935 0.00000 + 44 8D 0 0.00055 0.00028 0.00028 0.00000 + 45 8D+1 0.00014 0.00007 0.00007 0.00000 + 46 8D-1 0.00021 0.00011 0.00011 0.00000 + 47 8D+2 0.00181 0.00090 0.00090 0.00000 + 48 8D-2 0.00048 0.00024 0.00024 0.00000 + 49 9D 0 0.00407 0.00203 0.00203 0.00000 + 50 9D+1 0.00077 0.00039 0.00039 0.00000 + 51 9D-1 0.00278 0.00139 0.00139 0.00000 + 52 9D+2 0.01233 0.00617 0.00617 0.00000 + 53 9D-2 0.00408 0.00204 0.00204 0.00000 + 54 10F 0 0.00016 0.00008 0.00008 0.00000 + 55 10F+1 0.00025 0.00013 0.00013 0.00000 + 56 10F-1 0.00039 0.00019 0.00019 0.00000 + 57 10F+2 0.00009 0.00005 0.00005 0.00000 + 58 10F-2 0.00002 0.00001 0.00001 0.00000 + 59 10F+3 0.00016 0.00008 0.00008 0.00000 + 60 10F-3 0.00037 0.00019 0.00019 0.00000 + 61 3 H 1S 0.26920 0.13460 0.13460 0.00000 + 62 2S 0.51131 0.25566 0.25566 0.00000 + 63 3S 0.10428 0.05214 0.05214 0.00000 + 64 4PX 0.00657 0.00328 0.00328 0.00000 + 65 4PY 0.00118 0.00059 0.00059 0.00000 + 66 4PZ 0.00087 0.00044 0.00044 0.00000 + 67 5PX 0.00447 0.00223 0.00223 0.00000 + 68 5PY 0.00227 0.00114 0.00114 0.00000 + 69 5PZ 0.00958 0.00479 0.00479 0.00000 + 70 6D 0 0.00021 0.00010 0.00010 0.00000 + 71 6D+1 0.00067 0.00033 0.00033 0.00000 + 72 6D-1 0.00004 0.00002 0.00002 0.00000 + 73 6D+2 0.00056 0.00028 0.00028 0.00000 + 74 6D-2 0.00063 0.00032 0.00032 0.00000 + 75 4 H 1S 0.25426 0.12713 0.12713 0.00000 + 76 2S 0.39582 0.19791 0.19791 0.00000 + 77 3S 0.04044 0.02022 0.02022 0.00000 + 78 4PX 0.01197 0.00599 0.00599 0.00000 + 79 4PY 0.00410 0.00205 0.00205 0.00000 + 80 4PZ 0.00429 0.00214 0.00214 0.00000 + 81 5PX 0.01278 0.00639 0.00639 0.00000 + 82 5PY 0.01702 0.00851 0.00851 0.00000 + 83 5PZ 0.02968 0.01484 0.01484 0.00000 + 84 6D 0 0.00051 0.00026 0.00026 0.00000 + 85 6D+1 0.00296 0.00148 0.00148 0.00000 + 86 6D-1 0.00029 0.00014 0.00014 0.00000 + 87 6D+2 0.00197 0.00098 0.00098 0.00000 + 88 6D-2 0.00164 0.00082 0.00082 0.00000 + 89 5 H 1S 0.26856 0.13428 0.13428 0.00000 + 90 2S 0.53233 0.26616 0.26616 0.00000 + 91 3S 0.12205 0.06103 0.06103 0.00000 + 92 4PX 0.00204 0.00102 0.00102 0.00000 + 93 4PY 0.00159 0.00079 0.00079 0.00000 + 94 4PZ 0.00478 0.00239 0.00239 0.00000 + 95 5PX 0.00733 0.00367 0.00367 0.00000 + 96 5PY 0.00352 0.00176 0.00176 0.00000 + 97 5PZ 0.00510 0.00255 0.00255 0.00000 + 98 6D 0 0.00060 0.00030 0.00030 0.00000 + 99 6D+1 0.00054 0.00027 0.00027 0.00000 + 100 6D-1 0.00054 0.00027 0.00027 0.00000 + 101 6D+2 0.00020 0.00010 0.00010 0.00000 + 102 6D-2 0.00018 0.00009 0.00009 0.00000 + 103 6 H 1S 0.26856 0.13428 0.13428 0.00000 + 104 2S 0.53233 0.26616 0.26616 0.00000 + 105 3S 0.12205 0.06103 0.06103 0.00000 + 106 4PX 0.00204 0.00102 0.00102 0.00000 + 107 4PY 0.00159 0.00079 0.00079 0.00000 + 108 4PZ 0.00478 0.00239 0.00239 0.00000 + 109 5PX 0.00733 0.00367 0.00367 0.00000 + 110 5PY 0.00352 0.00176 0.00176 0.00000 + 111 5PZ 0.00510 0.00255 0.00255 0.00000 + 112 6D 0 0.00060 0.00030 0.00030 0.00000 + 113 6D+1 0.00054 0.00027 0.00027 0.00000 + 114 6D-1 0.00054 0.00027 0.00027 0.00000 + 115 6D+2 0.00020 0.00010 0.00010 0.00000 + 116 6D-2 0.00018 0.00009 0.00009 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.489194 0.317463 0.407926 -0.036636 0.414669 0.414669 + 2 O 0.317463 7.874118 -0.032645 0.337508 -0.045990 -0.045990 + 3 H 0.407926 -0.032645 0.609759 0.008540 -0.040870 -0.040870 + 4 H -0.036636 0.337508 0.008540 0.482609 -0.007147 -0.007147 + 5 H 0.414669 -0.045990 -0.040870 -0.007147 0.689304 -0.060625 + 6 H 0.414669 -0.045990 -0.040870 -0.007147 -0.060625 0.689304 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.007287 0.000000 + 2 O -0.404463 0.000000 + 3 H 0.088160 0.000000 + 4 H 0.222273 0.000000 + 5 H 0.050659 0.000000 + 6 H 0.050659 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.182191 0.000000 + 2 O -0.182191 0.000000 + Electronic spatial extent (au): = 84.1463 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4403 Y= 1.0216 Z= 0.0000 Tot= 1.7658 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.6141 YY= -13.2430 ZZ= -13.6519 + XY= -2.1189 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.2223 YY= -0.4067 ZZ= -0.8156 + XY= -2.1189 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2325 YYY= -3.7400 ZZZ= 0.0000 XYY= 2.3474 + XXY= -2.3650 XXZ= 0.0000 XZZ= 0.6504 YZZ= -0.3951 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.7498 YYYY= -61.8325 ZZZZ= -19.5070 XXXY= -1.3101 + XXXZ= 0.0000 YYYX= -1.2628 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.1529 XXZZ= -6.8085 YYZZ= -13.8714 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9321 + N-N= 4.031191798138D+01 E-N=-3.518290122291D+02 KE= 1.149225622275D+02 + Symmetry A' KE= 1.083622901297D+02 + Symmetry A" KE= 6.560272097769D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.553579 29.192144 + 2 O -11.271196 16.023060 + 3 O -1.355864 2.537916 + 4 O -0.921452 1.500053 + 5 O -0.688873 1.615749 + 6 O -0.616603 1.307032 + 7 O -0.591244 1.656774 + 8 O -0.500538 1.655449 + 9 O -0.448265 1.973104 + 10 V 0.138291 0.448991 + 11 V 0.177941 0.570990 + 12 V 0.220468 0.466515 + 13 V 0.223605 0.485458 + 14 V 0.291495 0.758271 + 15 V 0.387188 0.621205 + 16 V 0.405321 0.651531 + 17 V 0.544809 1.545061 + 18 V 0.583433 1.818388 + 19 V 0.620157 1.370458 + 20 V 0.624456 1.344845 + 21 V 0.636643 1.537415 + 22 V 0.689599 1.587730 + 23 V 0.701149 1.214381 + 24 V 0.720188 1.388517 + 25 V 0.831617 1.675429 + 26 V 0.865809 1.100736 + 27 V 0.870363 1.320146 + 28 V 0.928278 1.280471 + 29 V 1.066973 1.233128 + 30 V 1.098800 1.369036 + 31 V 1.178443 1.588476 + 32 V 1.190408 1.541165 + 33 V 1.260691 1.612696 + 34 V 1.269723 1.739215 + 35 V 1.280100 2.236292 + 36 V 1.369284 1.730889 + 37 V 1.443452 1.903589 + 38 V 1.487504 2.004298 + 39 V 1.519579 2.077274 + 40 V 1.543136 2.171946 + 41 V 1.581614 2.426548 + 42 V 1.617404 2.886138 + 43 V 1.764678 3.087422 + 44 V 2.092283 2.653660 + 45 V 2.180854 2.808484 + 46 V 2.201105 2.815288 + 47 V 2.304242 3.415663 + 48 V 2.323850 3.097636 + 49 V 2.492242 3.434311 + 50 V 2.512042 3.478667 + 51 V 2.580710 3.816431 + 52 V 2.800990 4.431215 + 53 V 2.947852 4.642460 + 54 V 3.057439 4.603779 + 55 V 3.104453 3.619452 + 56 V 3.117131 4.277848 + 57 V 3.144396 3.914429 + 58 V 3.225947 4.078000 + 59 V 3.240743 3.940713 + 60 V 3.310990 4.731725 + 61 V 3.311596 4.606416 + 62 V 3.340292 4.880032 + 63 V 3.387549 4.816898 + 64 V 3.496205 4.389762 + 65 V 3.613153 4.020372 + 66 V 3.631184 4.802886 + 67 V 3.693695 4.629156 + 68 V 3.703665 4.664811 + 69 V 3.744629 4.563991 + 70 V 3.757772 4.333806 + 71 V 3.809535 4.572936 + 72 V 3.827174 4.859607 + 73 V 3.900816 4.694950 + 74 V 3.997234 4.513066 + 75 V 4.020753 4.532045 + 76 V 4.115676 4.939761 + 77 V 4.155432 5.640089 + 78 V 4.166447 5.772344 + 79 V 4.241624 4.701849 + 80 V 4.250607 4.813391 + 81 V 4.283057 4.870941 + 82 V 4.394118 4.793747 + 83 V 4.432116 4.880055 + 84 V 4.458158 5.706165 + 85 V 4.549267 5.299582 + 86 V 4.572993 5.273504 + 87 V 4.706895 7.136899 + 88 V 4.768131 6.644034 + 89 V 4.978027 6.341573 + 90 V 5.022634 7.028441 + 91 V 5.036846 5.868198 + 92 V 5.194859 7.337348 + 93 V 5.255569 6.895324 + 94 V 5.298417 6.175005 + 95 V 5.357713 6.591488 + 96 V 5.403653 5.941754 + 97 V 5.524418 6.209313 + 98 V 5.525908 6.572079 + 99 V 5.543295 6.344330 + 100 V 5.786333 7.602482 + 101 V 5.941559 6.912368 + 102 V 6.185717 7.317943 + 103 V 6.203808 7.534987 + 104 V 6.241137 7.372394 + 105 V 6.437928 7.611054 + 106 V 6.640211 8.983038 + 107 V 6.990005 9.130173 + 108 V 7.122157 8.623834 + 109 V 7.174186 9.125248 + 110 V 7.233127 9.560118 + 111 V 7.354495 9.484851 + 112 V 7.425608 10.212100 + 113 V 7.595196 9.800120 + 114 V 7.909420 10.722937 + 115 V 12.126463 30.940403 + 116 V 13.614689 31.340317 + Total kinetic energy from orbitals= 1.149225622275D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 03:15:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H4O1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1, + 1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1. + ,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.10 + 037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF= + -115.0889211\MP2=-115.5173219\MP3=-115.5325769\PUHF=-115.0889211\PMP2- + 0=-115.5173219\MP4SDQ=-115.5363986\CCSD=-115.535903\CCSD(T)=-115.55070 + 83\RMSD=5.494e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ + + + SIGN SEEN IN A RESTAURANT- + WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. + Job cpu time: 0 days 0 hours 4 minutes 59.0 seconds. + File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 03:15:38 2019. diff --git a/G09/Molecules/VTZ/H3COH.xyz b/G09/Molecules/VTZ/H3COH.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Molecules/VTZ/H3COH.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Molecules/VTZ/H3CSH.inp b/G09/Molecules/VTZ/H3CSH.inp new file mode 100644 index 0000000..7b63587 --- /dev/null +++ b/G09/Molecules/VTZ/H3CSH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Molecules/VTZ/H3CSH.out b/G09/Molecules/VTZ/H3CSH.out new file mode 100644 index 0000000..1f2c6cb --- /dev/null +++ b/G09/Molecules/VTZ/H3CSH.out @@ -0,0 +1,8688 @@ + Entering Gaussian System, Link 0=g09 + Input=H3CSH.inp + Output=H3CSH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192703.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192705. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 03:15:38 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 03:15:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Wed Mar 27 03:15:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 118 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 -0.090635670085 2.193060453655 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 -0.090635670085 2.193060453655 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 -0.090635670085 2.193060453655 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 -0.090635670085 2.193060453655 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 -0.090635670085 2.193060453655 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 -0.090635670085 2.193060453655 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom S2 Shell 11 S 11 bf 31 - 31 -0.090635670085 -1.263985693276 0.000000000000 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S2 Shell 12 S 9 bf 32 - 32 -0.090635670085 -1.263985693276 0.000000000000 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S2 Shell 13 S 8 bf 33 - 33 -0.090635670085 -1.263985693276 0.000000000000 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S2 Shell 14 S 1 bf 34 - 34 -0.090635670085 -1.263985693276 0.000000000000 + 0.7767000000D+00 0.1000000000D+01 + Atom S2 Shell 15 S 1 bf 35 - 35 -0.090635670085 -1.263985693276 0.000000000000 + 0.1322000000D+00 0.1000000000D+01 + Atom S2 Shell 16 P 6 bf 36 - 38 -0.090635670085 -1.263985693276 0.000000000000 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S2 Shell 17 P 6 bf 39 - 41 -0.090635670085 -1.263985693276 0.000000000000 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S2 Shell 18 P 1 bf 42 - 44 -0.090635670085 -1.263985693276 0.000000000000 + 0.8688000000D+00 0.1000000000D+01 + Atom S2 Shell 19 P 1 bf 45 - 47 -0.090635670085 -1.263985693276 0.000000000000 + 0.1098000000D+00 0.1000000000D+01 + Atom S2 Shell 20 D 1 bf 48 - 52 -0.090635670085 -1.263985693276 0.000000000000 + 0.2690000000D+00 0.1000000000D+01 + Atom S2 Shell 21 D 1 bf 53 - 57 -0.090635670085 -1.263985693276 0.000000000000 + 0.8190000000D+00 0.1000000000D+01 + Atom S2 Shell 22 F 1 bf 58 - 64 -0.090635670085 -1.263985693276 0.000000000000 + 0.5570000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 3 bf 65 - 65 2.433116402610 -1.578496271018 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 24 S 1 bf 66 - 66 2.433116402610 -1.578496271018 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 25 S 1 bf 67 - 67 2.433116402610 -1.578496271018 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 26 P 1 bf 68 - 70 2.433116402610 -1.578496271018 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 27 P 1 bf 71 - 73 2.433116402610 -1.578496271018 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 28 D 1 bf 74 - 78 2.433116402610 -1.578496271018 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 29 S 3 bf 79 - 79 -2.072954395657 2.762352079608 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 30 S 1 bf 80 - 80 -2.072954395657 2.762352079608 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 31 S 1 bf 81 - 81 -2.072954395657 2.762352079608 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 32 P 1 bf 82 - 84 -2.072954395657 2.762352079608 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 33 P 1 bf 85 - 87 -2.072954395657 2.762352079608 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 34 D 1 bf 88 - 92 -2.072954395657 2.762352079608 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 35 S 3 bf 93 - 93 0.816911367463 2.940776280946 1.692778433249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 36 S 1 bf 94 - 94 0.816911367463 2.940776280946 1.692778433249 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 37 S 1 bf 95 - 95 0.816911367463 2.940776280946 1.692778433249 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 38 P 1 bf 96 - 98 0.816911367463 2.940776280946 1.692778433249 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 39 P 1 bf 99 - 101 0.816911367463 2.940776280946 1.692778433249 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 40 D 1 bf 102 - 106 0.816911367463 2.940776280946 1.692778433249 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 41 S 3 bf 107 - 107 0.816911367463 2.940776280946 -1.692778433249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 42 S 1 bf 108 - 108 0.816911367463 2.940776280946 -1.692778433249 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 43 S 1 bf 109 - 109 0.816911367463 2.940776280946 -1.692778433249 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 44 P 1 bf 110 - 112 0.816911367463 2.940776280946 -1.692778433249 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 45 P 1 bf 113 - 115 0.816911367463 2.940776280946 -1.692778433249 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 46 D 1 bf 116 - 120 0.816911367463 2.940776280946 -1.692778433249 + 0.1057000000D+01 0.1000000000D+01 + There are 88 symmetry adapted cartesian basis functions of A' symmetry. + There are 46 symmetry adapted cartesian basis functions of A" symmetry. + There are 77 symmetry adapted basis functions of A' symmetry. + There are 43 symmetry adapted basis functions of A" symmetry. + 120 basis functions, 214 primitive gaussians, 134 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 03:15:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 120 RedAO= T EigKep= 1.79D-03 NBF= 77 43 + NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 77 43 + Leave Link 302 at Wed Mar 27 03:15:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 03:15:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.525842947718 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") + (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Wed Mar 27 03:15:39 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + IVT= 74374 IEndB= 74374 NGot= 33554432 MDV= 33514789 + LenX= 33514789 LenY= 33496392 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + E= -437.636844254376 + DIIS: error= 5.13D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.636844254376 IErMin= 1 ErrMin= 5.13D-02 + ErrMax= 5.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-01 BMatP= 2.33D-01 + IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.577 Goal= None Shift= 0.000 + GapD= 0.577 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.34D-03 MaxDP=6.65D-02 OVMax= 1.30D-01 + + Cycle 2 Pass 0 IDiag 1: + RMSU= 2.34D-03 CP: 1.00D+00 + E= -437.733906298725 Delta-E= -0.097062044349 Rises=F Damp=F + DIIS: error= 1.78D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.733906298725 IErMin= 2 ErrMin= 1.78D-02 + ErrMax= 1.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-02 BMatP= 2.33D-01 + IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01 + Coeff-Com: 0.174D+00 0.826D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.143D+00 0.857D+00 + Gap= 0.490 Goal= None Shift= 0.000 + RMSDP=8.31D-04 MaxDP=2.85D-02 DE=-9.71D-02 OVMax= 5.15D-02 + + Cycle 3 Pass 0 IDiag 1: + RMSU= 5.87D-04 CP: 1.01D+00 7.50D-01 + E= -437.753962473054 Delta-E= -0.020056174329 Rises=F Damp=F + DIIS: error= 4.73D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.753962473054 IErMin= 3 ErrMin= 4.73D-03 + ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 2.32D-02 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02 + Coeff-Com: -0.182D-01 0.203D+00 0.815D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.173D-01 0.194D+00 0.824D+00 + Gap= 0.483 Goal= None Shift= 0.000 + RMSDP=2.36D-04 MaxDP=7.78D-03 DE=-2.01D-02 OVMax= 1.53D-02 + + Cycle 4 Pass 0 IDiag 1: + RMSU= 1.31D-04 CP: 1.01D+00 8.21D-01 8.20D-01 + E= -437.756193303408 Delta-E= -0.002230830354 Rises=F Damp=F + DIIS: error= 5.28D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.756193303408 IErMin= 4 ErrMin= 5.28D-04 + ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.14D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03 + Coeff-Com: -0.423D-03-0.399D-01-0.639D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.420D-03-0.397D-01-0.635D-01 0.110D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=4.40D-05 MaxDP=8.20D-04 DE=-2.23D-03 OVMax= 2.64D-03 + + Cycle 5 Pass 0 IDiag 1: + RMSU= 3.05D-05 CP: 1.01D+00 8.23D-01 8.55D-01 1.18D+00 + E= -437.756240189124 Delta-E= -0.000046885716 Rises=F Damp=F + DIIS: error= 1.26D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.756240189124 IErMin= 5 ErrMin= 1.26D-04 + ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 2.39D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 + Coeff-Com: 0.796D-03-0.101D-01-0.419D-01-0.903D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.795D-03-0.101D-01-0.418D-01-0.902D-01 0.114D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=1.71D-05 MaxDP=4.67D-04 DE=-4.69D-05 OVMax= 8.89D-04 + + Cycle 6 Pass 0 IDiag 1: + RMSU= 6.05D-06 CP: 1.01D+00 8.24D-01 8.60D-01 1.28D+00 1.29D+00 + E= -437.756244221647 Delta-E= -0.000004032523 Rises=F Damp=F + DIIS: error= 2.39D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.756244221647 IErMin= 6 ErrMin= 2.39D-05 + ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-08 BMatP= 1.45D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03 0.173D-02 0.338D-02-0.386D-01-0.852D-01 0.112D+01 + Coeff: 0.113D-03 0.173D-02 0.338D-02-0.386D-01-0.852D-01 0.112D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=4.32D-06 MaxDP=8.16D-05 DE=-4.03D-06 OVMax= 1.99D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -437.756243622605 Delta-E= 0.000000599043 Rises=F Damp=F + DIIS: error= 6.21D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.756243622605 IErMin= 1 ErrMin= 6.21D-06 + ErrMax= 6.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 4.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=4.32D-06 MaxDP=8.16D-05 DE= 5.99D-07 OVMax= 4.61D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 9.36D-07 CP: 1.00D+00 + E= -437.756243633994 Delta-E= -0.000000011390 Rises=F Damp=F + DIIS: error= 2.42D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.756243633994 IErMin= 2 ErrMin= 2.42D-06 + ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-10 BMatP= 4.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.415D+00 0.142D+01 + Coeff: -0.415D+00 0.142D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=5.79D-07 MaxDP=1.25D-05 DE=-1.14D-08 OVMax= 3.34D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.72D-07 CP: 1.00D+00 1.59D+00 + E= -437.756243636990 Delta-E= -0.000000002995 Rises=F Damp=F + DIIS: error= 8.24D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.756243636990 IErMin= 3 ErrMin= 8.24D-07 + ErrMax= 8.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 7.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D+00 0.123D+00 0.104D+01 + Coeff: -0.160D+00 0.123D+00 0.104D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=1.79D-07 MaxDP=3.61D-06 DE=-3.00D-09 OVMax= 1.12D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.13D-08 CP: 1.00D+00 1.77D+00 1.21D+00 + E= -437.756243637259 Delta-E= -0.000000000270 Rises=F Damp=F + DIIS: error= 1.88D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.756243637259 IErMin= 4 ErrMin= 1.88D-07 + ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 8.00D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.484D-01-0.101D+00-0.146D+00 0.120D+01 + Coeff: 0.484D-01-0.101D+00-0.146D+00 0.120D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=3.33D-08 MaxDP=7.18D-07 DE=-2.70D-10 OVMax= 2.73D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.23D-08 CP: 1.00D+00 1.79D+00 1.32D+00 1.29D+00 + E= -437.756243637266 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 7.17D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.756243637266 IErMin= 5 ErrMin= 7.17D-08 + ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 3.23D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.140D-01-0.166D-01-0.805D-01 0.104D+00 0.980D+00 + Coeff: 0.140D-01-0.166D-01-0.805D-01 0.104D+00 0.980D+00 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=6.72D-09 MaxDP=1.42D-07 DE=-6.48D-12 OVMax= 4.02D-07 + + SCF Done: E(ROHF) = -437.756243637 A.U. after 11 cycles + NFock= 11 Conv=0.67D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.376488788218D+02 PE=-1.152263017595D+03 EE= 2.208119706787D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 03:15:53 2019, MaxMem= 33554432 cpu: 12.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.84D-04 + Largest core mixing into a valence orbital is 9.41D-05 + Largest valence mixing into a core orbital is 4.84D-04 + Largest core mixing into a valence orbital is 9.41D-05 + Range of M.O.s used for correlation: 7 120 + NBasis= 120 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 114 NOA= 7 NOB= 7 NVA= 107 NVB= 107 + + **** Warning!!: The largest alpha MO coefficient is 0.11691385D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11691385D+02 + + Singles contribution to E2= -0.4647979376D-13 + Leave Link 801 at Wed Mar 27 03:15:55 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 32966571 + LASXX= 2487893 LTotXX= 2487893 LenRXX= 5057072 + LTotAB= 2569179 MaxLAS= 5996970 LenRXY= 0 + NonZer= 7544965 LenScr= 11796480 LnRSAI= 5996970 + LnScr1= 9437184 LExtra= 0 Total= 32287706 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 32966571 + LASXX= 2487893 LTotXX= 2487893 LenRXX= 4751247 + LTotAB= 2263354 MaxLAS= 5996970 LenRXY= 0 + NonZer= 7239140 LenScr= 11534336 LnRSAI= 5996970 + LnScr1= 9437184 LExtra= 0 Total= 31719737 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1533888682D-01 E2= -0.3881406566D-01 + alpha-beta T2 = 0.1005388234D+00 E2= -0.2858156859D+00 + beta-beta T2 = 0.1533888682D-01 E2= -0.3881406566D-01 + ANorm= 0.1063586666D+01 + E2 = -0.3634438172D+00 EUMP2 = -0.43811968745447D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43775624364D+03 E(PMP2)= -0.43811968745D+03 + Leave Link 804 at Wed Mar 27 03:16:05 2019, MaxMem= 33554432 cpu: 9.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Would need an additional 6310330 words for in-memory AO integral storage. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T ISym2E=-1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + MP4(R+Q)= 0.41959833D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0474141D-01 conv= 1.00D-05. + RLE energy= -0.3539992620 + E3= -0.32263301D-01 EROMP3= -0.43815195076D+03 + E4(SDQ)= -0.17879756D-02 ROMP4(SDQ)= -0.43815373873D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.35374729 E(Corr)= -438.10999092 + NORM(A)= 0.10597879D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.7112041D-01 conv= 1.00D-05. + RLE energy= -0.3620976023 + DE(Corr)= -0.38543341 E(CORR)= -438.14167705 Delta=-3.17D-02 + NORM(A)= 0.10627635D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 3.7970226D-01 conv= 1.00D-05. + RLE energy= -0.3818691326 + DE(Corr)= -0.38771317 E(CORR)= -438.14395681 Delta=-2.28D-03 + NORM(A)= 0.10714051D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.7669623D-01 conv= 1.00D-05. + RLE energy= -0.3957236017 + DE(Corr)= -0.39269043 E(CORR)= -438.14893406 Delta=-4.98D-03 + NORM(A)= 0.10788935D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.7504700D-02 conv= 1.00D-05. + RLE energy= -0.3974612109 + DE(Corr)= -0.39670621 E(CORR)= -438.15294984 Delta=-4.02D-03 + NORM(A)= 0.10799517D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.7866413D-03 conv= 1.00D-05. + RLE energy= -0.3970814770 + DE(Corr)= -0.39717983 E(CORR)= -438.15342347 Delta=-4.74D-04 + NORM(A)= 0.10797565D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 7.3705290D-04 conv= 1.00D-05. + RLE energy= -0.3970821257 + DE(Corr)= -0.39708105 E(CORR)= -438.15332469 Delta= 9.88D-05 + NORM(A)= 0.10797610D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 2.5606774D-04 conv= 1.00D-05. + RLE energy= -0.3970829403 + DE(Corr)= -0.39708377 E(CORR)= -438.15332740 Delta=-2.71D-06 + NORM(A)= 0.10797604D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 8.0757411D-05 conv= 1.00D-05. + RLE energy= -0.3970824087 + DE(Corr)= -0.39708230 E(CORR)= -438.15332594 Delta= 1.46D-06 + NORM(A)= 0.10797603D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 2.9168762D-05 conv= 1.00D-05. + RLE energy= -0.3970824570 + DE(Corr)= -0.39708244 E(CORR)= -438.15332608 Delta=-1.37D-07 + NORM(A)= 0.10797603D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 9.8562131D-06 conv= 1.00D-05. + RLE energy= -0.3970824494 + DE(Corr)= -0.39708242 E(CORR)= -438.15332606 Delta= 1.96D-08 + NORM(A)= 0.10797604D+01 + CI/CC converged in 11 iterations to DelEn= 1.96D-08 Conv= 1.00D-07 ErrA1= 9.86D-06 Conv= 1.00D-05 + Largest amplitude= 3.72D-02 + Time for triples= 188.16 seconds. + T4(CCSD)= -0.15893058D-01 + T5(CCSD)= 0.30883226D-03 + CCSD(T)= -0.43816891028D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 03:28:55 2019, MaxMem= 33554432 cpu: 270.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') + (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") + (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") + (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") + (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") + (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.95071 -11.25967 -8.95246 -6.63379 -6.63279 + Alpha occ. eigenvalues -- -6.63176 -1.03290 -0.86558 -0.60550 -0.59061 + Alpha occ. eigenvalues -- -0.52552 -0.45723 -0.35658 + Alpha virt. eigenvalues -- 0.12417 0.16157 0.20591 0.20654 0.21114 + Alpha virt. eigenvalues -- 0.35025 0.36529 0.38506 0.38733 0.43578 + Alpha virt. eigenvalues -- 0.45796 0.51093 0.52716 0.55354 0.57067 + Alpha virt. eigenvalues -- 0.62697 0.63156 0.64552 0.65213 0.78425 + Alpha virt. eigenvalues -- 0.88056 0.90233 0.91680 1.00494 1.03552 + Alpha virt. eigenvalues -- 1.08672 1.10863 1.16440 1.17357 1.23244 + Alpha virt. eigenvalues -- 1.26354 1.27737 1.34715 1.44482 1.47400 + Alpha virt. eigenvalues -- 1.51697 1.51868 1.54381 1.77380 1.84202 + Alpha virt. eigenvalues -- 1.89926 1.91303 1.93448 1.95388 2.00519 + Alpha virt. eigenvalues -- 2.08200 2.14244 2.16064 2.21004 2.25460 + Alpha virt. eigenvalues -- 2.28241 2.36276 2.53996 2.55051 2.57679 + 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0.16948 0.00000 + 45 9PX 0.28876 0.14438 0.14438 0.00000 + 46 9PY 0.23474 0.11737 0.11737 0.00000 + 47 9PZ 0.67011 0.33506 0.33506 0.00000 + 48 10D 0 0.01448 0.00724 0.00724 0.00000 + 49 10D+1 0.00042 0.00021 0.00021 0.00000 + 50 10D-1 0.00745 0.00372 0.00372 0.00000 + 51 10D+2 0.04644 0.02322 0.02322 0.00000 + 52 10D-2 0.01179 0.00590 0.00590 0.00000 + 53 11D 0 0.00688 0.00344 0.00344 0.00000 + 54 11D+1 0.00014 0.00007 0.00007 0.00000 + 55 11D-1 0.00199 0.00099 0.00099 0.00000 + 56 11D+2 0.02643 0.01322 0.01322 0.00000 + 57 11D-2 0.00314 0.00157 0.00157 0.00000 + 58 12F 0 0.00069 0.00035 0.00035 0.00000 + 59 12F+1 0.00191 0.00096 0.00096 0.00000 + 60 12F-1 0.00187 0.00094 0.00094 0.00000 + 61 12F+2 0.00082 0.00041 0.00041 0.00000 + 62 12F-2 0.00006 0.00003 0.00003 0.00000 + 63 12F+3 0.00353 0.00176 0.00176 0.00000 + 64 12F-3 0.00199 0.00099 0.00099 0.00000 + 65 3 H 1S 0.23441 0.11720 0.11720 0.00000 + 66 2S 0.50612 0.25306 0.25306 0.00000 + 67 3S 0.12508 0.06254 0.06254 0.00000 + 68 4PX 0.00555 0.00278 0.00278 0.00000 + 69 4PY 0.00070 0.00035 0.00035 0.00000 + 70 4PZ 0.00128 0.00064 0.00064 0.00000 + 71 5PX 0.01444 0.00722 0.00722 0.00000 + 72 5PY 0.00665 0.00333 0.00333 0.00000 + 73 5PZ 0.01615 0.00807 0.00807 0.00000 + 74 6D 0 0.00023 0.00012 0.00012 0.00000 + 75 6D+1 0.00075 0.00037 0.00037 0.00000 + 76 6D-1 0.00001 0.00001 0.00001 0.00000 + 77 6D+2 0.00052 0.00026 0.00026 0.00000 + 78 6D-2 0.00057 0.00029 0.00029 0.00000 + 79 4 H 1S 0.26439 0.13220 0.13220 0.00000 + 80 2S 0.50064 0.25032 0.25032 0.00000 + 81 3S 0.09778 0.04889 0.04889 0.00000 + 82 4PX 0.00649 0.00325 0.00325 0.00000 + 83 4PY 0.00149 0.00074 0.00074 0.00000 + 84 4PZ 0.00099 0.00049 0.00049 0.00000 + 85 5PX 0.00494 0.00247 0.00247 0.00000 + 86 5PY 0.00869 0.00434 0.00434 0.00000 + 87 5PZ 0.00832 0.00416 0.00416 0.00000 + 88 6D 0 0.00025 0.00013 0.00013 0.00000 + 89 6D+1 0.00066 0.00033 0.00033 0.00000 + 90 6D-1 0.00003 0.00001 0.00001 0.00000 + 91 6D+2 0.00058 0.00029 0.00029 0.00000 + 92 6D-2 0.00077 0.00039 0.00039 0.00000 + 93 5 H 1S 0.26591 0.13295 0.13295 0.00000 + 94 2S 0.49639 0.24819 0.24819 0.00000 + 95 3S 0.09692 0.04846 0.04846 0.00000 + 96 4PX 0.00215 0.00108 0.00108 0.00000 + 97 4PY 0.00184 0.00092 0.00092 0.00000 + 98 4PZ 0.00502 0.00251 0.00251 0.00000 + 99 5PX 0.00695 0.00348 0.00348 0.00000 + 100 5PY 0.00858 0.00429 0.00429 0.00000 + 101 5PZ 0.00559 0.00280 0.00280 0.00000 + 102 6D 0 0.00065 0.00033 0.00033 0.00000 + 103 6D+1 0.00051 0.00026 0.00026 0.00000 + 104 6D-1 0.00058 0.00029 0.00029 0.00000 + 105 6D+2 0.00030 0.00015 0.00015 0.00000 + 106 6D-2 0.00019 0.00010 0.00010 0.00000 + 107 6 H 1S 0.26591 0.13295 0.13295 0.00000 + 108 2S 0.49639 0.24819 0.24819 0.00000 + 109 3S 0.09692 0.04846 0.04846 0.00000 + 110 4PX 0.00215 0.00108 0.00108 0.00000 + 111 4PY 0.00184 0.00092 0.00092 0.00000 + 112 4PZ 0.00502 0.00251 0.00251 0.00000 + 113 5PX 0.00695 0.00348 0.00348 0.00000 + 114 5PY 0.00858 0.00429 0.00429 0.00000 + 115 5PZ 0.00559 0.00280 0.00280 0.00000 + 116 6D 0 0.00065 0.00033 0.00033 0.00000 + 117 6D+1 0.00051 0.00026 0.00026 0.00000 + 118 6D-1 0.00058 0.00029 0.00029 0.00000 + 119 6D+2 0.00030 0.00015 0.00015 0.00000 + 120 6D-2 0.00019 0.00010 0.00010 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.737418 0.276994 -0.023562 0.409037 0.416575 0.416575 + 2 S 0.276994 15.635212 0.367344 -0.030089 -0.037088 -0.037088 + 3 H -0.023562 0.367344 0.573746 0.003867 -0.004466 -0.004466 + 4 H 0.409037 -0.030089 0.003867 0.571734 -0.029267 -0.029267 + 5 H 0.416575 -0.037088 -0.004466 -0.029267 0.577645 -0.031801 + 6 H 0.416575 -0.037088 -0.004466 -0.029267 -0.031801 0.577645 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.233038 0.000000 + 2 S -0.175285 0.000000 + 3 H 0.087537 0.000000 + 4 H 0.103983 0.000000 + 5 H 0.108401 0.000000 + 6 H 0.108401 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.087748 0.000000 + 2 S -0.087748 0.000000 + Electronic spatial extent (au): = 145.7262 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.7803 Y= 1.4699 Z= 0.0000 Tot= 1.6642 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.2835 YY= -20.4826 ZZ= -22.6763 + XY= -1.3213 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5306 YY= 0.3316 ZZ= -1.8622 + XY= -1.3213 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.9054 YYY= -0.1128 ZZZ= 0.0000 XYY= 1.4535 + XXY= -0.1029 XXZ= 0.0000 XZZ= 0.9039 YZZ= 2.6654 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.4435 YYYY= -135.8951 ZZZZ= -36.0697 XXXY= -0.8171 + XXXZ= 0.0000 YYYX= 0.5858 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.7262 XXZZ= -12.5669 YYZZ= -29.0290 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6021 + N-N= 5.604592445669D+01 E-N=-1.152263019355D+03 KE= 4.376488788218D+02 + Symmetry A' KE= 3.970352833437D+02 + Symmetry A" KE= 4.061359547816D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.950709 121.178207 + 2 O -11.259665 16.020306 + 3 O -8.952462 18.708043 + 4 O -6.633791 17.570128 + 5 O -6.632787 17.586853 + 6 O -6.631757 17.616361 + 7 O -1.032903 1.631105 + 8 O -0.865582 1.735287 + 9 O -0.605504 1.073170 + 10 O -0.590609 0.981326 + 11 O -0.525522 1.336783 + 12 O -0.457229 1.677759 + 13 O -0.356577 1.709111 + 14 V 0.124166 0.574087 + 15 V 0.161570 0.791791 + 16 V 0.205911 0.436660 + 17 V 0.206537 0.434023 + 18 V 0.211137 0.964964 + 19 V 0.350252 0.709968 + 20 V 0.365288 0.673128 + 21 V 0.385058 0.672875 + 22 V 0.387333 0.835053 + 23 V 0.435785 1.480251 + 24 V 0.457963 1.151140 + 25 V 0.510929 1.086260 + 26 V 0.527159 1.310313 + 27 V 0.553539 1.379794 + 28 V 0.570669 1.044490 + 29 V 0.626971 1.486413 + 30 V 0.631565 1.387620 + 31 V 0.645523 1.351220 + 32 V 0.652131 1.962721 + 33 V 0.784245 1.196925 + 34 V 0.880560 1.418158 + 35 V 0.902326 1.267487 + 36 V 0.916797 1.304629 + 37 V 1.004935 1.916908 + 38 V 1.035519 1.247885 + 39 V 1.086718 1.330210 + 40 V 1.108634 1.559094 + 41 V 1.164395 1.565018 + 42 V 1.173566 1.597795 + 43 V 1.232444 2.012802 + 44 V 1.263536 1.605838 + 45 V 1.277369 1.598387 + 46 V 1.347151 1.672395 + 47 V 1.444825 2.209231 + 48 V 1.474005 1.829952 + 49 V 1.516974 2.255133 + 50 V 1.518685 2.145381 + 51 V 1.543810 2.183952 + 52 V 1.773799 3.223443 + 53 V 1.842020 3.128638 + 54 V 1.899256 3.136065 + 55 V 1.913033 3.168977 + 56 V 1.934479 3.209047 + 57 V 1.953884 3.329740 + 58 V 2.005189 2.636531 + 59 V 2.082003 3.063267 + 60 V 2.142441 3.880864 + 61 V 2.160640 3.287810 + 62 V 2.210042 3.897764 + 63 V 2.254602 3.738370 + 64 V 2.282412 3.726655 + 65 V 2.362756 5.860728 + 66 V 2.539960 5.259356 + 67 V 2.550507 3.900827 + 68 V 2.576790 3.995638 + 69 V 2.623986 3.913788 + 70 V 2.759918 6.753642 + 71 V 2.861091 4.243763 + 72 V 2.992708 4.712363 + 73 V 3.048426 4.672721 + 74 V 3.066349 4.549468 + 75 V 3.107684 3.627802 + 76 V 3.235107 3.960141 + 77 V 3.268573 4.098498 + 78 V 3.349465 4.202660 + 79 V 3.360595 4.683313 + 80 V 3.370408 4.532466 + 81 V 3.394958 4.187852 + 82 V 3.588605 3.958112 + 83 V 3.599762 3.967108 + 84 V 3.605933 4.426070 + 85 V 3.663534 4.810201 + 86 V 3.709328 4.410502 + 87 V 3.739968 4.994624 + 88 V 3.771330 5.338913 + 89 V 3.839357 5.964448 + 90 V 3.882998 4.613005 + 91 V 3.883449 4.479575 + 92 V 3.974872 4.598508 + 93 V 4.056123 4.777091 + 94 V 4.082062 4.654840 + 95 V 4.090154 4.675068 + 96 V 4.169471 4.794905 + 97 V 4.275775 4.724280 + 98 V 4.294521 4.876720 + 99 V 4.297208 4.722312 + 100 V 4.359127 4.996924 + 101 V 4.367336 4.741395 + 102 V 4.408904 5.220494 + 103 V 4.428434 4.901181 + 104 V 4.440341 5.838057 + 105 V 4.563440 5.143676 + 106 V 4.688440 6.696937 + 107 V 4.951711 6.915703 + 108 V 5.049607 5.820502 + 109 V 5.054918 5.851122 + 110 V 5.277760 6.925628 + 111 V 5.364282 6.127922 + 112 V 5.392038 6.152391 + 113 V 5.473674 6.003514 + 114 V 5.550049 6.430347 + 115 V 5.559456 6.215924 + 116 V 5.578882 6.404689 + 117 V 5.974998 9.930914 + 118 V 6.178163 7.308880 + 119 V 6.198481 7.406588 + 120 V 13.171885 30.333374 + Total kinetic energy from orbitals= 4.376488788218D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 03:28:56 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H4S1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939003\H,2, + 1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0\X,1,1., + 2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1,1.09069 + 821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=-43 + 7.7562436\MP2=-438.1196875\MP3=-438.1519508\PUHF=-437.7562436\PMP2-0=- + 438.1196875\MP4SDQ=-438.1537387\CCSD=-438.1533261\CCSD(T)=-438.1689103 + \RMSD=6.716e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. + + -- ARISTOTLE + Job cpu time: 0 days 0 hours 4 minutes 54.7 seconds. + File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 03:28:56 2019. diff --git a/G09/Molecules/VTZ/H3CSH.xyz b/G09/Molecules/VTZ/H3CSH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Molecules/VTZ/H3CSH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Molecules/VTZ/HCN.inp b/G09/Molecules/VTZ/HCN.inp new file mode 100644 index 0000000..fe828eb --- /dev/null +++ b/G09/Molecules/VTZ/HCN.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/G09/Molecules/VTZ/HCN.out b/G09/Molecules/VTZ/HCN.out new file mode 100644 index 0000000..86deeab --- /dev/null +++ b/G09/Molecules/VTZ/HCN.out @@ -0,0 +1,3870 @@ + Entering Gaussian System, Link 0=g09 + Input=HCN.inp + Output=HCN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192745.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192746. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 03:28:56 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + N 1 AB + X 1 1. 2 90. + H 1 AH 3 90. 2 180. 0 + Variables: + AB 1.15174 + AH 1.06659 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 14 1 + AtmWgt= 12.0000000 14.0030740 1.0078250 + NucSpn= 0 2 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.4037610 2.7928460 + AtZNuc= 6.0000000 7.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 03:28:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.151742 + 3 1 0 0.000000 0.000000 -1.066588 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 N 1.151742 0.000000 + 3 H 1.066588 2.218330 0.000000 + Stoichiometry CHN + Framework group C*V[C*(HCN)] + Deg. of freedom 2 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.499686 + 2 7 0 0.000000 0.000000 0.652056 + 3 1 0 0.000000 0.000000 -1.566274 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070 + Leave Link 202 at Wed Mar 27 03:28:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -0.944269888159 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -0.944269888159 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -0.944269888159 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -0.944269888159 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -0.944269888159 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -0.944269888159 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -0.944269888159 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -0.944269888159 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -0.944269888159 + 0.7610000000D+00 0.1000000000D+01 + Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 1.232206897508 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 1.232206897508 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 1.232206897508 + 0.1293000000D+01 0.1000000000D+01 + Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.232206897508 + 0.1787000000D+00 0.1000000000D+01 + Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 1.232206897508 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.232206897508 + 0.5550000000D+00 0.1000000000D+01 + Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 1.232206897508 + 0.1725000000D+00 0.1000000000D+01 + Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 1.232206897508 + 0.1654000000D+01 0.1000000000D+01 + Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 1.232206897508 + 0.4690000000D+00 0.1000000000D+01 + Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 1.232206897508 + 0.1093000000D+01 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 0.000000000000 -2.959828953603 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 0.000000000000 -2.959828953603 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 -2.959828953603 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 0.000000000000 -2.959828953603 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 0.000000000000 -2.959828953603 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 0.000000000000 -2.959828953603 + 0.1057000000D+01 0.1000000000D+01 + There are 40 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 19 symmetry adapted cartesian basis functions of B1 symmetry. + There are 19 symmetry adapted cartesian basis functions of B2 symmetry. + There are 33 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 17 symmetry adapted basis functions of B1 symmetry. + There are 17 symmetry adapted basis functions of B2 symmetry. + 74 basis functions, 121 primitive gaussians, 85 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.9439169600 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 03:28:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 74 RedAO= T EigKep= 2.15D-03 NBF= 33 7 17 17 + NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 33 7 17 17 + Leave Link 302 at Wed Mar 27 03:28:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 03:28:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.9663753117495 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) + (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PHI) (PHI) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Wed Mar 27 03:28:57 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5872009. + IVT= 41441 IEndB= 41441 NGot= 33554432 MDV= 31505852 + LenX= 31505852 LenY= 31498186 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.8310641320405 + DIIS: error= 4.98D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.8310641320405 IErMin= 1 ErrMin= 4.98D-02 + ErrMax= 4.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01 + IDIUse=3 WtCom= 5.02D-01 WtEn= 4.98D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.586 Goal= None Shift= 0.000 + GapD= 0.586 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.16D-03 MaxDP=3.91D-02 OVMax= 1.12D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.8928758801733 Delta-E= -0.061811748133 Rises=F Damp=F + DIIS: error= 1.86D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.8928758801733 IErMin= 2 ErrMin= 1.86D-02 + ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 1.74D-01 + IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 + Coeff-Com: 0.160D+00 0.840D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.130D+00 0.870D+00 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=1.56D-03 MaxDP=2.53D-02 DE=-6.18D-02 OVMax= 6.06D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -92.9028496364453 Delta-E= -0.009973756272 Rises=F Damp=F + DIIS: error= 1.10D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.9028496364453 IErMin= 3 ErrMin= 1.10D-02 + ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-03 BMatP= 1.99D-02 + IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 + Coeff-Com: -0.141D-01 0.354D+00 0.660D+00 + Coeff-En: 0.000D+00 0.193D+00 0.807D+00 + Coeff: -0.125D-01 0.337D+00 0.676D+00 + Gap= 0.640 Goal= None Shift= 0.000 + RMSDP=4.86D-04 MaxDP=7.65D-03 DE=-9.97D-03 OVMax= 2.87D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.9080749526501 Delta-E= -0.005225316205 Rises=F Damp=F + DIIS: error= 1.99D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.9080749526501 IErMin= 4 ErrMin= 1.99D-03 + ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 6.72D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 + Coeff-Com: -0.994D-02 0.460D-01 0.196D+00 0.768D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.974D-02 0.451D-01 0.192D+00 0.772D+00 + Gap= 0.638 Goal= None Shift= 0.000 + RMSDP=1.32D-04 MaxDP=1.87D-03 DE=-5.23D-03 OVMax= 3.87D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -92.9082399765902 Delta-E= -0.000165023940 Rises=F Damp=F + DIIS: error= 2.62D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.9082399765902 IErMin= 5 ErrMin= 2.62D-04 + ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 1.91D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 + Coeff-Com: 0.309D-02-0.261D-01-0.796D-01-0.200D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.309D-02-0.260D-01-0.794D-01-0.199D+00 0.130D+01 + Gap= 0.638 Goal= None Shift= 0.000 + RMSDP=7.58D-05 MaxDP=1.56D-03 DE=-1.65D-04 OVMax= 1.29D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -92.9082450385465 Delta-E= -0.000005061956 Rises=F Damp=F + DIIS: error= 4.70D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.9082450385465 IErMin= 6 ErrMin= 4.70D-05 + ErrMax= 4.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-08 BMatP= 2.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.255D-03 0.235D-02 0.963D-02 0.171D-01-0.213D+00 0.118D+01 + Coeff: -0.255D-03 0.235D-02 0.963D-02 0.171D-01-0.213D+00 0.118D+01 + Gap= 0.638 Goal= None Shift= 0.000 + RMSDP=1.19D-05 MaxDP=2.71D-04 DE=-5.06D-06 OVMax= 1.94D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -92.9082451313989 Delta-E= -0.000000092852 Rises=F Damp=F + DIIS: error= 6.26D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.9082451313989 IErMin= 7 ErrMin= 6.26D-06 + ErrMax= 6.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 5.78D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-04-0.136D-03-0.105D-02-0.224D-02 0.370D-01-0.354D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.164D-04-0.136D-03-0.105D-02-0.224D-02 0.370D-01-0.354D+00 + Coeff: 0.132D+01 + Gap= 0.638 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=3.70D-05 DE=-9.29D-08 OVMax= 2.53D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -92.9082451342396 Delta-E= -0.000000002841 Rises=F Damp=F + DIIS: error= 1.71D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.9082451342396 IErMin= 8 ErrMin= 1.71D-06 + ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-11 BMatP= 1.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-05-0.583D-04-0.786D-05-0.400D-03-0.210D-02 0.663D-01 + Coeff-Com: -0.405D+00 0.134D+01 + Coeff: 0.421D-05-0.583D-04-0.786D-05-0.400D-03-0.210D-02 0.663D-01 + Coeff: -0.405D+00 0.134D+01 + Gap= 0.638 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=2.05D-06 DE=-2.84D-09 OVMax= 5.40D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -92.9082451343612 Delta-E= -0.000000000122 Rises=F Damp=F + DIIS: error= 2.18D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.9082451343612 IErMin= 9 ErrMin= 2.18D-07 + ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 9.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.685D-06 0.118D-04 0.199D-04 0.110D-03-0.253D-03-0.732D-02 + Coeff-Com: 0.614D-01-0.337D+00 0.128D+01 + Coeff: -0.685D-06 0.118D-04 0.199D-04 0.110D-03-0.253D-03-0.732D-02 + Coeff: 0.614D-01-0.337D+00 0.128D+01 + Gap= 0.638 Goal= None Shift= 0.000 + RMSDP=4.36D-08 MaxDP=8.17D-07 DE=-1.22D-10 OVMax= 1.07D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -92.9082451343638 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.86D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -92.9082451343638 IErMin=10 ErrMin= 1.86D-08 + ErrMax= 1.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 1.40D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.162D-06-0.234D-05-0.646D-05-0.237D-04 0.141D-03 0.609D-03 + Coeff-Com: -0.860D-02 0.640D-01-0.323D+00 0.127D+01 + Coeff: 0.162D-06-0.234D-05-0.646D-05-0.237D-04 0.141D-03 0.609D-03 + Coeff: -0.860D-02 0.640D-01-0.323D+00 0.127D+01 + Gap= 0.638 Goal= None Shift= 0.000 + RMSDP=6.73D-09 MaxDP=1.64D-07 DE=-2.69D-12 OVMax= 1.13D-07 + + SCF Done: E(ROHF) = -92.9082451344 A.U. after 10 cycles + NFock= 10 Conv=0.67D-08 -V/T= 2.0021 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.271080784089D+01 PE=-2.653996878844D+02 EE= 5.583671794907D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 03:28:58 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.90D-04 + Largest core mixing into a valence orbital is 3.44D-05 + Largest valence mixing into a core orbital is 1.90D-04 + Largest core mixing into a valence orbital is 3.44D-05 + Range of M.O.s used for correlation: 3 74 + NBasis= 74 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 72 NOA= 5 NOB= 5 NVA= 67 NVB= 67 + Singles contribution to E2= -0.2420737929D-15 + Leave Link 801 at Wed Mar 27 03:28:59 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33223057 + LASXX= 227730 LTotXX= 227730 LenRXX= 227730 + LTotAB= 241356 MaxLAS= 1315800 LenRXY= 1315800 + NonZer= 1383840 LenScr= 2621440 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4164970 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33223057 + LASXX= 227730 LTotXX= 227730 LenRXX= 1315800 + LTotAB= 208272 MaxLAS= 1315800 LenRXY= 208272 + NonZer= 1383840 LenScr= 2621440 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4145512 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1531809815D-01 E2= -0.4235160054D-01 + alpha-beta T2 = 0.8897302785D-01 E2= -0.2601806128D+00 + beta-beta T2 = 0.1531809815D-01 E2= -0.4235160054D-01 + ANorm= 0.1058115884D+01 + E2 = -0.3448838138D+00 EUMP2 = -0.93253128948204D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.92908245134D+02 E(PMP2)= -0.93253128948D+02 + Leave Link 804 at Wed Mar 27 03:29:01 2019, MaxMem= 33554432 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5801270. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.89053057D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.2802678D-02 conv= 1.00D-05. + RLE energy= -0.3356097202 + E3= 0.62506425D-03 EROMP3= -0.93252503884D+02 + E4(SDQ)= -0.58696040D-02 ROMP4(SDQ)= -0.93258373488D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33535344 E(Corr)= -93.243598578 + NORM(A)= 0.10542059D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6725933D-01 conv= 1.00D-05. + RLE energy= -0.3354356342 + DE(Corr)= -0.33476559 E(CORR)= -93.243010726 Delta= 5.88D-04 + NORM(A)= 0.10539729D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.8123079D-01 conv= 1.00D-05. + RLE energy= -0.3433807177 + DE(Corr)= -0.33804071 E(CORR)= -93.246285840 Delta=-3.28D-03 + NORM(A)= 0.10580201D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4695852D-01 conv= 1.00D-05. + RLE energy= -0.3489560601 + DE(Corr)= -0.34311964 E(CORR)= -93.251364779 Delta=-5.08D-03 + NORM(A)= 0.10636492D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6283036D-02 conv= 1.00D-05. + RLE energy= -0.3488540853 + DE(Corr)= -0.34923699 E(CORR)= -93.257482125 Delta=-6.12D-03 + NORM(A)= 0.10636082D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.1710232D-03 conv= 1.00D-05. + RLE energy= -0.3490041146 + DE(Corr)= -0.34876208 E(CORR)= -93.257007215 Delta= 4.75D-04 + NORM(A)= 0.10638509D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2510868D-03 conv= 1.00D-05. + RLE energy= -0.3489941420 + DE(Corr)= -0.34899913 E(CORR)= -93.257244262 Delta=-2.37D-04 + NORM(A)= 0.10638535D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.8851658D-04 conv= 1.00D-05. + RLE energy= -0.3490011838 + DE(Corr)= -0.34900412 E(CORR)= -93.257249251 Delta=-4.99D-06 + NORM(A)= 0.10638520D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.1504144D-05 conv= 1.00D-05. + RLE energy= -0.3490001283 + DE(Corr)= -0.34899942 E(CORR)= -93.257244555 Delta= 4.70D-06 + NORM(A)= 0.10638515D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3778732D-05 conv= 1.00D-05. + RLE energy= -0.3490000636 + DE(Corr)= -0.34900003 E(CORR)= -93.257245163 Delta=-6.08D-07 + NORM(A)= 0.10638516D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.3771329D-06 conv= 1.00D-05. + RLE energy= -0.3490001784 + DE(Corr)= -0.34900011 E(CORR)= -93.257245247 Delta=-8.45D-08 + NORM(A)= 0.10638516D+01 + CI/CC converged in 11 iterations to DelEn=-8.45D-08 Conv= 1.00D-07 ErrA1= 9.38D-06 Conv= 1.00D-05 + Largest amplitude= 8.67D-02 + Time for triples= 92.60 seconds. + T4(CCSD)= -0.18637472D-01 + T5(CCSD)= 0.81429980D-03 + CCSD(T)= -0.93275068419D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 03:39:28 2019, MaxMem= 33554432 cpu: 99.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA) + (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -15.59748 -11.29008 -1.23609 -0.81122 -0.58088 + Alpha occ. eigenvalues -- -0.49599 -0.49599 + Alpha virt. eigenvalues -- 0.14182 0.16735 0.16735 0.24075 0.44649 + Alpha virt. eigenvalues -- 0.44649 0.47558 0.56472 0.62176 0.71463 + Alpha virt. eigenvalues -- 0.71463 0.81045 0.81045 0.86466 0.86466 + Alpha virt. eigenvalues -- 0.97980 1.19475 1.38666 1.38666 1.42053 + Alpha virt. eigenvalues -- 1.42053 1.60635 1.76852 1.92371 1.92371 + Alpha virt. eigenvalues -- 2.07648 2.33391 2.33391 2.48936 2.85698 + Alpha virt. eigenvalues -- 2.92902 2.92902 2.92947 2.92947 3.03843 + Alpha virt. eigenvalues -- 3.03843 3.23031 3.23031 3.44937 3.44937 + Alpha virt. eigenvalues -- 3.46809 3.57551 3.57551 3.83457 3.83457 + Alpha virt. eigenvalues -- 4.04098 4.31455 4.31455 4.32538 4.32538 + Alpha virt. eigenvalues -- 4.37508 4.92404 4.92404 4.96286 4.96286 + Alpha virt. eigenvalues -- 5.04811 5.04811 5.09522 5.45467 5.67323 + Alpha virt. eigenvalues -- 5.67323 6.14359 6.63070 6.63070 6.89769 + Alpha virt. eigenvalues -- 8.70218 15.27181 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.59748 -11.29008 -1.23609 -0.81122 -0.58088 + 1 1 C 1S 0.00018 0.97819 -0.14075 -0.11644 0.05895 + 2 2S 0.00055 -0.00871 0.31219 0.29867 -0.14615 + 3 3S 0.00032 0.04226 0.06838 0.06571 -0.03662 + 4 4S -0.00192 0.00147 0.09442 0.17045 0.04168 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00054 -0.00109 0.12434 -0.18567 -0.15335 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00187 0.00515 0.06437 -0.20052 -0.11798 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 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0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 -0.00011 -0.00008 -0.00492 0.00257 0.00351 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 3 H 1S -0.00037 0.00061 0.02076 0.17812 0.04789 + 62 2S -0.00204 0.00464 -0.03418 0.25179 0.11640 + 63 3S -0.00100 -0.00062 -0.00089 0.04149 0.06119 + 64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 4PZ -0.00036 -0.00006 -0.00004 0.01860 0.00574 + 67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5PZ -0.00065 0.00166 -0.02762 0.02397 0.02412 + 70 6D 0 -0.00011 -0.00037 -0.00489 0.00537 0.00519 + 71 6D+1 0.00000 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0.00000 0.00000 + 73 6D+2 0.00000 0.00000 0.00000 + 74 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.96390 0.98195 0.98195 0.00000 + 2 2S 0.82010 0.41005 0.41005 0.00000 + 3 3S 0.17208 0.08604 0.08604 0.00000 + 4 4S 0.31484 0.15742 0.15742 0.00000 + 5 5PX 0.22156 0.11078 0.11078 0.00000 + 6 5PY 0.22156 0.11078 0.11078 0.00000 + 7 5PZ 0.37000 0.18500 0.18500 0.00000 + 8 6PX 0.45013 0.22506 0.22506 0.00000 + 9 6PY 0.45013 0.22506 0.22506 0.00000 + 10 6PZ 0.42104 0.21052 0.21052 0.00000 + 11 7PX 0.23345 0.11672 0.11672 0.00000 + 12 7PY 0.23345 0.11672 0.11672 0.00000 + 13 7PZ 0.10251 0.05125 0.05125 0.00000 + 14 8D 0 0.01211 0.00605 0.00605 0.00000 + 15 8D+1 0.00679 0.00340 0.00340 0.00000 + 16 8D-1 0.00679 0.00340 0.00340 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.02246 0.01123 0.01123 0.00000 + 20 9D+1 0.02062 0.01031 0.01031 0.00000 + 21 9D-1 0.02062 0.01031 0.01031 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00165 0.00082 0.00082 0.00000 + 25 10F+1 0.00532 0.00266 0.00266 0.00000 + 26 10F-1 0.00532 0.00266 0.00266 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 N 1S 1.96434 0.98217 0.98217 0.00000 + 32 2S 0.97917 0.48958 0.48958 0.00000 + 33 3S 0.22080 0.11040 0.11040 0.00000 + 34 4S 0.46210 0.23105 0.23105 0.00000 + 35 5PX 0.24818 0.12409 0.12409 0.00000 + 36 5PY 0.24818 0.12409 0.12409 0.00000 + 37 5PZ 0.41001 0.20500 0.20500 0.00000 + 38 6PX 0.48249 0.24124 0.24124 0.00000 + 39 6PY 0.48249 0.24124 0.24124 0.00000 + 40 6PZ 0.67773 0.33887 0.33887 0.00000 + 41 7PX 0.30122 0.15061 0.15061 0.00000 + 42 7PY 0.30122 0.15061 0.15061 0.00000 + 43 7PZ 0.28369 0.14184 0.14184 0.00000 + 44 8D 0 0.00555 0.00278 0.00278 0.00000 + 45 8D+1 0.00355 0.00177 0.00177 0.00000 + 46 8D-1 0.00355 0.00177 0.00177 0.00000 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.00927 0.00464 0.00464 0.00000 + 50 9D+1 0.01884 0.00942 0.00942 0.00000 + 51 9D-1 0.01884 0.00942 0.00942 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00091 0.00046 0.00046 0.00000 + 55 10F+1 0.00135 0.00067 0.00067 0.00000 + 56 10F-1 0.00135 0.00067 0.00067 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 + 61 3 H 1S 0.24888 0.12444 0.12444 0.00000 + 62 2S 0.45603 0.22802 0.22802 0.00000 + 63 3S 0.06795 0.03398 0.03398 0.00000 + 64 4PX 0.00060 0.00030 0.00030 0.00000 + 65 4PY 0.00060 0.00030 0.00030 0.00000 + 66 4PZ 0.00899 0.00449 0.00449 0.00000 + 67 5PX 0.00596 0.00298 0.00298 0.00000 + 68 5PY 0.00596 0.00298 0.00298 0.00000 + 69 5PZ 0.00274 0.00137 0.00137 0.00000 + 70 6D 0 0.00114 0.00057 0.00057 0.00000 + 71 6D+1 -0.00006 -0.00003 -0.00003 0.00000 + 72 6D-1 -0.00006 -0.00003 -0.00003 0.00000 + 73 6D+2 0.00000 0.00000 0.00000 0.00000 + 74 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.662748 1.024676 0.389012 + 2 N 1.024676 6.144830 -0.044676 + 3 H 0.389012 -0.044676 0.454395 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 N 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.076437 0.000000 + 2 N -0.124831 0.000000 + 3 H 0.201268 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.124831 0.000000 + 2 N -0.124831 0.000000 + Electronic spatial extent (au): = 49.4579 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -3.2559 Tot= 3.2559 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.8795 YY= -11.8795 ZZ= -9.4890 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7968 YY= -0.7968 ZZ= 1.5937 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -7.9223 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3450 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.3450 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.9358 YYYY= -11.9358 ZZZZ= -34.4266 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.9786 XXZZ= -8.9701 YYZZ= -8.9701 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.394391696004D+01 E-N=-2.653996877907D+02 KE= 9.271080784089D+01 + Symmetry A1 KE= 8.731856356696D+01 + Symmetry A2 KE= 5.263973781761D-51 + Symmetry B1 KE= 2.696122136966D+00 + Symmetry B2 KE= 2.696122136966D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.597476 22.126988 + 2 O -11.290078 16.008335 + 3 O -1.236089 2.254788 + 4 O -0.811221 1.286765 + 5 O -0.580876 1.982407 + 6 O -0.495991 1.348061 + 7 O -0.495991 1.348061 + 8 V 0.141823 0.474184 + 9 V 0.167354 1.143444 + 10 V 0.167354 1.143444 + 11 V 0.240751 0.656832 + 12 V 0.446488 1.094945 + 13 V 0.446488 1.094945 + 14 V 0.475582 0.871170 + 15 V 0.564723 1.637551 + 16 V 0.621760 0.906096 + 17 V 0.714633 1.615046 + 18 V 0.714633 1.615046 + 19 V 0.810446 1.097980 + 20 V 0.810446 1.097980 + 21 V 0.864661 1.230069 + 22 V 0.864661 1.230069 + 23 V 0.979801 2.178360 + 24 V 1.194747 2.434020 + 25 V 1.386659 1.846064 + 26 V 1.386659 1.846064 + 27 V 1.420528 1.753597 + 28 V 1.420528 1.753597 + 29 V 1.606351 2.596613 + 30 V 1.768515 3.438069 + 31 V 1.923706 2.583908 + 32 V 1.923706 2.583908 + 33 V 2.076478 4.099787 + 34 V 2.333907 4.954298 + 35 V 2.333907 4.954298 + 36 V 2.489357 3.752231 + 37 V 2.856978 4.596803 + 38 V 2.929021 3.411552 + 39 V 2.929021 3.411552 + 40 V 2.929473 3.440430 + 41 V 2.929473 3.440430 + 42 V 3.038435 3.953175 + 43 V 3.038435 3.953175 + 44 V 3.230315 4.350626 + 45 V 3.230315 4.350626 + 46 V 3.449369 5.726813 + 47 V 3.449369 5.726813 + 48 V 3.468090 5.122711 + 49 V 3.575508 5.808154 + 50 V 3.575508 5.808154 + 51 V 3.834569 4.336043 + 52 V 3.834569 4.336043 + 53 V 4.040983 6.905728 + 54 V 4.314545 5.092666 + 55 V 4.314545 5.092666 + 56 V 4.325375 4.982328 + 57 V 4.325375 4.982328 + 58 V 4.375083 5.785879 + 59 V 4.924044 6.600769 + 60 V 4.924044 6.600769 + 61 V 4.962858 6.238032 + 62 V 4.962858 6.238032 + 63 V 5.048114 5.840891 + 64 V 5.048114 5.840891 + 65 V 5.095222 8.049170 + 66 V 5.454669 6.792001 + 67 V 5.673230 6.823194 + 68 V 5.673230 6.823194 + 69 V 6.143587 9.822405 + 70 V 6.630697 7.875975 + 71 V 6.630697 7.875975 + 72 V 6.897693 11.531380 + 73 V 8.702180 19.970711 + 74 V 15.271808 35.795467 + Total kinetic energy from orbitals= 9.271080784089D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 03:39:28 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H1N1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\N,1,1.15174191\X,1, + 1.,2,90.\H,1,1.06658792,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\State + =1-SG\HF=-92.9082451\MP2=-93.2531289\MP3=-93.2525039\PUHF=-92.9082451\ + PMP2-0=-93.2531289\MP4SDQ=-93.2583735\CCSD=-93.2572452\CCSD(T)=-93.275 + 0684\RMSD=6.735e-09\PG=C*V [C*(H1C1N1)]\\@ + + + IT MATTERS NOT HOW DEEP YOU PLOW, + BUT HOW LONG YOU STAY IN THE FURROW. + Job cpu time: 0 days 0 hours 1 minutes 43.9 seconds. + File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 03:39:28 2019. diff --git a/G09/Molecules/VTZ/HCN.xyz b/G09/Molecules/VTZ/HCN.xyz new file mode 100644 index 0000000..8517cd0 --- /dev/null +++ b/G09/Molecules/VTZ/HCN.xyz @@ -0,0 +1,8 @@ +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/G09/Molecules/VTZ/HCO.inp b/G09/Molecules/VTZ/HCO.inp new file mode 100644 index 0000000..8d7bf43 --- /dev/null +++ b/G09/Molecules/VTZ/HCO.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/G09/Molecules/VTZ/HCO.out b/G09/Molecules/VTZ/HCO.out new file mode 100644 index 0000000..fbf1ec2 --- /dev/null +++ b/G09/Molecules/VTZ/HCO.out @@ -0,0 +1,3957 @@ + Entering Gaussian System, Link 0=g09 + Input=HCO.inp + Output=HCO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192802.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192803. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 03:39:29 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + O 1 CO + H 1 CH 2 HCO + Variables: + CO 1.17621 + CH 1.1286 + HCO 124.03532 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 + NucSpn= 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.176211 + 3 1 0 0.935259 0.000000 -0.631679 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.176211 0.000000 + 3 H 1.128595 2.035479 0.000000 + Stoichiometry CHO(2) + Framework group CS[SG(CHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.062351 0.585200 0.000000 + 2 8 0 0.062351 -0.591010 0.000000 + 3 1 0 -0.872908 1.216880 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252 + Leave Link 202 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.117825528522 1.105868501355 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.117825528522 1.105868501355 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.117825528522 1.105868501355 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.117825528522 1.105868501355 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.117825528522 1.105868501355 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.117825528522 1.105868501355 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom O2 Shell 11 S 7 bf 31 - 31 0.117825528522 -1.116847539523 0.000000000000 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 12 S 6 bf 32 - 32 0.117825528522 -1.116847539523 0.000000000000 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 13 S 1 bf 33 - 33 0.117825528522 -1.116847539523 0.000000000000 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 14 S 1 bf 34 - 34 0.117825528522 -1.116847539523 0.000000000000 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 15 P 3 bf 35 - 37 0.117825528522 -1.116847539523 0.000000000000 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 16 P 1 bf 38 - 40 0.117825528522 -1.116847539523 0.000000000000 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 17 P 1 bf 41 - 43 0.117825528522 -1.116847539523 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 44 - 48 0.117825528522 -1.116847539523 0.000000000000 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 19 D 1 bf 49 - 53 0.117825528522 -1.116847539523 0.000000000000 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 20 F 1 bf 54 - 60 0.117825528522 -1.116847539523 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 61 - 61 -1.649557399306 2.299569308049 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 22 S 1 bf 62 - 62 -1.649557399306 2.299569308049 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 63 - 63 -1.649557399306 2.299569308049 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 64 - 66 -1.649557399306 2.299569308049 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 67 - 69 -1.649557399306 2.299569308049 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 26 D 1 bf 70 - 74 -1.649557399306 2.299569308049 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + There are 59 symmetry adapted cartesian basis functions of A' symmetry. + There are 26 symmetry adapted cartesian basis functions of A" symmetry. + There are 50 symmetry adapted basis functions of A' symmetry. + There are 24 symmetry adapted basis functions of A" symmetry. + 74 basis functions, 121 primitive gaussians, 85 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 26.4883024281 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 74 RedAO= T EigKep= 3.74D-03 NBF= 50 24 + NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 + Leave Link 302 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.299232878099 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') + (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A') (A') (A') + The electronic state of the initial guess is 2-A'. + Leave Link 401 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5941853. + IVT= 41381 IEndB= 41381 NGot= 33554432 MDV= 29583140 + LenX= 29583140 LenY= 29575474 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.232948823306 + DIIS: error= 3.98D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.232948823306 IErMin= 1 ErrMin= 3.98D-02 + ErrMax= 3.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-01 BMatP= 1.72D-01 + IDIUse=3 WtCom= 6.02D-01 WtEn= 3.98D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.250 Goal= None Shift= 0.000 + GapD= 0.250 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.78D-03 MaxDP=6.87D-02 OVMax= 8.36D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -113.258215694139 Delta-E= -0.025266870833 Rises=F Damp=T + DIIS: error= 2.00D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.258215694139 IErMin= 2 ErrMin= 2.00D-02 + ErrMax= 2.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-02 BMatP= 1.72D-01 + IDIUse=3 WtCom= 8.00D-01 WtEn= 2.00D-01 + Coeff-Com: -0.631D+00 0.163D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.505D+00 0.150D+01 + Gap= 0.212 Goal= None Shift= 0.000 + RMSDP=2.91D-03 MaxDP=1.17D-01 DE=-2.53D-02 OVMax= 8.03D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.280146795916 Delta-E= -0.021931101778 Rises=F Damp=F + DIIS: error= 1.05D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.280146795916 IErMin= 3 ErrMin= 1.05D-02 + ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-03 BMatP= 3.93D-02 + IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 + Coeff-Com: -0.387D+00 0.726D+00 0.662D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.347D+00 0.649D+00 0.697D+00 + Gap= 0.212 Goal= None Shift= 0.000 + RMSDP=1.48D-03 MaxDP=3.97D-02 DE=-2.19D-02 OVMax= 4.01D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.286115850764 Delta-E= -0.005969054848 Rises=F Damp=F + DIIS: error= 1.16D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.286115850764 IErMin= 4 ErrMin= 1.16D-03 + ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 8.79D-03 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 + Coeff-Com: -0.684D-01 0.119D+00 0.148D+00 0.802D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.676D-01 0.118D+00 0.146D+00 0.804D+00 + Gap= 0.213 Goal= None Shift= 0.000 + RMSDP=4.07D-04 MaxDP=1.52D-02 DE=-5.97D-03 OVMax= 1.12D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -113.286461212796 Delta-E= -0.000345362032 Rises=F Damp=F + DIIS: error= 1.17D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.286461212796 IErMin= 4 ErrMin= 1.16D-03 + ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-05 BMatP= 1.53D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 + Coeff-Com: 0.419D-01-0.735D-01-0.160D+00 0.244D-01 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.414D-01-0.726D-01-0.158D+00 0.242D-01 0.117D+01 + Gap= 0.213 Goal= None Shift= 0.000 + RMSDP=2.11D-04 MaxDP=9.81D-03 DE=-3.45D-04 OVMax= 6.28D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -113.286623949884 Delta-E= -0.000162737089 Rises=F Damp=F + DIIS: error= 5.17D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.286623949884 IErMin= 6 ErrMin= 5.17D-04 + ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 8.18D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 + Coeff-Com: 0.657D-02-0.108D-01-0.368D-01 0.529D-01-0.939D-01 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.653D-02-0.108D-01-0.366D-01 0.526D-01-0.934D-01 0.108D+01 + Gap= 0.214 Goal= None Shift= 0.000 + RMSDP=7.45D-05 MaxDP=1.19D-03 DE=-1.63D-04 OVMax= 1.84D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -113.286668563184 Delta-E= -0.000044613300 Rises=F Damp=F + DIIS: error= 3.78D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.286668563184 IErMin= 7 ErrMin= 3.78D-04 + ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-06 BMatP= 1.32D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 + Coeff-Com: 0.374D-02-0.627D-02-0.147D-01 0.184D-01-0.656D-01-0.497D+00 + Coeff-Com: 0.156D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.373D-02-0.624D-02-0.146D-01 0.183D-01-0.653D-01-0.495D+00 + Coeff: 0.156D+01 + Gap= 0.214 Goal= None Shift= 0.000 + RMSDP=8.19D-05 MaxDP=2.94D-03 DE=-4.46D-05 OVMax= 2.29D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -113.286695547006 Delta-E= -0.000026983821 Rises=F Damp=F + DIIS: error= 1.68D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.286695547006 IErMin= 8 ErrMin= 1.68D-04 + ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 5.30D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 + Coeff-Com: 0.326D-02-0.589D-02-0.707D-02-0.154D-01 0.148D+00 0.326D-01 + Coeff-Com: -0.112D+01 0.197D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.326D-02-0.588D-02-0.706D-02-0.154D-01 0.148D+00 0.326D-01 + Coeff: -0.112D+01 0.196D+01 + Gap= 0.215 Goal= None Shift= 0.000 + RMSDP=4.63D-05 MaxDP=9.35D-04 DE=-2.70D-05 OVMax= 1.86D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -113.286702397556 Delta-E= -0.000006850551 Rises=F Damp=F + DIIS: error= 3.02D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.286702397556 IErMin= 9 ErrMin= 3.02D-05 + ErrMax= 3.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 7.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D-02 0.231D-02 0.437D-02 0.553D-02-0.241D-01 0.892D-01 + Coeff-Com: 0.127D-01-0.478D+00 0.139D+01 + Coeff: -0.136D-02 0.231D-02 0.437D-02 0.553D-02-0.241D-01 0.892D-01 + Coeff: 0.127D-01-0.478D+00 0.139D+01 + Gap= 0.215 Goal= None Shift= 0.000 + RMSDP=1.62D-05 MaxDP=6.15D-04 DE=-6.85D-06 OVMax= 4.25D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -113.286702628935 Delta-E= -0.000000231379 Rises=F Damp=F + DIIS: error= 5.80D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.286702628935 IErMin=10 ErrMin= 5.80D-06 + ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 3.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D-05 0.159D-04-0.372D-03-0.143D-02-0.929D-02-0.382D-02 + Coeff-Com: 0.104D+00-0.159D+00-0.416D-01 0.111D+01 + Coeff: 0.144D-05 0.159D-04-0.372D-03-0.143D-02-0.929D-02-0.382D-02 + Coeff: 0.104D+00-0.159D+00-0.416D-01 0.111D+01 + Gap= 0.215 Goal= None Shift= 0.000 + RMSDP=3.81D-06 MaxDP=1.58D-04 DE=-2.31D-07 OVMax= 7.68D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -113.286702634956 Delta-E= -0.000000006021 Rises=F Damp=F + DIIS: error= 2.42D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -113.286702634956 IErMin=11 ErrMin= 2.42D-06 + ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 2.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.398D-04 0.696D-04 0.305D-03 0.142D-03 0.502D-03-0.297D-02 + Coeff-Com: -0.115D-01 0.396D-01-0.510D-01-0.261D+00 0.129D+01 + Coeff: -0.398D-04 0.696D-04 0.305D-03 0.142D-03 0.502D-03-0.297D-02 + Coeff: -0.115D-01 0.396D-01-0.510D-01-0.261D+00 0.129D+01 + Gap= 0.215 Goal= None Shift= 0.000 + RMSDP=4.50D-07 MaxDP=1.24D-05 DE=-6.02D-09 OVMax= 1.07D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -113.286702635403 Delta-E= -0.000000000447 Rises=F Damp=F + DIIS: error= 4.24D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -113.286702635403 IErMin=12 ErrMin= 4.24D-07 + ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 3.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-04 0.272D-04 0.581D-04-0.472D-05-0.972D-05 0.201D-03 + Coeff-Com: -0.104D-02-0.707D-03 0.115D-01-0.304D-01-0.995D-01 0.112D+01 + Coeff: -0.158D-04 0.272D-04 0.581D-04-0.472D-05-0.972D-05 0.201D-03 + Coeff: -0.104D-02-0.707D-03 0.115D-01-0.304D-01-0.995D-01 0.112D+01 + Gap= 0.215 Goal= None Shift= 0.000 + RMSDP=1.09D-07 MaxDP=4.54D-06 DE=-4.47D-10 OVMax= 2.07D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -113.286702635419 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 1.19D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -113.286702635419 IErMin=13 ErrMin= 1.19D-07 + ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 1.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.450D-06 0.917D-06-0.103D-04-0.211D-04-0.554D-04 0.108D-03 + Coeff-Com: 0.124D-02-0.246D-02 0.275D-02 0.137D-01-0.616D-01-0.113D+00 + Coeff-Com: 0.116D+01 + Coeff: -0.450D-06 0.917D-06-0.103D-04-0.211D-04-0.554D-04 0.108D-03 + Coeff: 0.124D-02-0.246D-02 0.275D-02 0.137D-01-0.616D-01-0.113D+00 + Coeff: 0.116D+01 + Gap= 0.215 Goal= None Shift= 0.000 + RMSDP=5.25D-08 MaxDP=1.80D-06 DE=-1.52D-11 OVMax= 1.34D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -113.286702635424 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.80D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -113.286702635424 IErMin=14 ErrMin= 1.80D-08 + ErrMax= 1.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-14 BMatP= 1.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.229D-06-0.484D-06 0.280D-05 0.121D-05 0.119D-04-0.868D-04 + Coeff-Com: -0.171D-03 0.571D-03-0.100D-02-0.167D-02 0.175D-01-0.257D-01 + Coeff-Com: -0.249D+00 0.126D+01 + Coeff: 0.229D-06-0.484D-06 0.280D-05 0.121D-05 0.119D-04-0.868D-04 + Coeff: -0.171D-03 0.571D-03-0.100D-02-0.167D-02 0.175D-01-0.257D-01 + Coeff: -0.249D+00 0.126D+01 + Gap= 0.215 Goal= None Shift= 0.000 + RMSDP=3.67D-09 MaxDP=1.20D-07 DE=-5.57D-12 OVMax= 9.78D-08 + + SCF Done: E(ROHF) = -113.286702635 A.U. after 14 cycles + NFock= 14 Conv=0.37D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.131062461223D+02 PE=-3.201252841179D+02 EE= 6.724403293214D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 03:39:31 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.99D-04 + Largest core mixing into a valence orbital is 2.77D-05 + Largest valence mixing into a core orbital is 2.15D-04 + Largest core mixing into a valence orbital is 3.11D-05 + Range of M.O.s used for correlation: 3 74 + NBasis= 74 NAE= 8 NBE= 7 NFC= 2 NFV= 0 + NROrb= 72 NOA= 6 NOB= 5 NVA= 66 NVB= 67 + Singles contribution to E2= -0.3256535094D-02 + Leave Link 801 at Wed Mar 27 03:39:31 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 6 LenV= 33224870 + LASXX= 532743 LTotXX= 532743 LenRXX= 532743 + LTotAB= 562680 MaxLAS= 1578960 LenRXY= 1578960 + NonZer= 1660608 LenScr= 2949120 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 5060823 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33224870 + LASXX= 447341 LTotXX= 447341 LenRXX= 1315800 + LTotAB= 395080 MaxLAS= 1315800 LenRXY= 395080 + NonZer= 1383840 LenScr= 2621440 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4332320 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1324163636D-01 E2= -0.4846380242D-01 + alpha-beta T2 = 0.7811725560D-01 E2= -0.2771126247D+00 + beta-beta T2 = 0.1476958235D-01 E2= -0.4613336588D-01 + ANorm= 0.1052722973D+01 + E2 = -0.3749663281D+00 EUMP2 = -0.11366166896356D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.11328670264D+03 E(PMP2)= -0.11366166896D+03 + Leave Link 804 at Wed Mar 27 03:39:34 2019, MaxMem= 33554432 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5893064. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + MP4(R+Q)= 0.52765768D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.6267520D-02 conv= 1.00D-05. + RLE energy= -0.3672123948 + E3= 0.25516727D-02 EROMP3= -0.11365911729D+03 + E4(SDQ)= -0.95932928D-02 ROMP4(SDQ)= -0.11366871058D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.36704547 E(Corr)= -113.65374811 + NORM(A)= 0.10498077D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.0077028D-01 conv= 1.00D-05. + RLE energy= -0.3665522656 + DE(Corr)= -0.36396147 E(CORR)= -113.65066411 Delta= 3.08D-03 + NORM(A)= 0.10496065D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.1083363D-01 conv= 1.00D-05. + RLE energy= -0.3720273812 + DE(Corr)= -0.36726567 E(CORR)= -113.65396830 Delta=-3.30D-03 + NORM(A)= 0.10525160D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.3202837D-01 conv= 1.00D-05. + RLE energy= -0.3835743536 + DE(Corr)= -0.37030178 E(CORR)= -113.65700441 Delta=-3.04D-03 + NORM(A)= 0.10701490D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.4032169D-01 conv= 1.00D-05. + RLE energy= -0.3798634138 + DE(Corr)= -0.38513616 E(CORR)= -113.67183880 Delta=-1.48D-02 + NORM(A)= 0.10633373D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1300123D-02 conv= 1.00D-05. + RLE energy= -0.3800796582 + DE(Corr)= -0.37966421 E(CORR)= -113.66636685 Delta= 5.47D-03 + NORM(A)= 0.10643089D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.7565190D-03 conv= 1.00D-05. + RLE energy= -0.3800473118 + DE(Corr)= -0.38006159 E(CORR)= -113.66676422 Delta=-3.97D-04 + NORM(A)= 0.10644428D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.1186387D-03 conv= 1.00D-05. + RLE energy= -0.3800714637 + DE(Corr)= -0.38008242 E(CORR)= -113.66678505 Delta=-2.08D-05 + NORM(A)= 0.10644504D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 9.3459217D-04 conv= 1.00D-05. + RLE energy= -0.3800700846 + DE(Corr)= -0.38006036 E(CORR)= -113.66676300 Delta= 2.21D-05 + NORM(A)= 0.10644637D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.3991315D-04 conv= 1.00D-05. + RLE energy= -0.3800666991 + DE(Corr)= -0.38006942 E(CORR)= -113.66677206 Delta=-9.06D-06 + NORM(A)= 0.10644574D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.5041818D-04 conv= 1.00D-05. + RLE energy= -0.3800688582 + DE(Corr)= -0.38006774 E(CORR)= -113.66677037 Delta= 1.68D-06 + NORM(A)= 0.10644599D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 6.2301400D-05 conv= 1.00D-05. + RLE energy= -0.3800692509 + DE(Corr)= -0.38006901 E(CORR)= -113.66677165 Delta=-1.28D-06 + NORM(A)= 0.10644606D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.8998406D-05 conv= 1.00D-05. + RLE energy= -0.3800692840 + DE(Corr)= -0.38006910 E(CORR)= -113.66677173 Delta=-8.25D-08 + NORM(A)= 0.10644618D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.7817901D-05 conv= 1.00D-05. + RLE energy= -0.3800695611 + DE(Corr)= -0.38006948 E(CORR)= -113.66677212 Delta=-3.87D-07 + NORM(A)= 0.10644624D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 8.6850652D-06 conv= 1.00D-05. + RLE energy= -0.3800695248 + DE(Corr)= -0.38006948 E(CORR)= -113.66677212 Delta= 4.18D-09 + NORM(A)= 0.10644626D+01 + CI/CC converged in 15 iterations to DelEn= 4.18D-09 Conv= 1.00D-07 ErrA1= 8.69D-06 Conv= 1.00D-05 + Largest amplitude= 9.19D-02 + Time for triples= 34.84 seconds. + T4(CCSD)= -0.18970770D-01 + T5(CCSD)= 0.17023834D-02 + CCSD(T)= -0.11368404050D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 03:43:09 2019, MaxMem= 33554432 cpu: 48.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') + (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A') (A') (A') + The electronic state is 2-A'. + Alpha occ. eigenvalues -- -20.61403 -11.35785 -1.45737 -0.85446 -0.70645 + Alpha occ. eigenvalues -- -0.64360 -0.57968 -0.37995 + Alpha virt. eigenvalues -- 0.11331 0.15967 0.27057 0.40378 0.44305 + Alpha virt. eigenvalues -- 0.46618 0.56957 0.68011 0.73313 0.74975 + Alpha virt. eigenvalues -- 0.80376 0.84710 0.87692 0.98384 1.08557 + Alpha virt. eigenvalues -- 1.19330 1.25851 1.33260 1.56849 1.63905 + Alpha virt. eigenvalues -- 1.85759 1.86348 2.18049 2.20021 2.27874 + Alpha virt. eigenvalues -- 2.32173 2.43881 2.54314 2.78265 2.87501 + Alpha virt. eigenvalues -- 2.97145 3.00240 3.14650 3.20524 3.23669 + Alpha virt. eigenvalues -- 3.29811 3.44173 3.50780 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0.00000 + 70 6D 0 0.00023 0.00011 0.00012 -0.00001 + 71 6D+1 0.00013 0.00006 0.00006 0.00000 + 72 6D-1 0.00010 0.00005 0.00005 0.00000 + 73 6D+2 0.00100 0.00058 0.00042 0.00016 + 74 6D-2 0.00072 0.00040 0.00032 0.00008 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.963318 0.629380 0.278504 + 2 O 0.629380 7.663639 -0.056329 + 3 H 0.278504 -0.056329 0.669934 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.991193 -0.147607 -0.110716 + 2 O -0.147607 0.321503 -0.007336 + 3 H -0.110716 -0.007336 0.218622 + Mulliken charges and spin densities: + 1 2 + 1 C 0.128799 0.732870 + 2 O -0.236690 0.166560 + 3 H 0.107891 0.100570 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.236690 0.833440 + 2 O -0.236690 0.166560 + Electronic spatial extent (au): = 50.3748 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.8917 Y= 1.9764 Z= 0.0000 Tot= 2.1682 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.2296 YY= -11.3249 ZZ= -10.8762 + XY= -1.0108 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0860 YY= -0.1813 ZZ= 0.2674 + XY= -1.0108 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -1.2022 YYY= -1.7431 ZZZ= 0.0000 XYY= -1.6229 + XXY= -0.3622 XXZ= 0.0000 XZZ= -0.1321 YZZ= -0.6320 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.1560 YYYY= -38.7052 ZZZZ= -9.3949 XXXY= 1.0290 + XXXZ= 0.0000 YYYX= 0.1900 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.4368 XXZZ= -4.0631 YYZZ= -7.9229 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6861 + N-N= 2.648830242808D+01 E-N=-3.201252840243D+02 KE= 1.131062461223D+02 + Symmetry A' KE= 1.093968590265D+02 + Symmetry A" KE= 3.709387095814D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.614025 29.195275 + 2 O -11.357849 16.027729 + 3 O -1.457366 2.775904 + 4 O -0.854465 1.831709 + 5 O -0.706450 2.012944 + 6 O -0.643600 1.854694 + 7 O -0.579675 2.020377 + 8 O -0.379951 1.668981 + 9 V 0.113309 1.335056 + 10 V 0.159667 0.493930 + 11 V 0.270572 0.656420 + 12 V 0.403780 0.851376 + 13 V 0.443053 1.188867 + 14 V 0.466177 0.948810 + 15 V 0.569573 1.546870 + 16 V 0.680113 1.372370 + 17 V 0.733128 1.074136 + 18 V 0.749753 1.855322 + 19 V 0.803758 1.728222 + 20 V 0.847104 1.812578 + 21 V 0.876919 1.367898 + 22 V 0.983836 1.432562 + 23 V 1.085571 1.661297 + 24 V 1.193299 1.555119 + 25 V 1.258509 2.061730 + 26 V 1.332604 2.811483 + 27 V 1.568491 2.777507 + 28 V 1.639053 3.184949 + 29 V 1.857590 2.402459 + 30 V 1.863478 2.624455 + 31 V 2.180495 3.365538 + 32 V 2.200207 3.991349 + 33 V 2.278739 3.304102 + 34 V 2.321730 4.577619 + 35 V 2.438806 3.562676 + 36 V 2.543143 4.314911 + 37 V 2.782652 4.134566 + 38 V 2.875009 3.469823 + 39 V 2.971450 3.856471 + 40 V 3.002403 3.715133 + 41 V 3.146499 4.145520 + 42 V 3.205244 4.312524 + 43 V 3.236685 4.335147 + 44 V 3.298114 4.114586 + 45 V 3.441729 5.079046 + 46 V 3.507797 5.257215 + 47 V 3.520909 4.713932 + 48 V 3.602529 5.286715 + 49 V 3.704885 4.781577 + 50 V 3.884775 4.915558 + 51 V 4.080061 5.604810 + 52 V 4.099222 4.704760 + 53 V 4.179162 7.088325 + 54 V 4.505068 8.130260 + 55 V 4.624431 7.544254 + 56 V 4.771125 7.378658 + 57 V 4.902268 5.551209 + 58 V 5.036855 6.057185 + 59 V 5.137225 6.766007 + 60 V 5.541932 8.065954 + 61 V 5.594222 6.486267 + 62 V 5.601463 6.890158 + 63 V 6.022435 7.029582 + 64 V 6.110734 7.531072 + 65 V 6.597900 9.917759 + 66 V 6.643960 8.588914 + 67 V 6.798977 9.308688 + 68 V 6.801646 9.320987 + 69 V 6.989160 8.920494 + 70 V 7.267657 9.350668 + 71 V 7.345733 9.371186 + 72 V 7.501465 10.416650 + 73 V 9.418236 23.617046 + 74 V 12.734574 31.639552 + Total kinetic energy from orbitals= 1.147752275010D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.37216 418.37366 149.28612 139.55443 + 2 O(17) 0.02575 -15.61026 -5.57013 -5.20702 + 3 H(1) 0.05178 231.44433 82.58509 77.20152 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.486025 -0.116039 -0.369986 + 2 Atom 0.793938 -0.319117 -0.474822 + 3 Atom 0.026235 0.009187 -0.035422 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.449350 0.000000 0.000000 + 2 Atom 0.347023 0.000000 0.000000 + 3 Atom -0.035665 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3700 -49.649 -17.716 -16.561 0.0000 0.0000 1.0000 + 1 C(13) Bbb -0.3559 -47.755 -17.040 -15.929 -0.4709 0.8822 0.0000 + Bcc 0.7259 97.403 34.756 32.490 0.8822 0.4709 0.0000 + + Baa -0.4748 34.358 12.260 11.461 0.0000 0.0000 1.0000 + 2 O(17) Bbb -0.4184 30.278 10.804 10.100 -0.2752 0.9614 0.0000 + Bcc 0.8933 -64.636 -23.064 -21.560 0.9614 0.2752 0.0000 + + Baa -0.0354 -18.899 -6.744 -6.304 0.0000 0.0000 1.0000 + 3 H(1) Bbb -0.0190 -10.115 -3.609 -3.374 0.6195 0.7850 0.0000 + Bcc 0.0544 29.015 10.353 9.678 0.7850 -0.6195 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 03:43:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H1O1(2)\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\O,1,1.17621067\H + ,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2-A'\HF=- + 113.2867026\MP2=-113.661669\MP3=-113.6591173\PUHF=-113.2867026\PMP2-0= + -113.661669\MP4SDQ=-113.6687106\CCSD=-113.6667721\CCSD(T)=-113.6840405 + \RMSD=3.673e-09\PG=CS [SG(C1H1O1)]\\@ + + + WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. + IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY + AND HAVE ALL THE WORRY. + Job cpu time: 0 days 0 hours 0 minutes 52.6 seconds. + File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 03:43:09 2019. diff --git a/G09/Molecules/VTZ/HCO.xyz b/G09/Molecules/VTZ/HCO.xyz new file mode 100644 index 0000000..d2b7124 --- /dev/null +++ b/G09/Molecules/VTZ/HCO.xyz @@ -0,0 +1,8 @@ +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/G09/Molecules/VTZ/HCl.inp b/G09/Molecules/VTZ/HCl.inp new file mode 100644 index 0000000..b5bb2c5 --- /dev/null +++ b/G09/Molecules/VTZ/HCl.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/G09/Molecules/VTZ/HCl.out b/G09/Molecules/VTZ/HCl.out new file mode 100644 index 0000000..8642cf6 --- /dev/null +++ b/G09/Molecules/VTZ/HCl.out @@ -0,0 +1,2109 @@ + Entering Gaussian System, Link 0=g09 + Input=HCl.inp + Output=HCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192820.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192821. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 03:43:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + H 1 R + Variables: + R 1.28367 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 1 + AtmWgt= 34.9688527 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 2.7928460 + AtZNuc= 17.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 03:43:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.283673 + --------------------------------------------------------------------- + Stoichiometry ClH + Framework group C*V[C*(HCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.071315 + 2 1 0 0.000000 0.000000 -1.212358 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522 + Leave Link 202 at Wed Mar 27 03:43:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 68 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.134766159317 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.134766159317 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.134766159317 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.134766159317 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.134766159317 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.134766159317 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.134766159317 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.134766159317 + 0.7060000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 0.000000000000 -2.291024708397 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 0.000000000000 -2.291024708397 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 0.000000000000 -2.291024708397 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.291024708397 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -2.291024708397 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -2.291024708397 + 0.1057000000D+01 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 12 symmetry adapted cartesian basis functions of B1 symmetry. + There are 12 symmetry adapted cartesian basis functions of B2 symmetry. + There are 22 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 11 symmetry adapted basis functions of B2 symmetry. + 48 basis functions, 111 primitive gaussians, 54 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 7.0080237444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 03:43:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 48 RedAO= T EigKep= 8.18D-03 NBF= 22 4 11 11 + NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 11 11 + Leave Link 302 at Wed Mar 27 03:43:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 03:43:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -459.666455343859 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) + (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) + (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + (PI) (PI) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Wed Mar 27 03:43:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2702926. + IVT= 28082 IEndB= 28082 NGot= 33554432 MDV= 33157845 + LenX= 33157845 LenY= 33154488 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -460.085819237677 + DIIS: error= 7.52D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.085819237677 IErMin= 1 ErrMin= 7.52D-02 + ErrMax= 7.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.21D-01 + IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.600 Goal= None Shift= 0.000 + GapD= 0.600 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.79D-03 MaxDP=5.95D-02 OVMax= 2.34D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -460.106300096956 Delta-E= -0.020480859279 Rises=F Damp=F + DIIS: error= 2.18D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.106300096956 IErMin= 2 ErrMin= 2.18D-03 + ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 1.21D-01 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 + Coeff-Com: -0.156D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.152D-01 0.102D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=4.62D-04 MaxDP=8.60D-03 DE=-2.05D-02 OVMax= 6.79D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -460.106642146807 Delta-E= -0.000342049852 Rises=F Damp=F + DIIS: error= 8.67D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.106642146807 IErMin= 3 ErrMin= 8.67D-04 + ErrMax= 8.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 2.84D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.67D-03 + Coeff-Com: -0.715D-03-0.387D-01 0.104D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.709D-03-0.383D-01 0.104D+01 + Gap= 0.597 Goal= None Shift= 0.000 + RMSDP=9.07D-05 MaxDP=1.25D-03 DE=-3.42D-04 OVMax= 3.21D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -460.106675548213 Delta-E= -0.000033401406 Rises=F Damp=F + DIIS: error= 3.14D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -460.106675548213 IErMin= 4 ErrMin= 3.14D-04 + ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 2.26D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 + Coeff-Com: -0.329D-03-0.623D-01 0.145D+00 0.917D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.328D-03-0.622D-01 0.145D+00 0.917D+00 + Gap= 0.598 Goal= None Shift= 0.000 + RMSDP=3.24D-05 MaxDP=4.12D-04 DE=-3.34D-05 OVMax= 7.87D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -460.106680578550 Delta-E= -0.000005030337 Rises=F Damp=F + DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.106680578550 IErMin= 5 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 2.97D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.513D-03 0.116D-01-0.969D-01-0.307D+00 0.139D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.513D-03 0.116D-01-0.968D-01-0.307D+00 0.139D+01 + Gap= 0.598 Goal= None Shift= 0.000 + RMSDP=1.60D-05 MaxDP=2.06D-04 DE=-5.03D-06 OVMax= 6.02D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -460.106681294332 Delta-E= -0.000000715782 Rises=F Damp=F + DIIS: error= 1.31D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.106681294332 IErMin= 6 ErrMin= 1.31D-05 + ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 2.28D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.542D-04-0.805D-03 0.134D-01 0.178D-01-0.193D+00 0.116D+01 + Coeff: -0.542D-04-0.805D-03 0.134D-01 0.178D-01-0.193D+00 0.116D+01 + Gap= 0.598 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=2.35D-05 DE=-7.16D-07 OVMax= 4.65D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -460.106681303499 Delta-E= -0.000000009168 Rises=F Damp=F + DIIS: error= 2.94D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.106681303499 IErMin= 7 ErrMin= 2.94D-06 + ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 4.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.351D-04-0.623D-03 0.618D-02 0.163D-01-0.885D-01 0.877D-01 + Coeff-Com: 0.979D+00 + Coeff: -0.351D-04-0.623D-03 0.618D-02 0.163D-01-0.885D-01 0.877D-01 + Coeff: 0.979D+00 + Gap= 0.598 Goal= None Shift= 0.000 + RMSDP=4.18D-07 MaxDP=5.66D-06 DE=-9.17D-09 OVMax= 1.14D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -460.106681303813 Delta-E= -0.000000000314 Rises=F Damp=F + DIIS: error= 3.09D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -460.106681303813 IErMin= 8 ErrMin= 3.09D-07 + ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 1.78D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.457D-05 0.810D-04-0.945D-03-0.199D-02 0.131D-01-0.382D-01 + Coeff-Com: -0.689D-01 0.110D+01 + Coeff: 0.457D-05 0.810D-04-0.945D-03-0.199D-02 0.131D-01-0.382D-01 + Coeff: -0.689D-01 0.110D+01 + Gap= 0.598 Goal= None Shift= 0.000 + RMSDP=4.13D-08 MaxDP=5.98D-07 DE=-3.14D-10 OVMax= 9.24D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -460.106681303817 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 3.92D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.106681303817 IErMin= 9 ErrMin= 3.92D-08 + ErrMax= 3.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-14 BMatP= 2.26D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.911D-06-0.153D-04 0.182D-03 0.412D-03-0.267D-02 0.914D-02 + Coeff-Com: 0.948D-02-0.297D+00 0.128D+01 + Coeff: -0.911D-06-0.153D-04 0.182D-03 0.412D-03-0.267D-02 0.914D-02 + Coeff: 0.948D-02-0.297D+00 0.128D+01 + Gap= 0.598 Goal= None Shift= 0.000 + RMSDP=6.21D-09 MaxDP=8.33D-08 DE=-4.09D-12 OVMax= 1.74D-07 + + SCF Done: E(ROHF) = -460.106681304 A.U. after 9 cycles + NFock= 9 Conv=0.62D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.600984695133D+02 PE=-1.109892258564D+03 EE= 1.826790840029D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 03:43:11 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.97D-04 + Largest core mixing into a valence orbital is 1.43D-04 + Largest valence mixing into a core orbital is 3.97D-04 + Largest core mixing into a valence orbital is 1.43D-04 + Range of M.O.s used for correlation: 6 48 + NBasis= 48 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 43 NOA= 4 NOB= 4 NVA= 39 NVB= 39 + Singles contribution to E2= -0.1113024375D-14 + Leave Link 801 at Wed Mar 27 03:43:11 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33275383 + LASXX= 37527 LTotXX= 37527 LenRXX= 37527 + LTotAB= 41282 MaxLAS= 255420 LenRXY= 255420 + NonZer= 273996 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1079379 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33275383 + LASXX= 37527 LTotXX= 37527 LenRXX= 255420 + LTotAB= 33942 MaxLAS= 255420 LenRXY= 33942 + NonZer= 273996 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1075794 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8887820893D-02 E2= -0.2365401894D-01 + alpha-beta T2 = 0.5286136903D-01 E2= -0.1553956715D+00 + beta-beta T2 = 0.8887820893D-02 E2= -0.2365401894D-01 + ANorm= 0.1034715908D+01 + E2 = -0.2027037094D+00 EUMP2 = -0.46030938501321D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.46010668130D+03 E(PMP2)= -0.46030938501D+03 + Leave Link 804 at Wed Mar 27 03:43:12 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2637454. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.25768821D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.8829335D-02 conv= 1.00D-05. + RLE energy= -0.1975625275 + E3= -0.20493850D-01 EROMP3= -0.46032987886D+03 + E4(SDQ)= 0.45878857D-04 ROMP4(SDQ)= -0.46032983298D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19742874 E(Corr)= -460.30411004 + NORM(A)= 0.10327446D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6998937D-01 conv= 1.00D-05. + RLE energy= -0.2045871620 + DE(Corr)= -0.21762538 E(CORR)= -460.32430668 Delta=-2.02D-02 + NORM(A)= 0.10351807D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2376907D-01 conv= 1.00D-05. + RLE energy= -0.2153858106 + DE(Corr)= -0.21901605 E(CORR)= -460.32569735 Delta=-1.39D-03 + NORM(A)= 0.10394936D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.2043056D-02 conv= 1.00D-05. + RLE energy= -0.2206702044 + DE(Corr)= -0.22122444 E(CORR)= -460.32790574 Delta=-2.21D-03 + NORM(A)= 0.10419171D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4715364D-02 conv= 1.00D-05. + RLE energy= -0.2224287479 + DE(Corr)= -0.22239425 E(CORR)= -460.32907555 Delta=-1.17D-03 + NORM(A)= 0.10427512D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.8275176D-03 conv= 1.00D-05. + RLE energy= -0.2228397087 + DE(Corr)= -0.22275467 E(CORR)= -460.32943597 Delta=-3.60D-04 + NORM(A)= 0.10429448D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.3920768D-05 conv= 1.00D-05. + RLE energy= -0.2228382061 + DE(Corr)= -0.22283896 E(CORR)= -460.32952026 Delta=-8.43D-05 + NORM(A)= 0.10429442D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7771380D-05 conv= 1.00D-05. + RLE energy= -0.2228388654 + DE(Corr)= -0.22283869 E(CORR)= -460.32951999 Delta= 2.69D-07 + NORM(A)= 0.10429445D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.3239412D-06 conv= 1.00D-05. + RLE energy= -0.2228388064 + DE(Corr)= -0.22283880 E(CORR)= -460.32952011 Delta=-1.16D-07 + NORM(A)= 0.10429445D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0924988D-06 conv= 1.00D-05. + RLE energy= -0.2228388176 + DE(Corr)= -0.22283882 E(CORR)= -460.32952012 Delta=-1.55D-08 + NORM(A)= 0.10429445D+01 + CI/CC converged in 10 iterations to DelEn=-1.55D-08 Conv= 1.00D-07 ErrA1= 1.09D-06 Conv= 1.00D-05 + Largest amplitude= 4.35D-02 + Time for triples= 22.88 seconds. + T4(CCSD)= -0.77309599D-02 + T5(CCSD)= 0.59189975D-04 + CCSD(T)= -0.46033719189D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 03:45:48 2019, MaxMem= 33554432 cpu: 26.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) + (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + (PI) (PI) (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.84633 -10.57211 -8.03918 -8.03703 -8.03703 + Alpha occ. eigenvalues -- -1.11392 -0.62183 -0.47518 -0.47518 + Alpha virt. eigenvalues -- 0.12307 0.32866 0.49075 0.49075 0.49639 + Alpha virt. eigenvalues -- 0.56568 0.56568 0.65852 0.65852 0.72483 + Alpha virt. eigenvalues -- 0.94672 1.07357 1.07357 1.49116 2.15843 + Alpha virt. eigenvalues -- 2.19595 2.19595 2.23664 2.23664 2.33950 + Alpha virt. eigenvalues -- 2.33950 2.40818 2.40818 2.43490 2.54433 + Alpha virt. eigenvalues -- 2.54433 2.59872 2.59872 2.74138 3.20806 + Alpha virt. eigenvalues -- 3.57462 3.57462 3.94881 3.94881 4.30429 + Alpha virt. eigenvalues -- 4.39414 4.39414 4.72951 6.25195 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.84633 -10.57211 -8.03918 -8.03703 -8.03703 + 1 1 Cl 1S 0.99953 -0.28119 -0.00120 0.00000 0.00000 + 2 2S 0.00197 0.97854 0.00529 0.00000 0.00000 + 3 3S 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0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + 35 2 H 1S 0.21972 0.10986 0.10986 0.00000 + 36 2S 0.47112 0.23556 0.23556 0.00000 + 37 3S 0.06711 0.03355 0.03355 0.00000 + 38 4PX 0.00148 0.00074 0.00074 0.00000 + 39 4PY 0.00148 0.00074 0.00074 0.00000 + 40 4PZ 0.00777 0.00388 0.00388 0.00000 + 41 5PX 0.01891 0.00946 0.00946 0.00000 + 42 5PY 0.01891 0.00946 0.00946 0.00000 + 43 5PZ 0.02013 0.01006 0.01006 0.00000 + 44 6D 0 0.00139 0.00069 0.00069 0.00000 + 45 6D+1 0.00112 0.00056 0.00056 0.00000 + 46 6D-1 0.00112 0.00056 0.00056 0.00000 + 47 6D+2 0.00000 0.00000 0.00000 0.00000 + 48 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.820435 0.349294 + 2 H 0.349294 0.480977 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl -0.169729 0.000000 + 2 H 0.169729 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 0.000000 + Electronic spatial extent (au): = 34.0008 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.2783 Tot= 1.2783 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.9806 YY= -13.9806 ZZ= -10.2958 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.2283 YY= -1.2283 ZZ= 2.4565 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8280 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1785 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1785 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.8335 YYYY= -15.8335 ZZZZ= -13.3346 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.2778 XXZZ= -5.6657 YYZZ= -5.6657 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.008023744446D+00 E-N=-1.109892258116D+03 KE= 4.600984695133D+02 + Symmetry A1 KE= 3.685826324360D+02 + Symmetry A2 KE=-7.227976077913D-51 + Symmetry B1 KE= 4.575791853864D+01 + Symmetry B2 KE= 4.575791853864D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.846327 137.134496 + 2 O -10.572113 21.788671 + 3 O -8.039184 20.618986 + 4 O -8.037035 20.657824 + 5 O -8.037035 20.657824 + 6 O -1.113920 2.806258 + 7 O -0.621832 1.942904 + 8 O -0.475183 2.221135 + 9 O -0.475183 2.221135 + 10 V 0.123070 0.839388 + 11 V 0.328660 0.868037 + 12 V 0.490753 1.421116 + 13 V 0.490753 1.421116 + 14 V 0.496389 1.699347 + 15 V 0.565683 1.209374 + 16 V 0.565683 1.209374 + 17 V 0.658516 1.375111 + 18 V 0.658516 1.375111 + 19 V 0.724832 2.371065 + 20 V 0.946716 1.721249 + 21 V 1.073574 1.482519 + 22 V 1.073574 1.482519 + 23 V 1.491164 2.604461 + 24 V 2.158430 3.625486 + 25 V 2.195954 3.839376 + 26 V 2.195954 3.839376 + 27 V 2.236642 4.176370 + 28 V 2.236642 4.176370 + 29 V 2.339499 3.095143 + 30 V 2.339499 3.095143 + 31 V 2.408178 3.177000 + 32 V 2.408178 3.177000 + 33 V 2.434900 4.555573 + 34 V 2.544334 7.363088 + 35 V 2.544334 7.363088 + 36 V 2.598724 4.873444 + 37 V 2.598724 4.873444 + 38 V 2.741384 6.490098 + 39 V 3.208060 6.080663 + 40 V 3.574620 3.965820 + 41 V 3.574620 3.965820 + 42 V 3.948811 4.630136 + 43 V 3.948811 4.630136 + 44 V 4.304288 8.124795 + 45 V 4.394142 4.940495 + 46 V 4.394142 4.940495 + 47 V 4.729506 7.486402 + 48 V 6.251951 11.303824 + Total kinetic energy from orbitals= 4.600984695133D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 03:45:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1H1\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367324\\Ver + sion=ES64L-G09RevD.01\State=1-SG\HF=-460.1066813\MP2=-460.309385\MP3=- + 460.3298789\PUHF=-460.1066813\PMP2-0=-460.309385\MP4SDQ=-460.329833\CC + SD=-460.3295201\CCSD(T)=-460.3371919\RMSD=6.206e-09\PG=C*V [C*(H1Cl1)] + \\@ + + + ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS + TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD + BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, + UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN + Job cpu time: 0 days 0 hours 0 minutes 28.5 seconds. + File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 03:45:48 2019. diff --git a/G09/Molecules/VTZ/HCl.xyz b/G09/Molecules/VTZ/HCl.xyz new file mode 100644 index 0000000..3fd1528 --- /dev/null +++ b/G09/Molecules/VTZ/HCl.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/G09/Molecules/VTZ/HF.inp b/G09/Molecules/VTZ/HF.inp new file mode 100644 index 0000000..ed2751b --- /dev/null +++ b/G09/Molecules/VTZ/HF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +F +H,1,R + +R=0.91945793 diff --git a/G09/Molecules/VTZ/HF.out b/G09/Molecules/VTZ/HF.out new file mode 100644 index 0000000..52c5e2f --- /dev/null +++ b/G09/Molecules/VTZ/HF.out @@ -0,0 +1,1863 @@ + Entering Gaussian System, Link 0=g09 + Input=HF.inp + Output=HF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192854.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192855. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 03:45:48 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + H 1 R + Variables: + R 0.91946 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 1 + AtmWgt= 18.9984033 1.0078250 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.7928460 + AtZNuc= 9.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.919458 + --------------------------------------------------------------------- + Stoichiometry FH + Framework group C*V[C*(HF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.091946 + 2 1 0 0.000000 0.000000 -0.827512 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053 + Leave Link 202 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 34 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841 + 0.2257000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.173752367841 + 0.3041000000D+00 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.173752367841 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.173752367841 + 0.9132000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.173752367841 + 0.2672000000D+00 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.173752367841 + 0.3107000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.173752367841 + 0.8550000000D+00 0.1000000000D+01 + Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.173752367841 + 0.1917000000D+01 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.563771310569 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.563771310569 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.563771310569 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.563771310569 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.563771310569 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.563771310569 + 0.1057000000D+01 0.1000000000D+01 + There are 24 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 44 basis functions, 69 primitive gaussians, 50 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 5.1797855257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 44 RedAO= T EigKep= 7.59D-03 NBF= 20 4 10 10 + NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 + Leave Link 302 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -100.055663281210 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI) + (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2475875. + IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 + LenX= 33266649 LenY= 33263708 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -100.024099493520 + DIIS: error= 4.74D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -100.024099493520 IErMin= 1 ErrMin= 4.74D-02 + ErrMax= 4.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01 + IDIUse=3 WtCom= 5.26D-01 WtEn= 4.74D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.718 Goal= None Shift= 0.000 + GapD= 0.718 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.56D-03 MaxDP=3.10D-02 OVMax= 7.09D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -100.048284083561 Delta-E= -0.024184590041 Rises=F Damp=F + DIIS: error= 2.40D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -100.048284083561 IErMin= 2 ErrMin= 2.40D-02 + ErrMax= 2.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-02 BMatP= 1.29D-01 + IDIUse=3 WtCom= 7.60D-01 WtEn= 2.40D-01 + Coeff-Com: 0.223D+00 0.777D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.169D+00 0.831D+00 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=1.37D-03 MaxDP=1.83D-02 DE=-2.42D-02 OVMax= 2.92D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -100.056744848660 Delta-E= -0.008460765100 Rises=F Damp=F + DIIS: error= 8.08D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -100.056744848660 IErMin= 3 ErrMin= 8.08D-03 + ErrMax= 8.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-03 BMatP= 2.05D-02 + IDIUse=3 WtCom= 9.19D-01 WtEn= 8.08D-02 + Coeff-Com: -0.245D-01 0.233D+00 0.792D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.225D-01 0.214D+00 0.808D+00 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=3.52D-04 MaxDP=4.03D-03 DE=-8.46D-03 OVMax= 1.04D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -100.057877870696 Delta-E= -0.001133022035 Rises=F Damp=F + DIIS: error= 5.54D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -100.057877870696 IErMin= 4 ErrMin= 5.54D-04 + ErrMax= 5.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 2.37D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.54D-03 + Coeff-Com: 0.517D-02-0.787D-01-0.191D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.515D-02-0.783D-01-0.190D+00 0.126D+01 + Gap= 0.785 Goal= None Shift= 0.000 + RMSDP=5.66D-05 MaxDP=6.25D-04 DE=-1.13D-03 OVMax= 1.52D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -100.057890197419 Delta-E= -0.000012326724 Rises=F Damp=F + DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -100.057890197419 IErMin= 5 ErrMin= 1.13D-04 + ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-07 BMatP= 1.13D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 + Coeff-Com: 0.751D-03-0.386D-02-0.150D-01-0.159D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.750D-03-0.385D-02-0.150D-01-0.158D+00 0.118D+01 + Gap= 0.785 Goal= None Shift= 0.000 + RMSDP=1.24D-05 MaxDP=1.19D-04 DE=-1.23D-05 OVMax= 4.57D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -100.057890876282 Delta-E= -0.000000678863 Rises=F Damp=F + DIIS: error= 2.47D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -100.057890876282 IErMin= 6 ErrMin= 2.47D-05 + ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 3.82D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.271D-03 0.322D-02 0.868D-02-0.205D-01-0.235D+00 0.124D+01 + Coeff: -0.271D-03 0.322D-02 0.868D-02-0.205D-01-0.235D+00 0.124D+01 + Gap= 0.786 Goal= None Shift= 0.000 + RMSDP=2.58D-06 MaxDP=2.56D-05 DE=-6.79D-07 OVMax= 9.76D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -100.057890898860 Delta-E= -0.000000022578 Rises=F Damp=F + DIIS: error= 2.76D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -100.057890898860 IErMin= 7 ErrMin= 2.76D-06 + ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D-04-0.303D-03-0.858D-03 0.941D-02-0.147D-01-0.996D-01 + Coeff-Com: 0.111D+01 + Coeff: 0.102D-04-0.303D-03-0.858D-03 0.941D-02-0.147D-01-0.996D-01 + Coeff: 0.111D+01 + Gap= 0.786 Goal= None Shift= 0.000 + RMSDP=2.52D-07 MaxDP=3.09D-06 DE=-2.26D-08 OVMax= 6.39D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -100.057890899029 Delta-E= -0.000000000168 Rises=F Damp=F + DIIS: error= 2.25D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -100.057890899029 IErMin= 8 ErrMin= 2.25D-07 + ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 2.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.321D-06 0.360D-04 0.128D-03-0.187D-02 0.423D-02 0.178D-01 + Coeff-Com: -0.292D+00 0.127D+01 + Coeff: 0.321D-06 0.360D-04 0.128D-03-0.187D-02 0.423D-02 0.178D-01 + Coeff: -0.292D+00 0.127D+01 + Gap= 0.786 Goal= None Shift= 0.000 + RMSDP=4.42D-08 MaxDP=4.90D-07 DE=-1.68D-10 OVMax= 9.14D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -100.057890899031 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.76D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -100.057890899031 IErMin= 9 ErrMin= 1.76D-08 + ErrMax= 1.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-15 BMatP= 1.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-06-0.139D-05-0.755D-05 0.160D-03-0.377D-03-0.141D-02 + Coeff-Com: 0.285D-01-0.171D+00 0.114D+01 + Coeff: -0.180D-06-0.139D-05-0.755D-05 0.160D-03-0.377D-03-0.141D-02 + Coeff: 0.285D-01-0.171D+00 0.114D+01 + Gap= 0.786 Goal= None Shift= 0.000 + RMSDP=5.14D-09 MaxDP=6.21D-08 DE=-2.36D-12 OVMax= 9.99D-08 + + SCF Done: E(ROHF) = -100.057890899 A.U. after 9 cycles + NFock= 9 Conv=0.51D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.000200921245D+02 PE=-2.506452498724D+02 EE= 4.538748132318D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 03:45:50 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.75D-05 + Largest core mixing into a valence orbital is 1.65D-05 + Largest valence mixing into a core orbital is 9.75D-05 + Largest core mixing into a valence orbital is 1.65D-05 + Range of M.O.s used for correlation: 2 44 + NBasis= 44 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 43 NOA= 4 NOB= 4 NVA= 39 NVB= 39 + Singles contribution to E2= -0.3604028587D-16 + Leave Link 801 at Wed Mar 27 03:45:50 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33300334 + LASXX= 37527 LTotXX= 37527 LenRXX= 37527 + LTotAB= 41282 MaxLAS= 219300 LenRXY= 219300 + NonZer= 237360 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 977723 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33300334 + LASXX= 37527 LTotXX= 37527 LenRXX= 219300 + LTotAB= 33942 MaxLAS= 219300 LenRXY= 33942 + NonZer= 237360 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 974138 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6474733843D-02 E2= -0.3470222068D-01 + alpha-beta T2 = 0.3590570321D-01 E2= -0.2024883332D+00 + beta-beta T2 = 0.6474733843D-02 E2= -0.3470222068D-01 + ANorm= 0.1024136305D+01 + E2 = -0.2718927745D+00 EUMP2 = -0.10032978367355D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10005789090D+03 E(PMP2)= -0.10032978367D+03 + Leave Link 804 at Wed Mar 27 03:45:51 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.28517114D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.7951677D-02 conv= 1.00D-05. + RLE energy= -0.2692286809 + E3= -0.16125585D-03 EROMP3= -0.10032994493D+03 + E4(SDQ)= -0.24841137D-02 ROMP4(SDQ)= -0.10033242904D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26920232 E(Corr)= -100.32709322 + NORM(A)= 0.10235663D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3843646D-01 conv= 1.00D-05. + RLE energy= -0.2692356176 + DE(Corr)= -0.26923826 E(CORR)= -100.32712916 Delta=-3.59D-05 + NORM(A)= 0.10234790D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1926559D-01 conv= 1.00D-05. + RLE energy= -0.2718365850 + DE(Corr)= -0.26988327 E(CORR)= -100.32777417 Delta=-6.45D-04 + NORM(A)= 0.10240895D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.1742403D-02 conv= 1.00D-05. + RLE energy= -0.2749341552 + DE(Corr)= -0.27190683 E(CORR)= -100.32979773 Delta=-2.02D-03 + NORM(A)= 0.10254913D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.5522399D-02 conv= 1.00D-05. + RLE energy= -0.2739124686 + DE(Corr)= -0.27497395 E(CORR)= -100.33286485 Delta=-3.07D-03 + NORM(A)= 0.10249824D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.2371872D-03 conv= 1.00D-05. + RLE energy= -0.2740801540 + DE(Corr)= -0.27389877 E(CORR)= -100.33178967 Delta= 1.08D-03 + NORM(A)= 0.10250702D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.9991321D-05 conv= 1.00D-05. + RLE energy= -0.2740819176 + DE(Corr)= -0.27408245 E(CORR)= -100.33197334 Delta=-1.84D-04 + NORM(A)= 0.10250709D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.4090873D-05 conv= 1.00D-05. + RLE energy= -0.2740821677 + DE(Corr)= -0.27408212 E(CORR)= -100.33197302 Delta= 3.30D-07 + NORM(A)= 0.10250711D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.0226750D-06 conv= 1.00D-05. + RLE energy= -0.2740821240 + DE(Corr)= -0.27408211 E(CORR)= -100.33197300 Delta= 1.05D-08 + NORM(A)= 0.10250712D+01 + CI/CC converged in 9 iterations to DelEn= 1.05D-08 Conv= 1.00D-07 ErrA1= 8.02D-06 Conv= 1.00D-05 + Largest amplitude= 4.02D-02 + Time for triples= 28.43 seconds. + T4(CCSD)= -0.66139617D-02 + T5(CCSD)= 0.23620587D-03 + CCSD(T)= -0.10033835076D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 03:48:34 2019, MaxMem= 33554432 cpu: 31.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI) + (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -26.28634 -1.59343 -0.75937 -0.64298 -0.64298 + Alpha virt. eigenvalues -- 0.14259 0.56041 0.81768 0.85102 0.85102 + Alpha virt. eigenvalues -- 0.98992 0.98992 1.44093 1.55217 2.22970 + Alpha virt. eigenvalues -- 2.22970 2.28792 2.53211 2.53211 3.20477 + Alpha virt. eigenvalues -- 3.54084 3.54084 3.85315 3.85315 4.23493 + Alpha virt. eigenvalues -- 4.29475 4.29475 5.10964 5.35072 5.35072 + Alpha virt. eigenvalues -- 6.25400 7.41069 7.41069 7.59630 7.59630 + Alpha virt. eigenvalues -- 8.43074 8.43074 8.49696 8.90862 8.90862 + Alpha virt. eigenvalues -- 9.33042 9.33042 9.68585 12.45248 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -26.28634 -1.59343 -0.75937 -0.64298 -0.64298 + 1 1 F 1S 0.97662 -0.21621 -0.05268 0.00000 0.00000 + 2 2S -0.00802 0.52713 0.12812 0.00000 0.00000 + 3 3S 0.04368 0.15674 0.04495 0.00000 0.00000 + 4 4S 0.00235 0.32904 0.20954 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.38205 + 6 5PY 0.00000 0.00000 0.00000 0.38205 0.00000 + 7 5PZ -0.00131 -0.03391 0.32250 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.46628 + 9 6PY 0.00000 0.00000 0.00000 0.46628 0.00000 + 10 6PZ 0.00126 -0.04855 0.39497 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.35208 + 12 7PY 0.00000 0.00000 0.00000 0.35208 0.00000 + 13 7PZ -0.00017 -0.00966 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0.00000 0.00120 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00004 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 + 41 6D+1 0.00009 + 42 6D-1 0.00000 0.00009 + 43 6D+2 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.96297 0.98149 0.98149 0.00000 + 2 2S 1.04918 0.52459 0.52459 0.00000 + 3 3S 0.26220 0.13110 0.13110 0.00000 + 4 4S 0.63605 0.31803 0.31803 0.00000 + 5 5PX 0.56086 0.28043 0.28043 0.00000 + 6 5PY 0.56086 0.28043 0.28043 0.00000 + 7 5PZ 0.42306 0.21153 0.21153 0.00000 + 8 6PX 0.87210 0.43605 0.43605 0.00000 + 9 6PY 0.87210 0.43605 0.43605 0.00000 + 10 6PZ 0.71635 0.35818 0.35818 0.00000 + 11 7PX 0.52768 0.26384 0.26384 0.00000 + 12 7PY 0.52768 0.26384 0.26384 0.00000 + 13 7PZ 0.36794 0.18397 0.18397 0.00000 + 14 8D 0 0.00082 0.00041 0.00041 0.00000 + 15 8D+1 0.00010 0.00005 0.00005 0.00000 + 16 8D-1 0.00010 0.00005 0.00005 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00684 0.00342 0.00342 0.00000 + 20 9D+1 0.00085 0.00042 0.00042 0.00000 + 21 9D-1 0.00085 0.00042 0.00042 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00037 0.00019 0.00019 0.00000 + 25 10F+1 0.00005 0.00003 0.00003 0.00000 + 26 10F-1 0.00005 0.00003 0.00003 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.23918 0.11959 0.11959 0.00000 + 32 2S 0.28939 0.14469 0.14469 0.00000 + 33 3S 0.01520 0.00760 0.00760 0.00000 + 34 4PX 0.00479 0.00239 0.00239 0.00000 + 35 4PY 0.00479 0.00239 0.00239 0.00000 + 36 4PZ 0.01579 0.00789 0.00789 0.00000 + 37 5PX 0.02930 0.01465 0.01465 0.00000 + 38 5PY 0.02930 0.01465 0.01465 0.00000 + 39 5PZ 0.01247 0.00623 0.00623 0.00000 + 40 6D 0 0.00218 0.00109 0.00109 0.00000 + 41 6D+1 0.00427 0.00214 0.00214 0.00000 + 42 6D-1 0.00427 0.00214 0.00214 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 9.024083 0.325000 + 2 H 0.325000 0.325917 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F -0.349083 0.000000 + 2 H 0.349083 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 0.000000 + Electronic spatial extent (au): = 13.5248 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9458 Tot= 1.9458 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.5483 YY= -5.5483 ZZ= -3.4403 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7027 YY= -0.7027 ZZ= 1.4053 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9848 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1497 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1497 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.2865 YYYY= -3.2865 ZZZZ= -2.8301 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.0955 XXZZ= -1.2914 YYZZ= -1.2914 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.179785525706D+00 E-N=-2.506452497540D+02 KE= 1.000200921245D+02 + Symmetry A1 KE= 8.743268703859D+01 + Symmetry A2 KE= 1.515652150734D-51 + Symmetry B1 KE= 6.293702542959D+00 + Symmetry B2 KE= 6.293702542959D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.286343 37.241826 + 2 O -1.593432 3.751594 + 3 O -0.759372 2.722924 + 4 O -0.642976 3.146851 + 5 O -0.642976 3.146851 + 6 V 0.142590 0.657598 + 7 V 0.560409 1.588771 + 8 V 0.817676 1.548972 + 9 V 0.851017 1.635334 + 10 V 0.851017 1.635334 + 11 V 0.989923 1.850545 + 12 V 0.989923 1.850545 + 13 V 1.440927 3.435289 + 14 V 1.552167 2.768727 + 15 V 2.229696 2.918897 + 16 V 2.229696 2.918897 + 17 V 2.287924 3.250653 + 18 V 2.532114 3.320170 + 19 V 2.532114 3.320170 + 20 V 3.204768 4.472195 + 21 V 3.540835 3.921610 + 22 V 3.540835 3.921610 + 23 V 3.853148 4.546524 + 24 V 3.853148 4.546524 + 25 V 4.234928 5.895916 + 26 V 4.294749 6.022613 + 27 V 4.294749 6.022613 + 28 V 5.109641 8.106548 + 29 V 5.350715 10.938864 + 30 V 5.350715 10.938864 + 31 V 6.253999 11.195361 + 32 V 7.410689 8.626500 + 33 V 7.410689 8.626500 + 34 V 7.596304 8.863612 + 35 V 7.596304 8.863612 + 36 V 8.430736 10.449669 + 37 V 8.430736 10.449669 + 38 V 8.496958 14.013808 + 39 V 8.908621 12.444870 + 40 V 8.908621 12.444870 + 41 V 9.330421 12.315393 + 42 V 9.330421 12.315393 + 43 V 9.685849 13.028902 + 44 V 12.452481 32.741255 + Total kinetic energy from orbitals= 1.000200921245D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 03:48:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\F1H1\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\F\H,1,0.91945793\\Versi + on=ES64L-G09RevD.01\State=1-SG\HF=-100.0578909\MP2=-100.3297837\MP3=-1 + 00.3299449\PUHF=-100.0578909\PMP2-0=-100.3297837\MP4SDQ=-100.332429\CC + SD=-100.331973\CCSD(T)=-100.3383508\RMSD=5.137e-09\PG=C*V [C*(H1F1)]\\ + @ + + + IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. + WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, + YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. + SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS + TO THE CONVINCED. + + -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA + CHILDREN OF DUNE BY FRANK HERBERT + Job cpu time: 0 days 0 hours 0 minutes 33.2 seconds. + File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 03:48:34 2019. diff --git a/G09/Molecules/VTZ/HF.xyz b/G09/Molecules/VTZ/HF.xyz new file mode 100644 index 0000000..9881cf2 --- /dev/null +++ b/G09/Molecules/VTZ/HF.xyz @@ -0,0 +1,5 @@ +0,1 +F +H,1,R + +R=0.91945793 diff --git a/G09/Molecules/VTZ/HOCl.inp b/G09/Molecules/VTZ/HOCl.inp new file mode 100644 index 0000000..554eed2 --- /dev/null +++ b/G09/Molecules/VTZ/HOCl.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/G09/Molecules/VTZ/HOCl.out b/G09/Molecules/VTZ/HOCl.out new file mode 100644 index 0000000..a957978 --- /dev/null +++ b/G09/Molecules/VTZ/HOCl.out @@ -0,0 +1,4295 @@ + Entering Gaussian System, Link 0=g09 + Input=HOCl.inp + Output=HOCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192862.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192863. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 03:48:34 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + Cl 1 OCl 2 HOCl + Variables: + OH 0.96805 + OCl 1.70746 + HOCl 102.46612 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 35 + AtmWgt= 15.9949146 1.0078250 34.9688527 + NucSpn= 0 1 3 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 -8.1650000 + NMagM= 0.0000000 2.7928460 0.8218740 + AtZNuc= 8.0000000 1.0000000 17.0000000 + Leave Link 101 at Wed Mar 27 03:48:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.968046 + 3 17 0 1.667202 0.000000 -0.368576 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.968046 0.000000 + 3 Cl 1.707457 2.136849 0.000000 + Stoichiometry ClHO + Framework group CS[SG(ClHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.036355 1.108377 0.000000 + 2 1 0 -0.908869 1.317342 0.000000 + 3 17 0 0.036355 -0.599080 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580 + Leave Link 202 at Wed Mar 27 03:48:35 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 94 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.068700529445 2.094529639633 0.000000000000 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.068700529445 2.094529639633 0.000000000000 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.068700529445 2.094529639633 0.000000000000 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.068700529445 2.094529639633 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.068700529445 2.094529639633 0.000000000000 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.068700529445 2.094529639633 0.000000000000 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 10 F 1 bf 24 - 30 0.068700529445 2.094529639633 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 -1.717513236135 2.489415791853 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 -1.717513236135 2.489415791853 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 -1.717513236135 2.489415791853 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 -1.717513236135 2.489415791853 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 -1.717513236135 2.489415791853 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 -1.717513236135 2.489415791853 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom Cl3 Shell 17 S 11 bf 45 - 45 0.068700529445 -1.132097229936 0.000000000000 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl3 Shell 18 S 9 bf 46 - 46 0.068700529445 -1.132097229936 0.000000000000 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl3 Shell 19 S 8 bf 47 - 47 0.068700529445 -1.132097229936 0.000000000000 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl3 Shell 20 S 1 bf 48 - 48 0.068700529445 -1.132097229936 0.000000000000 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl3 Shell 21 S 1 bf 49 - 49 0.068700529445 -1.132097229936 0.000000000000 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl3 Shell 22 P 6 bf 50 - 52 0.068700529445 -1.132097229936 0.000000000000 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl3 Shell 23 P 6 bf 53 - 55 0.068700529445 -1.132097229936 0.000000000000 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl3 Shell 24 P 1 bf 56 - 58 0.068700529445 -1.132097229936 0.000000000000 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl3 Shell 25 P 1 bf 59 - 61 0.068700529445 -1.132097229936 0.000000000000 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl3 Shell 26 D 1 bf 62 - 66 0.068700529445 -1.132097229936 0.000000000000 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl3 Shell 27 D 1 bf 67 - 71 0.068700529445 -1.132097229936 0.000000000000 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl3 Shell 28 F 1 bf 72 - 78 0.068700529445 -1.132097229936 0.000000000000 + 0.7060000000D+00 0.1000000000D+01 + There are 62 symmetry adapted cartesian basis functions of A' symmetry. + There are 27 symmetry adapted cartesian basis functions of A" symmetry. + There are 53 symmetry adapted basis functions of A' symmetry. + There are 25 symmetry adapted basis functions of A" symmetry. + 78 basis functions, 163 primitive gaussians, 89 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.7323796550 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 03:48:35 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 78 RedAO= T EigKep= 4.57D-03 NBF= 53 25 + NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 53 25 + Leave Link 302 at Wed Mar 27 03:48:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 03:48:35 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -534.523749083252 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') + (A") (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") + (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") + (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') + (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') + (A") (A') (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Wed Mar 27 03:48:35 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=7314142. + IVT= 43525 IEndB= 43525 NGot= 33554432 MDV= 28661490 + LenX= 28661490 LenY= 28653128 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.840567590764 + DIIS: error= 7.02D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.840567590764 IErMin= 1 ErrMin= 7.02D-02 + ErrMax= 7.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-01 BMatP= 2.73D-01 + IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.561 Goal= None Shift= 0.000 + GapD= 0.561 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.03D-03 MaxDP=6.26D-02 OVMax= 1.05D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -534.892501890273 Delta-E= -0.051934299509 Rises=F Damp=F + DIIS: error= 1.91D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.892501890273 IErMin= 2 ErrMin= 1.91D-02 + ErrMax= 1.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-02 BMatP= 2.73D-01 + IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01 + Coeff-Com: 0.204D+00 0.796D+00 + Coeff-En: 0.213D-01 0.979D+00 + Coeff: 0.169D+00 0.831D+00 + Gap= 0.591 Goal= None Shift= 0.000 + RMSDP=1.57D-03 MaxDP=3.40D-02 DE=-5.19D-02 OVMax= 7.10D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -534.912749022193 Delta-E= -0.020247131920 Rises=F Damp=F + DIIS: error= 8.20D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.912749022193 IErMin= 3 ErrMin= 8.20D-03 + ErrMax= 8.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-03 BMatP= 4.00D-02 + IDIUse=3 WtCom= 9.18D-01 WtEn= 8.20D-02 + Coeff-Com: -0.206D-01 0.305D+00 0.715D+00 + Coeff-En: 0.000D+00 0.772D-01 0.923D+00 + Coeff: -0.189D-01 0.287D+00 0.732D+00 + Gap= 0.539 Goal= None Shift= 0.000 + RMSDP=5.42D-04 MaxDP=1.16D-02 DE=-2.02D-02 OVMax= 2.83D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -534.918706876996 Delta-E= -0.005957854803 Rises=F Damp=F + DIIS: error= 1.03D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.918706876996 IErMin= 4 ErrMin= 1.03D-03 + ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-05 BMatP= 8.81D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 + Coeff-Com: -0.325D-02-0.309D-01 0.182D-01 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.321D-02-0.305D-01 0.180D-01 0.102D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=6.99D-05 MaxDP=1.78D-03 DE=-5.96D-03 OVMax= 2.25D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -534.918782360037 Delta-E= -0.000075483041 Rises=F Damp=F + DIIS: error= 2.44D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.918782360037 IErMin= 5 ErrMin= 2.44D-04 + ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-06 BMatP= 7.79D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 + Coeff-Com: 0.195D-02-0.240D-01-0.517D-01-0.414D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.194D-02-0.239D-01-0.516D-01-0.413D-01 0.111D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=3.27D-05 MaxDP=5.71D-04 DE=-7.55D-05 OVMax= 1.38D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -534.918791933875 Delta-E= -0.000009573838 Rises=F Damp=F + DIIS: error= 7.18D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.918791933875 IErMin= 6 ErrMin= 7.18D-05 + ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-07 BMatP= 4.45D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.278D-03 0.817D-02 0.145D-01-0.856D-01-0.267D+00 0.133D+01 + Coeff: -0.278D-03 0.817D-02 0.145D-01-0.856D-01-0.267D+00 0.133D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=1.56D-05 MaxDP=2.73D-04 DE=-9.57D-06 OVMax= 6.83D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -534.918793486650 Delta-E= -0.000001552775 Rises=F Damp=F + DIIS: error= 2.17D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.918793486650 IErMin= 7 ErrMin= 2.17D-05 + ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 5.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.563D-04-0.965D-03-0.774D-04 0.357D-01-0.384D-01-0.379D+00 + Coeff-Com: 0.138D+01 + Coeff: -0.563D-04-0.965D-03-0.774D-04 0.357D-01-0.384D-01-0.379D+00 + Coeff: 0.138D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=5.48D-06 MaxDP=8.05D-05 DE=-1.55D-06 OVMax= 2.52D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -534.918793642949 Delta-E= -0.000000156299 Rises=F Damp=F + DIIS: error= 8.85D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.918793642949 IErMin= 8 ErrMin= 8.85D-06 + ErrMax= 8.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 4.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.726D-05-0.344D-03-0.571D-03 0.167D-02 0.183D-01-0.295D-01 + Coeff-Com: -0.194D+00 0.120D+01 + Coeff: 0.726D-05-0.344D-03-0.571D-03 0.167D-02 0.183D-01-0.295D-01 + Coeff: -0.194D+00 0.120D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.87D-05 DE=-1.56D-07 OVMax= 8.37D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -534.918793654964 Delta-E= -0.000000012015 Rises=F Damp=F + DIIS: error= 3.63D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -534.918793654964 IErMin= 9 ErrMin= 3.63D-06 + ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 2.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-04 0.262D-03 0.158D-03-0.724D-02 0.168D-02 0.763D-01 + Coeff-Com: -0.191D+00-0.281D+00 0.140D+01 + Coeff: 0.109D-04 0.262D-03 0.158D-03-0.724D-02 0.168D-02 0.763D-01 + Coeff: -0.191D+00-0.281D+00 0.140D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=7.57D-07 MaxDP=1.15D-05 DE=-1.20D-08 OVMax= 4.80D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -534.918793657561 Delta-E= -0.000000002597 Rises=F Damp=F + DIIS: error= 1.33D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -534.918793657561 IErMin=10 ErrMin= 1.33D-06 + ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 5.43D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.526D-05-0.462D-04 0.717D-05 0.247D-02-0.259D-02-0.233D-01 + Coeff-Com: 0.843D-01 0.958D-02-0.581D+00 0.151D+01 + Coeff: -0.526D-05-0.462D-04 0.717D-05 0.247D-02-0.259D-02-0.233D-01 + Coeff: 0.843D-01 0.958D-02-0.581D+00 0.151D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=2.69D-07 MaxDP=4.27D-06 DE=-2.60D-09 OVMax= 1.70D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -534.918793657824 Delta-E= -0.000000000263 Rises=F Damp=F + DIIS: error= 2.51D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.918793657824 IErMin=11 ErrMin= 2.51D-07 + ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 4.82D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.338D-06-0.922D-05-0.146D-04-0.663D-04 0.543D-03 0.101D-04 + Coeff-Com: -0.774D-02 0.251D-01 0.166D-01-0.356D+00 0.132D+01 + Coeff: 0.338D-06-0.922D-05-0.146D-04-0.663D-04 0.543D-03 0.101D-04 + Coeff: -0.774D-02 0.251D-01 0.166D-01-0.356D+00 0.132D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=6.92D-08 MaxDP=1.06D-06 DE=-2.63D-10 OVMax= 4.08D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -534.918793657839 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 5.14D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.918793657839 IErMin=12 ErrMin= 5.14D-08 + ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 2.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D-06 0.472D-05 0.151D-05-0.140D-03 0.589D-04 0.140D-02 + Coeff-Com: -0.327D-02-0.675D-02 0.337D-01-0.936D-02-0.345D+00 0.133D+01 + Coeff: 0.281D-06 0.472D-05 0.151D-05-0.140D-03 0.589D-04 0.140D-02 + Coeff: -0.327D-02-0.675D-02 0.337D-01-0.936D-02-0.345D+00 0.133D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=1.98D-07 DE=-1.48D-11 OVMax= 6.96D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -534.918793657841 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 9.82D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -534.918793657841 IErMin=13 ErrMin= 9.82D-09 + ErrMax= 9.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-15 BMatP= 1.58D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.871D-07-0.121D-05-0.683D-07 0.461D-04-0.299D-04-0.447D-03 + Coeff-Com: 0.128D-02 0.123D-02-0.117D-01 0.191D-01 0.470D-01-0.405D+00 + Coeff-Com: 0.135D+01 + Coeff: -0.871D-07-0.121D-05-0.683D-07 0.461D-04-0.299D-04-0.447D-03 + Coeff: 0.128D-02 0.123D-02-0.117D-01 0.191D-01 0.470D-01-0.405D+00 + Coeff: 0.135D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=2.06D-09 MaxDP=3.34D-08 DE=-2.05D-12 OVMax= 1.13D-07 + + SCF Done: E(ROHF) = -534.918793658 A.U. after 13 cycles + NFock= 13 Conv=0.21D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.347548973430D+02 PE=-1.374737162023D+03 EE= 2.543310913674D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 03:48:37 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.09D-04 + Largest core mixing into a valence orbital is 1.41D-04 + Largest valence mixing into a core orbital is 4.09D-04 + Largest core mixing into a valence orbital is 1.41D-04 + Range of M.O.s used for correlation: 7 78 + NBasis= 78 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 72 NOA= 7 NOB= 7 NVA= 65 NVB= 65 + Singles contribution to E2= -0.4377338919D-15 + Leave Link 801 at Wed Mar 27 03:48:38 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33197955 + LASXX= 611483 LTotXX= 611483 LenRXX= 611483 + LTotAB= 646164 MaxLAS= 2018520 LenRXY= 2018520 + NonZer= 2114784 LenScr= 3670016 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 6300019 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33197955 + LASXX= 611483 LTotXX= 611483 LenRXX= 2018520 + LTotAB= 526999 MaxLAS= 2018520 LenRXY= 526999 + NonZer= 2114784 LenScr= 3670016 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 6215535 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1662862709D-01 E2= -0.5436404540D-01 + alpha-beta T2 = 0.9633151378D-01 E2= -0.3300015302D+00 + beta-beta T2 = 0.1662862709D-01 E2= -0.5436404540D-01 + ANorm= 0.1062821136D+01 + E2 = -0.4387296210D+00 EUMP2 = -0.53535752327887D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.53491879366D+03 E(PMP2)= -0.53535752328D+03 + Leave Link 804 at Wed Mar 27 03:48:42 2019, MaxMem= 33554432 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=7272007. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.27286102D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0810482D-01 conv= 1.00D-05. + RLE energy= -0.4283081403 + E3= -0.16611048D-01 EROMP3= -0.53537413433D+03 + E4(SDQ)= -0.36150311D-02 ROMP4(SDQ)= -0.53537774936D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.42805457 E(Corr)= -535.34684823 + NORM(A)= 0.10590638D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.8636596D-01 conv= 1.00D-05. + RLE energy= -0.4324591869 + DE(Corr)= -0.44443977 E(CORR)= -535.36323343 Delta=-1.64D-02 + NORM(A)= 0.10603504D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7757213D-01 conv= 1.00D-05. + RLE energy= -0.4447943630 + DE(Corr)= -0.44734334 E(CORR)= -535.36613700 Delta=-2.90D-03 + NORM(A)= 0.10652366D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2125784D-01 conv= 1.00D-05. + RLE energy= -0.4584620372 + DE(Corr)= -0.45161164 E(CORR)= -535.37040529 Delta=-4.27D-03 + NORM(A)= 0.10727781D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0805278D-02 conv= 1.00D-05. + RLE energy= -0.4567511745 + DE(Corr)= -0.45812223 E(CORR)= -535.37691589 Delta=-6.51D-03 + NORM(A)= 0.10719386D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7700356D-02 conv= 1.00D-05. + RLE energy= -0.4577873305 + DE(Corr)= -0.45729702 E(CORR)= -535.37609068 Delta= 8.25D-04 + NORM(A)= 0.10726021D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7766330D-03 conv= 1.00D-05. + RLE energy= -0.4577783682 + DE(Corr)= -0.45778343 E(CORR)= -535.37657708 Delta=-4.86D-04 + NORM(A)= 0.10726140D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.2853774D-04 conv= 1.00D-05. + RLE energy= -0.4577827028 + DE(Corr)= -0.45778427 E(CORR)= -535.37657793 Delta=-8.47D-07 + NORM(A)= 0.10726158D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.2156888D-04 conv= 1.00D-05. + RLE energy= -0.4577815020 + DE(Corr)= -0.45778032 E(CORR)= -535.37657397 Delta= 3.96D-06 + NORM(A)= 0.10726169D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.4954487D-04 conv= 1.00D-05. + RLE energy= -0.4577821021 + DE(Corr)= -0.45778137 E(CORR)= -535.37657503 Delta=-1.05D-06 + NORM(A)= 0.10726176D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.4716724D-05 conv= 1.00D-05. + RLE energy= -0.4577818107 + DE(Corr)= -0.45778157 E(CORR)= -535.37657523 Delta=-2.01D-07 + NORM(A)= 0.10726180D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.2636490D-05 conv= 1.00D-05. + RLE energy= -0.4577821059 + DE(Corr)= -0.45778201 E(CORR)= -535.37657567 Delta=-4.36D-07 + NORM(A)= 0.10726182D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5050246D-05 conv= 1.00D-05. + RLE energy= -0.4577819779 + DE(Corr)= -0.45778193 E(CORR)= -535.37657558 Delta= 8.19D-08 + NORM(A)= 0.10726182D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.5857681D-06 conv= 1.00D-05. + RLE energy= -0.4577819864 + DE(Corr)= -0.45778199 E(CORR)= -535.37657565 Delta=-6.45D-08 + NORM(A)= 0.10726182D+01 + CI/CC converged in 14 iterations to DelEn=-6.45D-08 Conv= 1.00D-07 ErrA1= 5.59D-06 Conv= 1.00D-05 + Largest amplitude= 6.56D-02 + Time for triples= 39.57 seconds. + T4(CCSD)= -0.18550093D-01 + T5(CCSD)= 0.45699164D-03 + CCSD(T)= -0.53539466875D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 03:51:36 2019, MaxMem= 33554432 cpu: 58.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") + (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') + (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') + (A") (A') (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -104.88890 -20.64068 -10.60881 -8.07594 -8.07290 + Alpha occ. eigenvalues -- -8.07275 -1.40520 -1.06035 -0.71568 -0.60895 + Alpha occ. eigenvalues -- -0.59749 -0.46795 -0.44443 + Alpha virt. eigenvalues -- 0.09096 0.16731 0.47105 0.48545 0.48753 + Alpha virt. eigenvalues -- 0.54518 0.57898 0.62142 0.63097 0.64231 + Alpha virt. eigenvalues -- 0.65751 0.74567 0.81768 0.85857 0.91314 + Alpha virt. eigenvalues -- 1.00554 1.10025 1.32332 1.52226 1.76380 + Alpha virt. eigenvalues -- 1.90807 1.98376 2.12175 2.14113 2.22382 + Alpha virt. eigenvalues -- 2.23252 2.24344 2.27550 2.29821 2.39154 + Alpha virt. eigenvalues -- 2.39540 2.41424 2.44640 2.54038 2.54609 + Alpha virt. eigenvalues -- 2.57199 2.77311 2.78702 2.90112 3.17338 + Alpha virt. eigenvalues -- 3.50995 3.55235 3.76263 3.99316 4.01730 + Alpha virt. eigenvalues -- 4.08056 4.30273 4.45441 4.57023 4.80863 + Alpha virt. eigenvalues -- 4.98937 5.31392 5.65824 5.78905 5.81907 + Alpha virt. eigenvalues -- 6.00904 6.84068 6.89006 6.93209 6.97600 + Alpha virt. eigenvalues -- 7.05451 7.11073 7.35710 7.70685 11.29350 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.88890 -20.64068 -10.60881 -8.07594 -8.07290 + 1 1 O 1S 0.00000 0.97702 -0.00004 -0.00013 0.00002 + 2 2S 0.00000 -0.00822 0.00009 -0.00014 0.00013 + 3 3S 0.00000 0.04319 -0.00011 -0.00013 -0.00002 + 4 4S -0.00005 0.00209 0.00139 0.00323 0.00029 + 5 5PX 0.00000 -0.00157 0.00002 0.00004 0.00002 + 6 5PY 0.00000 -0.00125 -0.00003 -0.00007 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00124 -0.00009 -0.00018 -0.00005 + 9 6PY 0.00002 0.00083 -0.00057 -0.00083 0.00002 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00001 0.00002 -0.00035 -0.00071 -0.00005 + 12 7PY 0.00002 -0.00048 -0.00053 -0.00168 -0.00020 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00006 0.00000 0.00001 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00013 -0.00005 -0.00009 0.00001 + 18 8D-2 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 19 9D 0 0.00001 0.00042 -0.00026 -0.00052 -0.00004 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00001 -0.00013 -0.00021 -0.00035 0.00000 + 23 9D-2 0.00000 0.00015 0.00000 -0.00004 -0.00010 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 -0.00006 0.00001 0.00003 -0.00001 + 26 10F-1 0.00000 -0.00001 0.00002 -0.00004 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00007 -0.00002 -0.00004 -0.00005 + 30 10F-3 0.00000 -0.00003 0.00002 -0.00001 -0.00002 + 31 2 H 1S 0.00000 0.00054 -0.00004 -0.00008 0.00006 + 32 2S 0.00002 0.00091 -0.00051 -0.00117 -0.00035 + 33 3S 0.00001 -0.00025 -0.00014 0.00005 0.00017 + 34 4PX 0.00000 0.00030 -0.00003 -0.00008 -0.00001 + 35 4PY 0.00000 -0.00013 0.00003 0.00009 -0.00004 + 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PX 0.00001 0.00055 -0.00016 -0.00021 -0.00022 + 38 5PY -0.00001 -0.00009 0.00008 0.00011 0.00018 + 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D 0 0.00000 0.00002 -0.00002 -0.00008 0.00007 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 -0.00009 -0.00002 -0.00006 0.00001 + 44 6D-2 0.00000 -0.00005 0.00000 -0.00002 0.00008 + 45 3 Cl 1S 0.99953 0.00001 -0.28120 0.00174 -0.00005 + 46 2S 0.00193 0.00022 0.97907 -0.00723 0.00021 + 47 3S 0.00014 0.00042 -0.00703 -0.00017 0.00003 + 48 4S -0.00039 -0.00038 0.07910 0.00157 -0.00004 + 49 5S -0.00003 -0.00035 0.00149 -0.00208 -0.00022 + 50 6PX 0.00000 0.00000 -0.00021 -0.01335 0.97362 + 51 6PY 0.00008 0.00001 0.00537 0.97168 0.01340 + 52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 7PX 0.00000 0.00003 0.00004 0.00013 -0.00488 + 54 7PY 0.00006 0.00057 -0.00123 -0.00802 -0.00013 + 55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 8PX 0.00000 -0.00001 -0.00007 -0.00087 0.05666 + 57 8PY -0.00006 -0.00024 0.00169 0.06141 0.00077 + 58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 9PX 0.00000 -0.00003 -0.00001 0.00003 0.00152 + 60 9PY -0.00001 -0.00030 -0.00013 0.00113 -0.00010 + 61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 10D 0 -0.00001 -0.00002 -0.00048 -0.00052 0.00001 + 63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 10D+2 -0.00001 -0.00003 -0.00081 -0.00091 -0.00005 + 66 10D-2 0.00000 0.00000 -0.00003 -0.00006 0.00082 + 67 11D 0 -0.00001 -0.00018 0.00053 0.00074 0.00002 + 68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 11D+2 -0.00002 -0.00030 0.00094 0.00134 0.00007 + 71 11D-2 0.00000 0.00000 0.00004 0.00009 -0.00046 + 72 12F 0 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 + 72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 10D-2 0.00054 + 67 11D 0 0.00000 0.00171 + 68 11D+1 0.00000 0.00000 0.00004 + 69 11D-1 0.00000 0.00000 0.00000 0.00224 + 70 11D+2 0.00000 0.00000 0.00000 0.00000 0.00448 + 71 11D-2 0.00050 0.00000 0.00000 0.00000 0.00000 + 72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 11D-2 0.00134 + 72 12F 0 0.00000 0.00016 + 73 12F+1 0.00000 0.00000 0.00002 + 74 12F-1 0.00000 0.00000 0.00000 0.00033 + 75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00024 + 76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 + 76 12F-2 0.00000 + 77 12F+3 0.00000 0.00026 + 78 12F-3 0.00000 0.00000 0.00049 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.96301 0.98151 0.98151 0.00000 + 2 2S 1.01972 0.50986 0.50986 0.00000 + 3 3S 0.23885 0.11943 0.11943 0.00000 + 4 4S 0.60207 0.30103 0.30103 0.00000 + 5 5PX 0.40383 0.20192 0.20192 0.00000 + 6 5PY 0.27560 0.13780 0.13780 0.00000 + 7 5PZ 0.53545 0.26772 0.26772 0.00000 + 8 6PX 0.69250 0.34625 0.34625 0.00000 + 9 6PY 0.54578 0.27289 0.27289 0.00000 + 10 6PZ 0.87335 0.43668 0.43668 0.00000 + 11 7PX 0.32139 0.16070 0.16070 0.00000 + 12 7PY 0.29758 0.14879 0.14879 0.00000 + 13 7PZ 0.52068 0.26034 0.26034 0.00000 + 14 8D 0 0.00049 0.00025 0.00025 0.00000 + 15 8D+1 0.00016 0.00008 0.00008 0.00000 + 16 8D-1 0.00017 0.00009 0.00009 0.00000 + 17 8D+2 0.00174 0.00087 0.00087 0.00000 + 18 8D-2 0.00033 0.00016 0.00016 0.00000 + 19 9D 0 0.00440 0.00220 0.00220 0.00000 + 20 9D+1 0.00107 0.00054 0.00054 0.00000 + 21 9D-1 0.00363 0.00181 0.00181 0.00000 + 22 9D+2 0.01486 0.00743 0.00743 0.00000 + 23 9D-2 0.00411 0.00206 0.00206 0.00000 + 24 10F 0 0.00017 0.00009 0.00009 0.00000 + 25 10F+1 0.00028 0.00014 0.00014 0.00000 + 26 10F-1 0.00033 0.00017 0.00017 0.00000 + 27 10F+2 0.00008 0.00004 0.00004 0.00000 + 28 10F-2 0.00001 0.00000 0.00000 0.00000 + 29 10F+3 0.00015 0.00008 0.00008 0.00000 + 30 10F-3 0.00027 0.00014 0.00014 0.00000 + 31 2 H 1S 0.24705 0.12352 0.12352 0.00000 + 32 2S 0.38359 0.19180 0.19180 0.00000 + 33 3S 0.02701 0.01351 0.01351 0.00000 + 34 4PX 0.01311 0.00655 0.00655 0.00000 + 35 4PY 0.00301 0.00151 0.00151 0.00000 + 36 4PZ 0.00409 0.00205 0.00205 0.00000 + 37 5PX 0.01516 0.00758 0.00758 0.00000 + 38 5PY 0.01761 0.00880 0.00880 0.00000 + 39 5PZ 0.02922 0.01461 0.01461 0.00000 + 40 6D 0 0.00068 0.00034 0.00034 0.00000 + 41 6D+1 0.00310 0.00155 0.00155 0.00000 + 42 6D-1 0.00016 0.00008 0.00008 0.00000 + 43 6D+2 0.00211 0.00106 0.00106 0.00000 + 44 6D-2 0.00153 0.00076 0.00076 0.00000 + 45 3 Cl 1S 1.99998 0.99999 0.99999 0.00000 + 46 2S 1.90419 0.95210 0.95210 0.00000 + 47 3S 1.17154 0.58577 0.58577 0.00000 + 48 4S 0.19585 0.09793 0.09793 0.00000 + 49 5S 0.68149 0.34074 0.34074 0.00000 + 50 6PX 1.96390 0.98195 0.98195 0.00000 + 51 6PY 1.95083 0.97541 0.97541 0.00000 + 52 6PZ 1.96405 0.98203 0.98203 0.00000 + 53 7PX 1.07993 0.53996 0.53996 0.00000 + 54 7PY 0.57200 0.28600 0.28600 0.00000 + 55 7PZ 1.08203 0.54101 0.54101 0.00000 + 56 8PX 0.40994 0.20497 0.20497 0.00000 + 57 8PY 0.22069 0.11035 0.11035 0.00000 + 58 8PZ 0.41274 0.20637 0.20637 0.00000 + 59 9PX 0.54802 0.27401 0.27401 0.00000 + 60 9PY 0.13323 0.06661 0.06661 0.00000 + 61 9PZ 0.54357 0.27178 0.27178 0.00000 + 62 10D 0 0.00352 0.00176 0.00176 0.00000 + 63 10D+1 0.00000 0.00000 0.00000 0.00000 + 64 10D-1 0.00388 0.00194 0.00194 0.00000 + 65 10D+2 0.01055 0.00528 0.00528 0.00000 + 66 10D-2 0.00236 0.00118 0.00118 0.00000 + 67 11D 0 0.00840 0.00420 0.00420 0.00000 + 68 11D+1 0.00005 0.00003 0.00003 0.00000 + 69 11D-1 0.01928 0.00964 0.00964 0.00000 + 70 11D+2 0.02473 0.01237 0.01237 0.00000 + 71 11D-2 0.01276 0.00638 0.00638 0.00000 + 72 12F 0 0.00117 0.00058 0.00058 0.00000 + 73 12F+1 0.00014 0.00007 0.00007 0.00000 + 74 12F-1 0.00224 0.00112 0.00112 0.00000 + 75 12F+2 0.00189 0.00094 0.00094 0.00000 + 76 12F-2 0.00001 0.00000 0.00000 0.00000 + 77 12F+3 0.00194 0.00097 0.00097 0.00000 + 78 12F-3 0.00361 0.00181 0.00181 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.898342 0.327173 0.096550 + 2 H 0.327173 0.445951 -0.025692 + 3 Cl 0.096550 -0.025692 16.859647 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 Cl 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.322064 0.000000 + 2 H 0.252569 0.000000 + 3 Cl 0.069496 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.069496 0.000000 + 3 Cl 0.069496 0.000000 + Electronic spatial extent (au): = 105.2017 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.6553 Y= 0.2162 Z= 0.0000 Tot= 1.6694 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.8667 YY= -16.5219 ZZ= -19.1381 + XY= -2.6324 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6422 YY= 0.9870 ZZ= -1.6292 + XY= -2.6324 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.4472 YYY= 1.0457 ZZZ= 0.0000 XYY= -3.6435 + XXY= 3.8309 XXZ= 0.0000 XZZ= -0.2295 YZZ= 0.9592 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.5409 YYYY= -78.3807 ZZZZ= -19.0654 XXXY= -0.8146 + XXXZ= 0.0000 YYYX= -3.5041 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -15.1465 XXZZ= -6.6026 YYZZ= -18.7295 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5193 + N-N= 5.073237965498D+01 E-N=-1.374737161991D+03 KE= 5.347548973430D+02 + Symmetry A' KE= 4.839742951239D+02 + Symmetry A" KE= 5.078060221908D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.888901 137.136004 + 2 O -20.640683 29.201625 + 3 O -10.608808 21.796309 + 4 O -8.075941 20.607921 + 5 O -8.072897 20.668273 + 6 O -8.072752 20.669341 + 7 O -1.405196 2.650792 + 8 O -1.060355 3.103844 + 9 O -0.715677 2.050569 + 10 O -0.608954 2.187110 + 11 O -0.597495 2.343474 + 12 O -0.467954 2.428335 + 13 O -0.444428 2.533850 + 14 V 0.090959 1.873039 + 15 V 0.167305 1.151902 + 16 V 0.471050 1.638534 + 17 V 0.485449 1.374815 + 18 V 0.487525 1.357074 + 19 V 0.545183 1.400605 + 20 V 0.578984 1.776697 + 21 V 0.621417 1.656175 + 22 V 0.630970 1.337321 + 23 V 0.642310 1.603302 + 24 V 0.657509 1.717735 + 25 V 0.745672 1.440627 + 26 V 0.817678 1.669481 + 27 V 0.858568 2.006174 + 28 V 0.913135 1.229130 + 29 V 1.005538 2.333186 + 30 V 1.100250 1.858162 + 31 V 1.323318 2.290846 + 32 V 1.522262 2.795784 + 33 V 1.763803 2.616921 + 34 V 1.908073 2.797312 + 35 V 1.983764 2.574434 + 36 V 2.121750 3.085207 + 37 V 2.141134 3.976317 + 38 V 2.223823 4.100200 + 39 V 2.232516 4.055155 + 40 V 2.243443 4.057329 + 41 V 2.275502 4.153397 + 42 V 2.298206 3.903012 + 43 V 2.391535 3.181003 + 44 V 2.395400 3.249116 + 45 V 2.414242 3.226384 + 46 V 2.446402 4.030010 + 47 V 2.540380 8.128841 + 48 V 2.546094 7.705117 + 49 V 2.571994 5.601939 + 50 V 2.773113 4.105397 + 51 V 2.787021 4.165374 + 52 V 2.901119 4.390271 + 53 V 3.173380 7.021930 + 54 V 3.509947 3.958652 + 55 V 3.552348 4.229054 + 56 V 3.762628 5.552695 + 57 V 3.993159 5.105197 + 58 V 4.017303 6.297855 + 59 V 4.080560 6.426613 + 60 V 4.302731 5.193862 + 61 V 4.454414 6.762676 + 62 V 4.570229 11.467589 + 63 V 4.808629 7.842885 + 64 V 4.989367 9.357512 + 65 V 5.313924 8.227033 + 66 V 5.658241 6.683794 + 67 V 5.789045 7.304567 + 68 V 5.819072 6.763134 + 69 V 6.009043 8.297561 + 70 V 6.840676 9.256214 + 71 V 6.890060 9.085528 + 72 V 6.932090 9.425171 + 73 V 6.975998 10.739098 + 74 V 7.054505 8.352348 + 75 V 7.110728 9.337472 + 76 V 7.357103 9.594272 + 77 V 7.706848 10.695544 + 78 V 11.293504 28.501448 + Total kinetic energy from orbitals= 5.347548973430D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1H1O1\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\H,1,0.96804646\Cl, + 1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A'\HF=-53 + 4.9187937\MP2=-535.3575233\MP3=-535.3741343\PUHF=-534.9187937\PMP2-0=- + 535.3575233\MP4SDQ=-535.3777494\CCSD=-535.3765756\CCSD(T)=-535.3946688 + \RMSD=2.060e-09\PG=CS [SG(Cl1H1O1)]\\@ + + + THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. + Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. + File lengths (MBytes): RWF= 178 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 03:51:37 2019. diff --git a/G09/Molecules/VTZ/HOCl.xyz b/G09/Molecules/VTZ/HOCl.xyz new file mode 100644 index 0000000..f5571d8 --- /dev/null +++ b/G09/Molecules/VTZ/HOCl.xyz @@ -0,0 +1,8 @@ +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/G09/Molecules/VTZ/Li2.inp b/G09/Molecules/VTZ/Li2.inp new file mode 100644 index 0000000..378c9d4 --- /dev/null +++ b/G09/Molecules/VTZ/Li2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Molecules/VTZ/Li2.out b/G09/Molecules/VTZ/Li2.out new file mode 100644 index 0000000..742aa78 --- /dev/null +++ b/G09/Molecules/VTZ/Li2.out @@ -0,0 +1,2833 @@ + Entering Gaussian System, Link 0=g09 + Input=Li2.inp + Output=Li2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192878.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192879. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 03:51:37 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + Li 1 R + Variables: + R 2.72128 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 7 + AtmWgt= 7.0160045 7.0160045 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 -4.0100000 + NMagM= 3.2564240 3.2564240 + AtZNuc= 3.0000000 3.0000000 + Leave Link 101 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 3 0 0.000000 0.000000 2.721280 + --------------------------------------------------------------------- + Stoichiometry Li2 + Framework group D*H[C*(Li.Li)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 1.360640 + 2 3 0 0.000000 0.000000 -1.360640 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897 + Leave Link 202 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 56 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617 + 0.5988000000D+04 0.1746665620D-03 + 0.8989000000D+03 0.1348687098D-02 + 0.2059000000D+03 0.6961571010D-02 + 0.5924000000D+02 0.2742024687D-01 + 0.1987000000D+02 0.8698793269D-01 + 0.7406000000D+01 0.2118377189D+00 + 0.2930000000D+01 0.3948138846D+00 + 0.1189000000D+01 0.4034615581D+00 + Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617 + 0.2059000000D+03 0.6657355503D-04 + 0.5924000000D+02 -0.3177819442D-03 + 0.1987000000D+02 -0.8127802512D-03 + 0.7406000000D+01 -0.1693763873D-01 + 0.2930000000D+01 -0.5309571794D-01 + 0.1189000000D+01 -0.3079847608D+00 + 0.4798000000D+00 -0.6765232842D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617 + 0.7509000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617 + 0.2832000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 2.571236842617 + 0.3266000000D+01 0.3554468856D-01 + 0.6511000000D+00 0.1957964548D+00 + 0.1696000000D+00 0.8639954123D+00 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 2.571236842617 + 0.5578000000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.571236842617 + 0.2050000000D-01 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.571236842617 + 0.1874000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 2.571236842617 + 0.8010000000D-01 0.1000000000D+01 + Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 2.571236842617 + 0.1829000000D+00 0.1000000000D+01 + Atom Li2 Shell 11 S 8 bf 31 - 31 0.000000000000 0.000000000000 -2.571236842617 + 0.5988000000D+04 0.1746665620D-03 + 0.8989000000D+03 0.1348687098D-02 + 0.2059000000D+03 0.6961571010D-02 + 0.5924000000D+02 0.2742024687D-01 + 0.1987000000D+02 0.8698793269D-01 + 0.7406000000D+01 0.2118377189D+00 + 0.2930000000D+01 0.3948138846D+00 + 0.1189000000D+01 0.4034615581D+00 + Atom Li2 Shell 12 S 7 bf 32 - 32 0.000000000000 0.000000000000 -2.571236842617 + 0.2059000000D+03 0.6657355503D-04 + 0.5924000000D+02 -0.3177819442D-03 + 0.1987000000D+02 -0.8127802512D-03 + 0.7406000000D+01 -0.1693763873D-01 + 0.2930000000D+01 -0.5309571794D-01 + 0.1189000000D+01 -0.3079847608D+00 + 0.4798000000D+00 -0.6765232842D+00 + Atom Li2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.571236842617 + 0.7509000000D-01 0.1000000000D+01 + Atom Li2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -2.571236842617 + 0.2832000000D-01 0.1000000000D+01 + Atom Li2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -2.571236842617 + 0.3266000000D+01 0.3554468856D-01 + 0.6511000000D+00 0.1957964548D+00 + 0.1696000000D+00 0.8639954123D+00 + Atom Li2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.571236842617 + 0.5578000000D-01 0.1000000000D+01 + Atom Li2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -2.571236842617 + 0.2050000000D-01 0.1000000000D+01 + Atom Li2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -2.571236842617 + 0.1874000000D+00 0.1000000000D+01 + Atom Li2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -2.571236842617 + 0.8010000000D-01 0.1000000000D+01 + Atom Li2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -2.571236842617 + 0.1829000000D+00 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 8 symmetry adapted cartesian basis functions of B2G symmetry. + There are 8 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 16 symmetry adapted cartesian basis functions of B1U symmetry. + There are 8 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 7 symmetry adapted basis functions of B3U symmetry. + 60 basis functions, 108 primitive gaussians, 70 cartesian basis functions + 3 alpha electrons 3 beta electrons + nuclear repulsion energy 1.7501304918 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 1.89D-03 NBF= 13 3 7 7 3 13 7 7 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 + Leave Link 302 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.8429837908432 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) + (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG) + (SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG) + (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG) + (PIG) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3683585. + IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773 + LenX= 33078773 LenY= 33073432 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.8551474175126 + DIIS: error= 1.71D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.8551474175126 IErMin= 1 ErrMin= 1.71D-02 + ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-02 BMatP= 1.37D-02 + IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.195 Goal= None Shift= 0.000 + GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.31D-03 MaxDP=5.07D-02 OVMax= 1.06D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -14.8622995335484 Delta-E= -0.007152116036 Rises=F Damp=T + DIIS: error= 9.93D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.8622995335484 IErMin= 2 ErrMin= 9.93D-03 + ErrMax= 9.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-03 BMatP= 1.37D-02 + IDIUse=3 WtCom= 9.01D-01 WtEn= 9.93D-02 + Coeff-Com: -0.118D+01 0.218D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.106D+01 0.206D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=2.37D-03 MaxDP=3.94D-02 DE=-7.15D-03 OVMax= 3.22D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -14.8714863307931 Delta-E= -0.009186797245 Rises=F Damp=F + DIIS: error= 7.86D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.8714863307931 IErMin= 3 ErrMin= 7.86D-04 + ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 4.08D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 + Coeff-Com: 0.639D+00-0.119D+01 0.156D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.634D+00-0.119D+01 0.155D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=3.18D-04 MaxDP=5.77D-03 DE=-9.19D-03 OVMax= 1.48D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -14.8715821465980 Delta-E= -0.000095815805 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.8715821465980 IErMin= 4 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.66D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: -0.123D+00 0.232D+00-0.361D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.123D+00 0.232D+00-0.360D+00 0.125D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=2.84D-05 MaxDP=4.49D-04 DE=-9.58D-05 OVMax= 1.84D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -14.8715839937514 Delta-E= -0.000001847153 Rises=F Damp=F + DIIS: error= 3.13D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.8715839937514 IErMin= 5 ErrMin= 3.13D-05 + ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 2.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.395D-01-0.749D-01 0.126D+00-0.649D+00 0.156D+01 + Coeff: 0.395D-01-0.749D-01 0.126D+00-0.649D+00 0.156D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=1.65D-05 MaxDP=3.36D-04 DE=-1.85D-06 OVMax= 7.20D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -14.8715841756905 Delta-E= -0.000000181939 Rises=F Damp=F + DIIS: error= 2.54D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.8715841756905 IErMin= 6 ErrMin= 2.54D-06 + ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.339D-02 0.647D-02-0.122D-01 0.538D-01-0.185D+00 0.114D+01 + Coeff: -0.339D-02 0.647D-02-0.122D-01 0.538D-01-0.185D+00 0.114D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=1.47D-06 MaxDP=2.17D-05 DE=-1.82D-07 OVMax= 6.97D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -14.8715841771710 Delta-E= -0.000000001480 Rises=F Damp=F + DIIS: error= 4.53D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.8715841771710 IErMin= 7 ErrMin= 4.53D-07 + ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 1.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.551D-03-0.106D-02 0.238D-02-0.873D-02 0.401D-01-0.396D+00 + Coeff-Com: 0.136D+01 + Coeff: 0.551D-03-0.106D-02 0.238D-02-0.873D-02 0.401D-01-0.396D+00 + Coeff: 0.136D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=2.71D-07 MaxDP=3.23D-06 DE=-1.48D-09 OVMax= 7.23D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -14.8715841771921 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 3.58D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -14.8715841771921 IErMin= 8 ErrMin= 3.58D-08 + ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-14 BMatP= 2.22D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.674D-04-0.126D-03 0.133D-03-0.874D-03-0.755D-04 0.374D-01 + Coeff-Com: -0.195D+00 0.116D+01 + Coeff: 0.674D-04-0.126D-03 0.133D-03-0.874D-03-0.755D-04 0.374D-01 + Coeff: -0.195D+00 0.116D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=2.24D-08 MaxDP=2.95D-07 DE=-2.11D-11 OVMax= 6.64D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -14.8715841771923 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.00D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -14.8715841771923 IErMin= 9 ErrMin= 1.00D-08 + ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-15 BMatP= 2.19D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.871D-05-0.172D-04 0.597D-04-0.151D-03 0.131D-02-0.190D-01 + Coeff-Com: 0.830D-01-0.535D+00 0.147D+01 + Coeff: 0.871D-05-0.172D-04 0.597D-04-0.151D-03 0.131D-02-0.190D-01 + Coeff: 0.830D-01-0.535D+00 0.147D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=6.81D-09 MaxDP=1.15D-07 DE=-2.06D-13 OVMax= 1.98D-07 + + SCF Done: E(ROHF) = -14.8715841772 A.U. after 9 cycles + NFock= 9 Conv=0.68D-08 -V/T= 1.9994 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.488009548978D+01 PE=-3.794614973037D+01 EE= 6.444339571555D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 03:51:38 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.20D-04 + Largest core mixing into a valence orbital is 2.59D-04 + Largest valence mixing into a core orbital is 6.20D-04 + Largest core mixing into a valence orbital is 2.59D-04 + Range of M.O.s used for correlation: 3 60 + NBasis= 60 NAE= 3 NBE= 3 NFC= 2 NFV= 0 + NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57 + Singles contribution to E2= -0.2968453360D-16 + Leave Link 801 at Wed Mar 27 03:51:38 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33258778 + LASXX= 12354 LTotXX= 12354 LenRXX= 25626 + LTotAB= 13272 MaxLAS= 82824 LenRXY= 0 + NonZer= 37980 LenScr= 720896 LnRSAI= 82824 + LnScr1= 720896 LExtra= 0 Total= 1550242 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 1 LenV= 33258778 + LASXX= 12354 LTotXX= 12354 LenRXX= 25124 + LTotAB= 12770 MaxLAS= 82824 LenRXY= 0 + NonZer= 37478 LenScr= 720896 LnRSAI= 82824 + LnScr1= 720896 LExtra= 0 Total= 1549740 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3357676797D-01 E2= -0.2099073350D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1016649776D+01 + E2 = -0.2099073350D-01 EUMP2 = -0.14892574910690D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14871584177D+02 E(PMP2)= -0.14892574911D+02 + Leave Link 804 at Wed Mar 27 03:51:39 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3623783. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.62619947D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.3084034D-03 conv= 1.00D-05. + RLE energy= -0.0203088287 + E3= -0.55571937D-02 EROMP3= -0.14898132104D+02 + E4(SDQ)= -0.26155913D-02 ROMP4(SDQ)= -0.14900747696D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20285933E-01 E(Corr)= -14.891870110 + NORM(A)= 0.10154497D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4000135D-02 conv= 1.00D-05. + RLE energy= -0.0206644413 + DE(Corr)= -0.25661377E-01 E(CORR)= -14.897245554 Delta=-5.38D-03 + NORM(A)= 0.10161338D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.1765922D-02 conv= 1.00D-05. + RLE energy= -0.0231878434 + DE(Corr)= -0.25850233E-01 E(CORR)= -14.897434410 Delta=-1.89D-04 + NORM(A)= 0.10217223D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.6038271D-02 conv= 1.00D-05. + RLE energy= 0.0111493729 + DE(Corr)= -0.27154883E-01 E(CORR)= -14.898739060 Delta=-1.30D-03 + NORM(A)= 0.10584579D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4224470D-01 conv= 1.00D-05. + RLE energy= -0.0244204868 + DE(Corr)= -0.65273820E-02 E(CORR)= -14.878111559 Delta= 2.06D-02 + NORM(A)= 0.10253130D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7750403D-02 conv= 1.00D-05. + RLE energy= -0.0326320391 + DE(Corr)= -0.27863860E-01 E(CORR)= -14.899448037 Delta=-2.13D-02 + NORM(A)= 0.10555031D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.9380416D-03 conv= 1.00D-05. + RLE energy= -0.0315441708 + DE(Corr)= -0.32103358E-01 E(CORR)= -14.903687535 Delta=-4.24D-03 + NORM(A)= 0.10504141D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.8894627D-04 conv= 1.00D-05. + RLE energy= -0.0316037335 + DE(Corr)= -0.31561198E-01 E(CORR)= -14.903145376 Delta= 5.42D-04 + NORM(A)= 0.10506980D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2323330D-04 conv= 1.00D-05. + RLE energy= -0.0316087203 + DE(Corr)= -0.31595469E-01 E(CORR)= -14.903179646 Delta=-3.43D-05 + NORM(A)= 0.10507140D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7943010D-04 conv= 1.00D-05. + RLE energy= -0.0315873296 + DE(Corr)= -0.31598432E-01 E(CORR)= -14.903182609 Delta=-2.96D-06 + NORM(A)= 0.10506113D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7986293D-05 conv= 1.00D-05. + RLE energy= -0.0315875663 + DE(Corr)= -0.31587483E-01 E(CORR)= -14.903171661 Delta= 1.09D-05 + NORM(A)= 0.10506127D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.7691179D-06 conv= 1.00D-05. + RLE energy= -0.0315877467 + DE(Corr)= -0.31587704E-01 E(CORR)= -14.903171881 Delta=-2.21D-07 + NORM(A)= 0.10506132D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7847284D-06 conv= 1.00D-05. + RLE energy= -0.0315876962 + DE(Corr)= -0.31587731E-01 E(CORR)= -14.903171909 Delta=-2.72D-08 + NORM(A)= 0.10506130D+01 + CI/CC converged in 13 iterations to DelEn=-2.72D-08 Conv= 1.00D-07 ErrA1= 1.78D-06 Conv= 1.00D-05 + Largest amplitude= 9.58D-02 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.14903171909D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) + (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) + (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG) + (SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG) + (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG) + (PIG) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -2.45411 -2.45383 -0.18074 + Alpha virt. eigenvalues -- 0.00598 0.02738 0.02738 0.03824 0.05577 + Alpha virt. eigenvalues -- 0.05577 0.06567 0.11022 0.11697 0.11697 + Alpha virt. eigenvalues -- 0.15033 0.15727 0.16321 0.16321 0.21761 + Alpha virt. eigenvalues -- 0.21761 0.24438 0.25390 0.25390 0.27772 + Alpha virt. eigenvalues -- 0.27772 0.31176 0.35796 0.35796 0.39274 + Alpha virt. eigenvalues -- 0.47032 0.47032 0.48179 0.48179 0.51479 + Alpha virt. eigenvalues -- 0.54088 0.69139 0.69139 0.70765 0.70765 + Alpha virt. eigenvalues -- 0.73328 0.73328 0.74314 0.74314 0.76073 + Alpha virt. eigenvalues -- 0.77089 0.77089 0.80790 0.80790 0.83579 + Alpha virt. eigenvalues -- 0.83579 0.90131 0.90131 0.90343 0.93303 + Alpha virt. eigenvalues -- 0.95020 0.95020 1.06354 1.13582 1.13582 + Alpha virt. eigenvalues -- 2.86016 3.13108 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V + Eigenvalues -- -2.45411 -2.45383 -0.18074 0.00598 0.02738 + 1 1 Li 1S 0.53734 0.53719 -0.08731 0.04343 0.00000 + 2 2S -0.19912 -0.20045 0.11513 -0.06193 0.00000 + 3 3S 0.00054 -0.00036 0.28811 -0.16022 0.00000 + 4 4S 0.00098 -0.00162 0.29095 0.79309 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2S 0.00000 -0.02432 0.00000 0.00000 0.06323 + 3 3S 0.00000 -0.23045 0.00000 0.00000 0.07456 + 4 4S 0.00000 0.63426 0.00000 0.00000 6.04448 + 5 5PX 0.08689 0.00000 0.06448 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.06448 0.00000 + 7 5PZ 0.00000 0.10596 0.00000 0.00000 0.03028 + 8 6PX 0.00208 0.00000 -0.23436 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.23436 0.00000 + 10 6PZ 0.00000 -0.04311 0.00000 0.00000 -0.80407 + 11 7PX 0.50592 0.00000 1.60496 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.60496 0.00000 + 13 7PZ 0.00000 0.98384 0.00000 0.00000 -2.24904 + 14 8D 0 0.00000 0.00331 0.00000 0.00000 -0.04869 + 15 8D+1 -0.00492 0.00000 0.01094 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.01094 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.01271 0.00000 0.00000 0.32818 + 20 9D+1 0.00746 0.00000 0.04673 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.04673 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 -0.00686 0.00000 0.00000 -0.00584 + 25 10F+1 0.00281 0.00000 -0.01417 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 -0.01417 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 Li 1S 0.00000 0.01047 0.00000 0.00000 0.04713 + 32 2S 0.00000 -0.02432 0.00000 0.00000 -0.06323 + 33 3S 0.00000 -0.23045 0.00000 0.00000 -0.07456 + 34 4S 0.00000 0.63426 0.00000 0.00000 -6.04448 + 35 5PX 0.08689 0.00000 -0.06448 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 -0.06448 0.00000 + 37 5PZ 0.00000 -0.10596 0.00000 0.00000 0.03028 + 38 6PX 0.00208 0.00000 0.23436 0.00000 0.00000 + 39 6PY 0.00000 0.00000 0.00000 0.23436 0.00000 + 40 6PZ 0.00000 0.04311 0.00000 0.00000 -0.80407 + 41 7PX 0.50592 0.00000 -1.60496 0.00000 0.00000 + 42 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(PIU)--V (SGG)--V (SGU)--V + Eigenvalues -- 0.11022 0.11697 0.11697 0.15033 0.15727 + 1 1 Li 1S -0.02700 0.00000 0.00000 -0.05695 0.04017 + 2 2S 0.06013 0.00000 0.00000 0.15041 0.00016 + 3 3S 0.68385 0.00000 0.00000 1.43314 0.67586 + 4 4S -0.37169 0.00000 0.00000 -1.07278 9.95742 + 5 5PX 0.00000 0.06204 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.06204 0.00000 0.00000 + 7 5PZ -0.12345 0.00000 0.00000 0.01277 -0.05055 + 8 6PX 0.00000 0.86115 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.86115 0.00000 0.00000 + 10 6PZ -0.58221 0.00000 0.00000 0.60926 -4.55236 + 11 7PX 0.00000 -0.66486 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.66486 0.00000 0.00000 + 13 7PZ 1.14425 0.00000 0.00000 -0.29789 -1.77409 + 14 8D 0 0.05528 0.00000 0.00000 0.03286 -0.02347 + 15 8D+1 0.00000 -0.00497 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.00497 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.22740 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0.00000 0.00000 0.00000 0.00002 0.00000 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 8D-1 0.00000 + 47 8D+2 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 + 49 9D 0 0.00000 0.00000 0.00000 0.00003 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 9D-1 0.00000 + 52 9D+2 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00001 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 10F-1 0.00000 + 57 10F+2 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.50459 0.75229 0.75229 0.00000 + 2 2S 0.47358 0.23679 0.23679 0.00000 + 3 3S 0.43325 0.21662 0.21662 0.00000 + 4 4S 0.49990 0.24995 0.24995 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.03039 0.01520 0.01520 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.04644 0.02322 0.02322 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00880 0.00440 0.00440 0.00000 + 14 8D 0 0.00099 0.00050 0.00050 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00161 0.00080 0.00080 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00045 0.00022 0.00022 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 Li 1S 1.50459 0.75229 0.75229 0.00000 + 32 2S 0.47358 0.23679 0.23679 0.00000 + 33 3S 0.43325 0.21662 0.21662 0.00000 + 34 4S 0.49990 0.24995 0.24995 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 + 37 5PZ 0.03039 0.01520 0.01520 0.00000 + 38 6PX 0.00000 0.00000 0.00000 0.00000 + 39 6PY 0.00000 0.00000 0.00000 0.00000 + 40 6PZ 0.04644 0.02322 0.02322 0.00000 + 41 7PX 0.00000 0.00000 0.00000 0.00000 + 42 7PY 0.00000 0.00000 0.00000 0.00000 + 43 7PZ 0.00880 0.00440 0.00440 0.00000 + 44 8D 0 0.00099 0.00050 0.00050 0.00000 + 45 8D+1 0.00000 0.00000 0.00000 0.00000 + 46 8D-1 0.00000 0.00000 0.00000 0.00000 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.00161 0.00080 0.00080 0.00000 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 + 51 9D-1 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00045 0.00022 0.00022 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.576903 0.423097 + 2 Li 0.423097 2.576903 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Electronic spatial extent (au): = 66.1246 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.6694 YY= -16.6694 ZZ= -2.2468 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.8075 YY= -4.8075 ZZ= 9.6151 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -86.1596 YYYY= -86.1596 ZZZZ= -112.0673 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -28.7199 XXZZ= -38.7408 YYZZ= -38.7408 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.750130491837D+00 E-N=-3.794614962811D+01 KE= 1.488009548978D+01 + Symmetry AG KE= 7.654890694289D+00 + Symmetry B1G KE=-6.811849401504D-54 + Symmetry B2G KE= 7.796303674102D-33 + Symmetry B3G KE= 7.796303674102D-33 + Symmetry AU KE=-1.562418844002D-53 + Symmetry B1U KE= 7.225204795492D+00 + Symmetry B2U KE= 1.754277565050D-34 + Symmetry B3U KE= 1.754277565050D-34 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -2.454111 3.609742 + 2 (SGU)--O -2.453832 3.612602 + 3 (SGG)--O -0.180745 0.217703 + 4 (SGU)--V 0.005981 0.088954 + 5 (PIU)--V 0.027377 0.059259 + 6 (PIU)--V 0.027377 0.059259 + 7 (SGG)--V 0.038235 0.078021 + 8 (PIG)--V 0.055774 0.066815 + 9 (PIG)--V 0.055774 0.066815 + 10 (SGU)--V 0.065668 0.139084 + 11 (SGG)--V 0.110218 0.190434 + 12 (PIU)--V 0.116971 0.179302 + 13 (PIU)--V 0.116971 0.179302 + 14 (SGG)--V 0.150329 0.293450 + 15 (SGU)--V 0.157270 0.198343 + 16 (PIG)--V 0.163210 0.232723 + 17 (PIG)--V 0.163210 0.232723 + 18 (DLTG)--V 0.217607 0.236338 + 19 (DLTG)--V 0.217607 0.236338 + 20 (SGU)--V 0.244379 0.395915 + 21 (PIU)--V 0.253902 0.288206 + 22 (PIU)--V 0.253902 0.288206 + 23 (DLTU)--V 0.277719 0.298634 + 24 (DLTU)--V 0.277719 0.298634 + 25 (SGG)--V 0.311757 0.391924 + 26 (PIG)--V 0.357958 0.384300 + 27 (PIG)--V 0.357958 0.384300 + 28 (SGU)--V 0.392743 0.602265 + 29 (PIU)--V 0.470323 0.758716 + 30 (PIU)--V 0.470323 0.758716 + 31 (PIG)--V 0.481787 0.779247 + 32 (PIG)--V 0.481787 0.779247 + 33 (SGG)--V 0.514794 0.762062 + 34 (SGU)--V 0.540879 0.836801 + 35 (PIU)--V 0.691386 0.803547 + 36 (PIU)--V 0.691386 0.803547 + 37 (DLTG)--V 0.707651 0.776171 + 38 (DLTG)--V 0.707651 0.776171 + 39 (PHIU)--V 0.733278 0.786876 + 40 (PHIU)--V 0.733278 0.786876 + 41 (DLTG)--V 0.743142 0.843706 + 42 (DLTG)--V 0.743142 0.843706 + 43 (SGG)--V 0.760729 0.895631 + 44 (DLTU)--V 0.770895 0.887305 + 45 (DLTU)--V 0.770895 0.887305 + 46 (PHIG)--V 0.807896 0.866297 + 47 (PHIG)--V 0.807896 0.866297 + 48 (PIG)--V 0.835788 0.955408 + 49 (PIG)--V 0.835788 0.955408 + 50 (PIU)--V 0.901310 0.996587 + 51 (PIU)--V 0.901310 0.996587 + 52 (SGU)--V 0.903432 1.010103 + 53 (SGG)--V 0.933033 1.195574 + 54 (DLTU)--V 0.950199 1.017377 + 55 (DLTU)--V 0.950199 1.017377 + 56 (SGU)--V 1.063539 1.436724 + 57 (PIG)--V 1.135822 1.251416 + 58 (PIG)--V 1.135822 1.251416 + 59 (SGG)--V 2.860157 7.292796 + 60 (SGU)--V 3.131082 7.788339 + Total kinetic energy from orbitals= 1.488009548978D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 Li(7) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Li2\LOOS\27-Mar-2019\0\\# + p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Vers + ion=ES64L-G09RevD.01\State=1-SGG\HF=-14.8715842\MP2=-14.8925749\MP3=-1 + 4.8981321\PUHF=-14.8715842\PMP2-0=-14.8925749\MP4SDQ=-14.9007477\CCSD= + -14.9031719\CCSD(T)=-14.9031719\RMSD=6.812e-09\PG=D*H [C*(Li1.Li1)]\\@ + + + FOR THE NATURE OF THE CHEMICAL BOND + IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. + + -- BRYCE CRAWFORD, JR., 1953 + Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 03:51:47 2019. diff --git a/G09/Molecules/VTZ/Li2.xyz b/G09/Molecules/VTZ/Li2.xyz new file mode 100644 index 0000000..b5c5ead --- /dev/null +++ b/G09/Molecules/VTZ/Li2.xyz @@ -0,0 +1,5 @@ +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Molecules/VTZ/LiF.inp b/G09/Molecules/VTZ/LiF.inp new file mode 100644 index 0000000..37f3747 --- /dev/null +++ b/G09/Molecules/VTZ/LiF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/G09/Molecules/VTZ/LiF.out b/G09/Molecules/VTZ/LiF.out new file mode 100644 index 0000000..48b2ca5 --- /dev/null +++ b/G09/Molecules/VTZ/LiF.out @@ -0,0 +1,2825 @@ + Entering Gaussian System, Link 0=g09 + Input=LiF.inp + Output=LiF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192880.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192881. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 03:51:47 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + F 1 LiF + Variables: + LiF 1.5636 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 19 + AtmWgt= 7.0160045 18.9984033 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.6288670 + AtZNuc= 3.0000000 9.0000000 + Leave Link 101 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.563596 + --------------------------------------------------------------------- + Stoichiometry FLi + Framework group C*V[C*(LiF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 -1.172697 + 2 9 0 0.000000 0.000000 0.390899 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 + Leave Link 202 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 54 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803 + 0.5988000000D+04 0.1746665620D-03 + 0.8989000000D+03 0.1348687098D-02 + 0.2059000000D+03 0.6961571010D-02 + 0.5924000000D+02 0.2742024687D-01 + 0.1987000000D+02 0.8698793269D-01 + 0.7406000000D+01 0.2118377189D+00 + 0.2930000000D+01 0.3948138846D+00 + 0.1189000000D+01 0.4034615581D+00 + Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803 + 0.2059000000D+03 0.6657355503D-04 + 0.5924000000D+02 -0.3177819442D-03 + 0.1987000000D+02 -0.8127802512D-03 + 0.7406000000D+01 -0.1693763873D-01 + 0.2930000000D+01 -0.5309571794D-01 + 0.1189000000D+01 -0.3079847608D+00 + 0.4798000000D+00 -0.6765232842D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803 + 0.7509000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.216075670803 + 0.2832000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.216075670803 + 0.3266000000D+01 0.3554468856D-01 + 0.6511000000D+00 0.1957964548D+00 + 0.1696000000D+00 0.8639954123D+00 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.216075670803 + 0.5578000000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.216075670803 + 0.2050000000D-01 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.216075670803 + 0.1874000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.216075670803 + 0.8010000000D-01 0.1000000000D+01 + Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.216075670803 + 0.1829000000D+00 0.1000000000D+01 + Atom F2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 0.738691890268 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 0.738691890268 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 0.738691890268 + 0.2257000000D+01 0.1000000000D+01 + Atom F2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 0.738691890268 + 0.3041000000D+00 0.1000000000D+01 + Atom F2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 0.738691890268 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.738691890268 + 0.9132000000D+00 0.1000000000D+01 + Atom F2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 0.738691890268 + 0.2672000000D+00 0.1000000000D+01 + Atom F2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 0.738691890268 + 0.3107000000D+01 0.1000000000D+01 + Atom F2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 0.738691890268 + 0.8550000000D+00 0.1000000000D+01 + Atom F2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 0.738691890268 + 0.1917000000D+01 0.1000000000D+01 + There are 32 symmetry adapted cartesian basis functions of A1 symmetry. + There are 6 symmetry adapted cartesian basis functions of A2 symmetry. + There are 16 symmetry adapted cartesian basis functions of B1 symmetry. + There are 16 symmetry adapted cartesian basis functions of B2 symmetry. + There are 26 symmetry adapted basis functions of A1 symmetry. + There are 6 symmetry adapted basis functions of A2 symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 14 symmetry adapted basis functions of B2 symmetry. + 60 basis functions, 106 primitive gaussians, 70 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 9.1377746107 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 60 RedAO= T EigKep= 2.25D-02 NBF= 26 6 14 14 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14 + Leave Link 302 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -107.017840614433 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI) + (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3681531. + IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561 + LenX= 32648561 LenY= 32643220 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -106.894453313541 + DIIS: error= 5.67D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -106.894453313541 IErMin= 1 ErrMin= 5.67D-02 + ErrMax= 5.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-01 BMatP= 2.15D-01 + IDIUse=3 WtCom= 4.33D-01 WtEn= 5.67D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.320 Goal= None Shift= 0.000 + GapD= 0.320 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.85D-03 MaxDP=4.69D-02 OVMax= 1.31D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -106.939581596439 Delta-E= -0.045128282898 Rises=F Damp=T + DIIS: error= 2.42D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -106.939581596439 IErMin= 2 ErrMin= 2.42D-02 + ErrMax= 2.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-02 BMatP= 2.15D-01 + IDIUse=3 WtCom= 7.58D-01 WtEn= 2.42D-01 + Coeff-Com: -0.271D+00 0.127D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.205D+00 0.121D+01 + Gap= 0.478 Goal= None Shift= 0.000 + RMSDP=7.60D-04 MaxDP=1.77D-02 DE=-4.51D-02 OVMax= 5.91D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -106.979872226326 Delta-E= -0.040290629887 Rises=F Damp=F + DIIS: error= 3.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -106.979872226326 IErMin= 3 ErrMin= 3.22D-03 + ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-04 BMatP= 2.81D-02 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 + Coeff-Com: -0.595D-01 0.681D-01 0.991D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.575D-01 0.659D-01 0.992D+00 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=1.32D-04 MaxDP=1.69D-03 DE=-4.03D-02 OVMax= 4.48D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -106.980117304269 Delta-E= -0.000245077942 Rises=F Damp=F + DIIS: error= 2.72D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -106.980117304269 IErMin= 4 ErrMin= 2.72D-04 + ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 4.39D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 + Coeff-Com: 0.147D-01-0.217D-01-0.190D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.147D-01-0.216D-01-0.189D+00 0.120D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=2.31D-05 MaxDP=3.51D-04 DE=-2.45D-04 OVMax= 9.47D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -106.980120200784 Delta-E= -0.000002896515 Rises=F Damp=F + DIIS: error= 6.20D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -106.980120200784 IErMin= 5 ErrMin= 6.20D-05 + ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 2.26D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-02-0.160D-02-0.163D-01-0.677D-01 0.108D+01 + Coeff: 0.132D-02-0.160D-02-0.163D-01-0.677D-01 0.108D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=5.92D-06 MaxDP=7.95D-05 DE=-2.90D-06 OVMax= 2.80D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -106.980120365701 Delta-E= -0.000000164917 Rises=F Damp=F + DIIS: error= 1.59D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -106.980120365701 IErMin= 6 ErrMin= 1.59D-05 + ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.809D-03 0.113D-02 0.108D-01-0.303D-01-0.325D+00 0.134D+01 + Coeff: -0.809D-03 0.113D-02 0.108D-01-0.303D-01-0.325D+00 0.134D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=2.35D-06 MaxDP=3.13D-05 DE=-1.65D-07 OVMax= 1.10D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -106.980120380310 Delta-E= -0.000000014609 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -106.980120380310 IErMin= 7 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 4.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-03-0.159D-03-0.190D-02 0.872D-02 0.291D-01-0.237D+00 + Coeff-Com: 0.120D+01 + Coeff: 0.117D-03-0.159D-03-0.190D-02 0.872D-02 0.291D-01-0.237D+00 + Coeff: 0.120D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=2.23D-07 MaxDP=3.14D-06 DE=-1.46D-08 OVMax= 1.02D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -106.980120380465 Delta-E= -0.000000000154 Rises=F Damp=F + DIIS: error= 1.22D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -106.980120380465 IErMin= 8 ErrMin= 1.22D-07 + ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 7.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.595D-05 0.775D-05 0.137D-03-0.720D-03-0.105D-02 0.160D-01 + Coeff-Com: -0.149D+00 0.114D+01 + Coeff: -0.595D-05 0.775D-05 0.137D-03-0.720D-03-0.105D-02 0.160D-01 + Coeff: -0.149D+00 0.114D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=1.84D-08 MaxDP=3.21D-07 DE=-1.54D-10 OVMax= 6.52D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -106.980120380465 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.90D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -106.980120380465 IErMin= 9 ErrMin= 6.90D-09 + ErrMax= 6.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-15 BMatP= 3.58D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02 + Coeff-Com: 0.206D-01-0.207D+00 0.119D+01 + Coeff: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02 + Coeff: 0.206D-01-0.207D+00 0.119D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=2.00D-09 MaxDP=3.44D-08 DE=-5.97D-13 OVMax= 4.32D-08 + + SCF Done: E(ROHF) = -106.980120380 A.U. after 9 cycles + NFock= 9 Conv=0.20D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.069452044646D+02 PE=-2.764387120704D+02 EE= 5.337561261471D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 03:51:49 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 8.21D-04 + Largest core mixing into a valence orbital is 2.47D-04 + Largest valence mixing into a core orbital is 8.21D-04 + Largest core mixing into a valence orbital is 2.47D-04 + Range of M.O.s used for correlation: 3 60 + NBasis= 60 NAE= 6 NBE= 6 NFC= 2 NFV= 0 + NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54 + Singles contribution to E2= -0.1572752794D-15 + Leave Link 801 at Wed Mar 27 03:51:49 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33261317 + LASXX= 93557 LTotXX= 93557 LenRXX= 93557 + LTotAB= 100125 MaxLAS= 576520 LenRXY= 576520 + NonZer= 615496 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2111869 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33261317 + LASXX= 93557 LTotXX= 93557 LenRXX= 576520 + LTotAB= 86707 MaxLAS= 576520 LenRXY= 86707 + NonZer= 615496 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2105019 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7800621784D-02 E2= -0.3692082973D-01 + alpha-beta T2 = 0.4026569363D-01 E2= -0.2049122814D+00 + beta-beta T2 = 0.7800621784D-02 E2= -0.3692082973D-01 + ANorm= 0.1027553861D+01 + E2 = -0.2787539409D+00 EUMP2 = -0.10725887432132D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10698012038D+03 E(PMP2)= -0.10725887432D+03 + Leave Link 804 at Wed Mar 27 03:51:51 2019, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3622503. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= -0.44042051D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.2939001D-02 conv= 1.00D-05. + RLE energy= -0.2763253238 + E3= 0.68541672D-02 EROMP3= -0.10725202015D+03 + E4(SDQ)= -0.54269262D-02 ROMP4(SDQ)= -0.10725744708D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27630398 E(Corr)= -107.25642436 + NORM(A)= 0.10269288D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8375755D-01 conv= 1.00D-05. + RLE energy= -0.2750023950 + DE(Corr)= -0.26926148 E(CORR)= -107.24938186 Delta= 7.04D-03 + NORM(A)= 0.10263704D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4197066D-01 conv= 1.00D-05. + RLE energy= -0.2757870813 + DE(Corr)= -0.27049342 E(CORR)= -107.25061380 Delta=-1.23D-03 + NORM(A)= 0.10267193D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1318484D-01 conv= 1.00D-05. + RLE energy= -0.2750422323 + DE(Corr)= -0.27168178 E(CORR)= -107.25180216 Delta=-1.19D-03 + NORM(A)= 0.10317072D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3923972D-01 conv= 1.00D-05. + RLE energy= -0.2759067160 + DE(Corr)= -0.28038438 E(CORR)= -107.26050476 Delta=-8.70D-03 + NORM(A)= 0.10283311D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1186993D-02 conv= 1.00D-05. + RLE energy= -0.2757709636 + DE(Corr)= -0.27541920 E(CORR)= -107.25553958 Delta= 4.97D-03 + NORM(A)= 0.10285490D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5073867D-03 conv= 1.00D-05. + RLE energy= -0.2757510579 + DE(Corr)= -0.27575064 E(CORR)= -107.25587102 Delta=-3.31D-04 + NORM(A)= 0.10285709D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.6453712D-04 conv= 1.00D-05. + RLE energy= -0.2757546213 + DE(Corr)= -0.27575824 E(CORR)= -107.25587862 Delta=-7.60D-06 + NORM(A)= 0.10285768D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.7266959D-04 conv= 1.00D-05. + RLE energy= -0.2757545398 + DE(Corr)= -0.27575402 E(CORR)= -107.25587440 Delta= 4.22D-06 + NORM(A)= 0.10285804D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3764984D-04 conv= 1.00D-05. + RLE energy= -0.2757540610 + DE(Corr)= -0.27575503 E(CORR)= -107.25587541 Delta=-1.01D-06 + NORM(A)= 0.10285796D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.2217237D-05 conv= 1.00D-05. + RLE energy= -0.2757545392 + DE(Corr)= -0.27575462 E(CORR)= -107.25587500 Delta= 4.17D-07 + NORM(A)= 0.10285790D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.2007396D-05 conv= 1.00D-05. + RLE energy= -0.2757543422 + DE(Corr)= -0.27575436 E(CORR)= -107.25587474 Delta= 2.56D-07 + NORM(A)= 0.10285789D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1792824D-05 conv= 1.00D-05. + RLE energy= -0.2757544011 + DE(Corr)= -0.27575446 E(CORR)= -107.25587484 Delta=-9.76D-08 + NORM(A)= 0.10285789D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.8319637D-06 conv= 1.00D-05. + RLE energy= -0.2757544311 + DE(Corr)= -0.27575442 E(CORR)= -107.25587480 Delta= 3.98D-08 + NORM(A)= 0.10285789D+01 + CI/CC converged in 14 iterations to DelEn= 3.98D-08 Conv= 1.00D-07 ErrA1= 4.83D-06 Conv= 1.00D-05 + Largest amplitude= 2.95D-02 + Time for triples= 58.16 seconds. + T4(CCSD)= -0.84213139D-02 + T5(CCSD)= 0.76114912D-03 + CCSD(T)= -0.10726353496D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 63.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) 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0.00000 0.00000 0.00000 + 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 8D-1 0.00000 + 47 8D+2 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 + 49 9D 0 0.00000 0.00000 0.00000 0.00058 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00027 + 51 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 9D-1 0.00027 + 52 9D+2 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00001 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 10F-1 0.00000 + 57 10F+2 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.50038 0.75019 0.75019 0.00000 + 2 2S 0.48926 0.24463 0.24463 0.00000 + 3 3S 0.05454 0.02727 0.02727 0.00000 + 4 4S -0.00624 -0.00312 -0.00312 0.00000 + 5 5PX 0.03599 0.01800 0.01800 0.00000 + 6 5PY 0.03599 0.01800 0.01800 0.00000 + 7 5PZ 0.11173 0.05586 0.05586 0.00000 + 8 6PX 0.02703 0.01351 0.01351 0.00000 + 9 6PY 0.02703 0.01351 0.01351 0.00000 + 10 6PZ 0.00897 0.00448 0.00448 0.00000 + 11 7PX -0.00066 -0.00033 -0.00033 0.00000 + 12 7PY -0.00066 -0.00033 -0.00033 0.00000 + 13 7PZ 0.00017 0.00009 0.00009 0.00000 + 14 8D 0 0.01696 0.00848 0.00848 0.00000 + 15 8D+1 0.01764 0.00882 0.00882 0.00000 + 16 8D-1 0.01764 0.00882 0.00882 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01623 0.00811 0.00811 0.00000 + 20 9D+1 0.02373 0.01186 0.01186 0.00000 + 21 9D-1 0.02373 0.01186 0.01186 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00286 0.00143 0.00143 0.00000 + 25 10F+1 0.01163 0.00582 0.00582 0.00000 + 26 10F-1 0.01163 0.00582 0.00582 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 F 1S 1.96291 0.98145 0.98145 0.00000 + 32 2S 1.04099 0.52049 0.52049 0.00000 + 33 3S 0.25804 0.12902 0.12902 0.00000 + 34 4S 0.66138 0.33069 0.33069 0.00000 + 35 5PX 0.50917 0.25459 0.25459 0.00000 + 36 5PY 0.50917 0.25459 0.25459 0.00000 + 37 5PZ 0.51950 0.25975 0.25975 0.00000 + 38 6PX 0.81848 0.40924 0.40924 0.00000 + 39 6PY 0.81848 0.40924 0.40924 0.00000 + 40 6PZ 0.83466 0.41733 0.41733 0.00000 + 41 7PX 0.55633 0.27816 0.27816 0.00000 + 42 7PY 0.55633 0.27816 0.27816 0.00000 + 43 7PZ 0.52673 0.26337 0.26337 0.00000 + 44 8D 0 0.00001 0.00001 0.00001 0.00000 + 45 8D+1 0.00002 0.00001 0.00001 0.00000 + 46 8D-1 0.00002 0.00001 0.00001 0.00000 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.00092 0.00046 0.00046 0.00000 + 50 9D+1 0.00064 0.00032 0.00032 0.00000 + 51 9D-1 0.00064 0.00032 0.00032 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00001 0.00001 0.00001 0.00000 + 55 10F+1 0.00001 0.00000 0.00000 0.00000 + 56 10F-1 0.00001 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.107430 0.318143 + 2 F 0.318143 9.256284 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 F 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.574427 0.000000 + 2 F -0.574427 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.574427 0.000000 + 2 F -0.574427 0.000000 + Electronic spatial extent (au): = 30.5887 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -6.4180 Tot= 6.4180 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.0677 YY= -7.0677 ZZ= -0.5857 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.1607 YY= -2.1607 ZZ= 4.3213 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -12.4339 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.5392 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.5392 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.2669 YYYY= -6.2669 ZZZZ= -4.9120 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.0890 XXZZ= -3.2525 YYZZ= -3.2525 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.137774610674D+00 E-N=-2.764387120150D+02 KE= 1.069452044646D+02 + Symmetry A1 KE= 9.545210827914D+01 + Symmetry A2 KE= 2.657088157927D-52 + Symmetry B1 KE= 5.746548092711D+00 + Symmetry B2 KE= 5.746548092711D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.111379 37.242613 + 2 O -2.437115 3.589447 + 3 O -1.377205 3.887085 + 4 O -0.497821 3.006909 + 5 O -0.473811 2.873274 + 6 O -0.473811 2.873274 + 7 V -0.003554 0.091547 + 8 V 0.038543 0.071105 + 9 V 0.038543 0.071105 + 10 V 0.064408 0.091144 + 11 V 0.134261 0.270435 + 12 V 0.138576 0.246484 + 13 V 0.138576 0.246484 + 14 V 0.202244 0.367163 + 15 V 0.228277 0.257305 + 16 V 0.228277 0.257305 + 17 V 0.279045 0.468755 + 18 V 0.279045 0.468755 + 19 V 0.342341 0.601629 + 20 V 0.471226 0.804984 + 21 V 0.471226 0.804984 + 22 V 0.554173 1.051560 + 23 V 0.718970 0.841593 + 24 V 0.718970 0.841593 + 25 V 0.721516 0.845217 + 26 V 0.721516 0.845217 + 27 V 0.754296 0.823055 + 28 V 0.754296 0.823055 + 29 V 0.755463 0.969255 + 30 V 0.771652 0.836678 + 31 V 0.771652 0.836678 + 32 V 0.926140 1.286413 + 33 V 0.926140 1.286413 + 34 V 0.935374 1.668033 + 35 V 1.320151 2.478115 + 36 V 1.320151 2.478115 + 37 V 1.399997 2.843898 + 38 V 2.071129 4.438522 + 39 V 2.245794 3.884818 + 40 V 2.518521 3.094221 + 41 V 2.518521 3.094221 + 42 V 2.744560 3.422792 + 43 V 2.744560 3.422792 + 44 V 3.544524 7.129724 + 45 V 5.412729 12.155789 + 46 V 5.412729 12.155789 + 47 V 5.481615 12.246805 + 48 V 7.548010 8.639334 + 49 V 7.548010 8.639334 + 50 V 7.558599 8.628815 + 51 V 7.558599 8.628815 + 52 V 7.559450 8.640887 + 53 V 7.559450 8.640887 + 54 V 7.570863 8.715949 + 55 V 9.092708 12.493117 + 56 V 9.092708 12.493117 + 57 V 9.175694 12.994751 + 58 V 9.246435 12.646157 + 59 V 9.246435 12.646157 + 60 V 11.565880 34.940785 + Total kinetic energy from orbitals= 1.069452044646D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\F1Li1\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ver + sion=ES64L-G09RevD.01\State=1-SG\HF=-106.9801204\MP2=-107.2588743\MP3= + -107.2520202\PUHF=-106.9801204\PMP2-0=-107.2588743\MP4SDQ=-107.2574471 + \CCSD=-107.2558748\CCSD(T)=-107.263535\RMSD=1.995e-09\PG=C*V [C*(Li1F1 + )]\\@ + + + ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. + + -- AGNES ALLEN'S LAW FROM + PAUL DICKSON'S "THE OFFICIAL RULES" + Job cpu time: 0 days 0 hours 1 minutes 6.3 seconds. + File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 03:57:04 2019. diff --git a/G09/Molecules/VTZ/LiF.xyz b/G09/Molecules/VTZ/LiF.xyz new file mode 100644 index 0000000..e63c816 --- /dev/null +++ b/G09/Molecules/VTZ/LiF.xyz @@ -0,0 +1,5 @@ +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/G09/Molecules/VTZ/LiH.inp b/G09/Molecules/VTZ/LiH.inp new file mode 100644 index 0000000..e031ac2 --- /dev/null +++ b/G09/Molecules/VTZ/LiH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Molecules/VTZ/LiH.out b/G09/Molecules/VTZ/LiH.out new file mode 100644 index 0000000..8718d03 --- /dev/null +++ b/G09/Molecules/VTZ/LiH.out @@ -0,0 +1,1875 @@ + Entering Gaussian System, Link 0=g09 + Input=LiH.inp + Output=LiH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192893.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192894. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 03:57:04 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + H 1 R + Variables: + R 1.61453 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 1 + AtmWgt= 7.0160045 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.7928460 + AtZNuc= 3.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.614530 + --------------------------------------------------------------------- + Stoichiometry HLi + Framework group C*V[C*(HLi)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.403632 + 2 1 0 0.000000 0.000000 -1.210897 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 + Leave Link 202 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 36 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 + 0.5988000000D+04 0.1746665620D-03 + 0.8989000000D+03 0.1348687098D-02 + 0.2059000000D+03 0.6961571010D-02 + 0.5924000000D+02 0.2742024687D-01 + 0.1987000000D+02 0.8698793269D-01 + 0.7406000000D+01 0.2118377189D+00 + 0.2930000000D+01 0.3948138846D+00 + 0.1189000000D+01 0.4034615581D+00 + Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.762754751051 + 0.2059000000D+03 0.6657355503D-04 + 0.5924000000D+02 -0.3177819442D-03 + 0.1987000000D+02 -0.8127802512D-03 + 0.7406000000D+01 -0.1693763873D-01 + 0.2930000000D+01 -0.5309571794D-01 + 0.1189000000D+01 -0.3079847608D+00 + 0.4798000000D+00 -0.6765232842D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.762754751051 + 0.7509000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051 + 0.2832000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.762754751051 + 0.3266000000D+01 0.3554468856D-01 + 0.6511000000D+00 0.1957964548D+00 + 0.1696000000D+00 0.8639954123D+00 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.762754751051 + 0.5578000000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.762754751051 + 0.2050000000D-01 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.762754751051 + 0.1874000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.762754751051 + 0.8010000000D-01 0.1000000000D+01 + Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.762754751051 + 0.1829000000D+00 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -2.288264253153 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.288264253153 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.288264253153 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.288264253153 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -2.288264253153 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -2.288264253153 + 0.1057000000D+01 0.1000000000D+01 + There are 24 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 44 basis functions, 71 primitive gaussians, 50 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.9832780444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 44 RedAO= T EigKep= 1.44D-02 NBF= 20 4 10 10 + NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 + Leave Link 302 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -8.04257136770622 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) + (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2478411. + IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 + LenX= 33266649 LenY= 33263708 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.95923531428550 + DIIS: error= 2.65D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.95923531428550 IErMin= 1 ErrMin= 2.65D-02 + ErrMax= 2.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 1.73D-02 + IDIUse=3 WtCom= 7.35D-01 WtEn= 2.65D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.265 Goal= None Shift= 0.000 + GapD= 0.265 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.11D-03 MaxDP=5.71D-02 OVMax= 1.23D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -7.97175073669206 Delta-E= -0.012515422407 Rises=F Damp=T + DIIS: error= 1.45D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.97175073669206 IErMin= 2 ErrMin= 1.45D-02 + ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-03 BMatP= 1.73D-02 + IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 + Coeff-Com: -0.113D+01 0.213D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.963D+00 0.196D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=1.92D-03 MaxDP=3.41D-02 DE=-1.25D-02 OVMax= 2.39D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.98654117502140 Delta-E= -0.014790438329 Rises=F Damp=F + DIIS: error= 8.23D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.98654117502140 IErMin= 3 ErrMin= 8.23D-04 + ErrMax= 8.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 4.96D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.23D-03 + Coeff-Com: 0.432D+00-0.820D+00 0.139D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.429D+00-0.813D+00 0.138D+01 + Gap= 0.299 Goal= None Shift= 0.000 + RMSDP=2.28D-04 MaxDP=3.11D-03 DE=-1.48D-02 OVMax= 1.15D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -7.98663758547025 Delta-E= -0.000096410449 Rises=F Damp=F + DIIS: error= 2.25D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.98663758547025 IErMin= 4 ErrMin= 2.25D-04 + ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.46D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 + Coeff-Com: -0.198D+00 0.381D+00-0.871D+00 0.169D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.197D+00 0.380D+00-0.869D+00 0.169D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=9.00D-05 MaxDP=1.65D-03 DE=-9.64D-05 OVMax= 4.95D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.98664758621490 Delta-E= -0.000010000745 Rises=F Damp=F + DIIS: error= 4.89D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.98664758621490 IErMin= 5 ErrMin= 4.89D-05 + ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.327D-01-0.641D-01 0.199D+00-0.456D+00 0.129D+01 + Coeff: 0.327D-01-0.641D-01 0.199D+00-0.456D+00 0.129D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=1.56D-05 MaxDP=2.68D-04 DE=-1.00D-05 OVMax= 4.78D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.98664774500582 Delta-E= -0.000000158791 Rises=F Damp=F + DIIS: error= 8.48D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.98664774500582 IErMin= 6 ErrMin= 8.48D-06 + ErrMax= 8.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 2.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.392D-02 0.788D-02-0.348D-01 0.620D-01-0.327D+00 0.130D+01 + Coeff: -0.392D-02 0.788D-02-0.348D-01 0.620D-01-0.327D+00 0.130D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=3.74D-06 MaxDP=5.53D-05 DE=-1.59D-07 OVMax= 1.97D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -7.98664775718986 Delta-E= -0.000000012184 Rises=F Damp=F + DIIS: error= 8.82D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.98664775718986 IErMin= 7 ErrMin= 8.82D-07 + ErrMax= 8.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-03 0.441D-03 0.104D-02 0.157D-02 0.187D-01-0.170D+00 + Coeff-Com: 0.115D+01 + Coeff: -0.247D-03 0.441D-03 0.104D-02 0.157D-02 0.187D-01-0.170D+00 + Coeff: 0.115D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=4.32D-07 MaxDP=8.99D-06 DE=-1.22D-08 OVMax= 1.25D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -7.98664775727559 Delta-E= -0.000000000086 Rises=F Damp=F + DIIS: error= 7.99D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.98664775727559 IErMin= 8 ErrMin= 7.99D-08 + ErrMax= 7.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 1.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-04-0.154D-04-0.448D-03 0.146D-03-0.504D-02 0.383D-01 + Coeff-Com: -0.306D+00 0.127D+01 + Coeff: 0.112D-04-0.154D-04-0.448D-03 0.146D-03-0.504D-02 0.383D-01 + Coeff: -0.306D+00 0.127D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=4.03D-08 MaxDP=4.94D-07 DE=-8.57D-11 OVMax= 1.21D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -7.98664775727637 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 8.97D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.98664775727637 IErMin= 9 ErrMin= 8.97D-09 + ErrMax= 8.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-15 BMatP= 1.30D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.338D-06-0.149D-05 0.903D-04-0.794D-04 0.106D-02-0.639D-02 + Coeff-Com: 0.502D-01-0.272D+00 0.123D+01 + Coeff: 0.338D-06-0.149D-05 0.903D-04-0.794D-04 0.106D-02-0.639D-02 + Coeff: 0.502D-01-0.272D+00 0.123D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=5.33D-09 MaxDP=8.79D-08 DE=-7.80D-13 OVMax= 1.22D-07 + + SCF Done: E(ROHF) = -7.98664775728 A.U. after 9 cycles + NFock= 9 Conv=0.53D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.978835590735D+00 PE=-2.042159957044D+01 EE= 3.472838177985D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.61D-04 + Largest core mixing into a valence orbital is 9.52D-05 + Largest valence mixing into a core orbital is 5.61D-04 + Largest core mixing into a valence orbital is 9.52D-05 + Range of M.O.s used for correlation: 2 44 + NBasis= 44 NAE= 2 NBE= 2 NFC= 1 NFV= 0 + NROrb= 43 NOA= 1 NOB= 1 NVA= 42 NVB= 42 + Singles contribution to E2= -0.6934465197D-16 + Leave Link 801 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33296320 + LASXX= 10110 LTotXX= 10110 LenRXX= 10110 + LTotAB= 11194 MaxLAS= 54825 LenRXY= 54825 + NonZer= 59340 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 785831 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33296320 + LASXX= 10110 LTotXX= 10110 LenRXX= 10110 + LTotAB= 10617 MaxLAS= 54825 LenRXY= 54825 + NonZer= 59340 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 785831 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1474976598D-01 E2= -0.2719101835D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1007347887D+01 + E2 = -0.2719101835D-01 EUMP2 = -0.80138387756259D+01 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79866477573D+01 E(PMP2)= -0.80138387756D+01 + Leave Link 804 at Wed Mar 27 03:57:06 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.62889231D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5760131D-03 conv= 1.00D-05. + RLE energy= -0.0267957868 + E3= -0.58878619D-02 EROMP3= -0.80197266376D+01 + E4(SDQ)= -0.17973101D-02 ROMP4(SDQ)= -0.80215239477D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26789957E-01 E(Corr)= -8.0134377145 + NORM(A)= 0.10070724D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7968317D-02 conv= 1.00D-05. + RLE energy= -0.0272653882 + DE(Corr)= -0.32580926E-01 E(CORR)= -8.0192286834 Delta=-5.79D-03 + NORM(A)= 0.10073840D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6007656D-02 conv= 1.00D-05. + RLE energy= -0.0297145387 + DE(Corr)= -0.32741570E-01 E(CORR)= -8.0193893277 Delta=-1.61D-04 + NORM(A)= 0.10092049D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5830780D-02 conv= 1.00D-05. + RLE energy= -0.0336425947 + DE(Corr)= -0.33585477E-01 E(CORR)= -8.0202332346 Delta=-8.44D-04 + NORM(A)= 0.10128205D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.0292631D-03 conv= 1.00D-05. + RLE energy= -0.0324740510 + DE(Corr)= -0.34962053E-01 E(CORR)= -8.0216098104 Delta=-1.38D-03 + NORM(A)= 0.10117629D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3834211D-02 conv= 1.00D-05. + RLE energy= -0.0356966058 + DE(Corr)= -0.34565598E-01 E(CORR)= -8.0212133554 Delta= 3.96D-04 + NORM(A)= 0.10152172D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8929847D-04 conv= 1.00D-05. + RLE energy= -0.0356642148 + DE(Corr)= -0.35678326E-01 E(CORR)= -8.0223260833 Delta=-1.11D-03 + NORM(A)= 0.10151693D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.0532425D-05 conv= 1.00D-05. + RLE energy= -0.0356665858 + DE(Corr)= -0.35666469E-01 E(CORR)= -8.0223142264 Delta= 1.19D-05 + NORM(A)= 0.10151732D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6615961D-05 conv= 1.00D-05. + RLE energy= -0.0356678429 + DE(Corr)= -0.35667272E-01 E(CORR)= -8.0223150290 Delta=-8.03D-07 + NORM(A)= 0.10151764D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.3176886D-06 conv= 1.00D-05. + RLE energy= -0.0356678897 + DE(Corr)= -0.35667850E-01 E(CORR)= -8.0223156069 Delta=-5.78D-07 + NORM(A)= 0.10151767D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.3869725D-06 conv= 1.00D-05. + RLE energy= -0.0356678858 + DE(Corr)= -0.35667901E-01 E(CORR)= -8.0223156578 Delta=-5.10D-08 + NORM(A)= 0.10151766D+01 + CI/CC converged in 11 iterations to DelEn=-5.10D-08 Conv= 1.00D-07 ErrA1= 2.39D-06 Conv= 1.00D-05 + Largest amplitude= 4.45D-02 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.80223156578D+01 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 03:57:09 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + 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0.06798 0.16447 + 33 3S 0.03576 0.12897 0.16253 + 34 4PX 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PZ 0.00002 + 37 5PX 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 + 39 5PZ 0.00003 0.00000 0.00000 0.00037 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 + 41 6D+1 0.00000 + 42 6D-1 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.50159 0.75079 0.75079 0.00000 + 2 2S 0.48206 0.24103 0.24103 0.00000 + 3 3S 0.32712 0.16356 0.16356 0.00000 + 4 4S 0.10523 0.05262 0.05262 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.16231 0.08116 0.08116 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.11161 0.05581 0.05581 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.01122 0.00561 0.00561 0.00000 + 14 8D 0 0.01710 0.00855 0.00855 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01433 0.00717 0.00717 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00473 0.00237 0.00237 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.20440 0.10220 0.10220 0.00000 + 32 2S 0.51984 0.25992 0.25992 0.00000 + 33 3S 0.53369 0.26685 0.26685 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00024 0.00012 0.00012 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00444 0.00222 0.00222 0.00000 + 40 6D 0 0.00007 0.00003 0.00003 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.324057 0.413252 + 2 H 0.413252 0.849440 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.262692 0.000000 + 2 H -0.262692 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + Electronic spatial extent (au): = 20.3109 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 6.0183 Tot= 6.0183 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.3170 YY= -5.3170 ZZ= -7.2945 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6591 YY= 0.6591 ZZ= -1.3183 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 15.0391 XYY= 0.0000 + XXY= 0.0000 XXZ= 4.3125 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.3125 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.9934 YYYY= -11.9934 ZZZZ= -36.3217 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.9978 XXZZ= -7.8581 YYZZ= -7.8581 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.832780444388D-01 E-N=-2.042159961203D+01 KE= 7.978835590735D+00 + Symmetry A1 KE= 7.978835590735D+00 + Symmetry A2 KE=-3.955606519628D-53 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -2.448286 3.604722 + 2 O -0.300258 0.384696 + 3 V -0.000409 0.090281 + 4 V 0.034872 0.054534 + 5 V 0.034872 0.054534 + 6 V 0.075247 0.116289 + 7 V 0.128775 0.200014 + 8 V 0.128775 0.200014 + 9 V 0.131582 0.262622 + 10 V 0.196628 0.290047 + 11 V 0.228391 0.257149 + 12 V 0.228391 0.257149 + 13 V 0.233523 0.257875 + 14 V 0.233523 0.257875 + 15 V 0.315553 0.433141 + 16 V 0.467402 0.775992 + 17 V 0.467402 0.775992 + 18 V 0.468993 0.647028 + 19 V 0.571235 0.780311 + 20 V 0.719758 0.838063 + 21 V 0.719758 0.838063 + 22 V 0.720639 0.846502 + 23 V 0.720639 0.846502 + 24 V 0.753277 0.823050 + 25 V 0.753277 0.823050 + 26 V 0.754163 0.831742 + 27 V 0.754163 0.831742 + 28 V 0.777293 0.833197 + 29 V 0.777293 0.833197 + 30 V 0.809122 0.954008 + 31 V 1.055954 1.296601 + 32 V 1.318620 1.367425 + 33 V 1.318620 1.367425 + 34 V 1.447932 1.882335 + 35 V 2.652847 6.184085 + 36 V 3.101921 4.398511 + 37 V 3.687969 3.781639 + 38 V 3.687969 3.781639 + 39 V 3.756743 3.910034 + 40 V 3.756743 3.910034 + 41 V 3.822795 4.560372 + 42 V 4.362503 4.722688 + 43 V 4.362503 4.722688 + 44 V 4.595260 5.257943 + Total kinetic energy from orbitals= 7.978835590735D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H1Li1\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ver + sion=ES64L-G09RevD.01\State=1-SG\HF=-7.9866478\MP2=-8.0138388\MP3=-8.0 + 197266\PUHF=-7.9866478\PMP2-0=-8.0138388\MP4SDQ=-8.0215239\CCSD=-8.022 + 3157\CCSD(T)=-8.0223157\RMSD=5.333e-09\PG=C*V [C*(H1Li1)]\\@ + + + WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. + -- RUSSELL T. PACK, APRIL 1978 + Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 03:57:10 2019. diff --git a/G09/Molecules/VTZ/LiH.xyz b/G09/Molecules/VTZ/LiH.xyz new file mode 100644 index 0000000..34243f8 --- /dev/null +++ b/G09/Molecules/VTZ/LiH.xyz @@ -0,0 +1,5 @@ +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Molecules/VTZ/N2.inp b/G09/Molecules/VTZ/N2.inp new file mode 100644 index 0000000..67a9f6b --- /dev/null +++ b/G09/Molecules/VTZ/N2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/G09/Molecules/VTZ/N2.out b/G09/Molecules/VTZ/N2.out new file mode 100644 index 0000000..20df2bf --- /dev/null +++ b/G09/Molecules/VTZ/N2.out @@ -0,0 +1,2810 @@ + Entering Gaussian System, Link 0=g09 + Input=N2.inp + Output=N2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192895.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192896. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 03:57:10 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 NN + Variables: + NN 1.09879 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 14 + AtmWgt= 14.0030740 14.0030740 + NucSpn= 2 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 + NMagM= 0.4037610 0.4037610 + AtZNuc= 7.0000000 7.0000000 + Leave Link 101 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.098792 + --------------------------------------------------------------------- + Stoichiometry N2 + Framework group D*H[C*(N.N)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.549396 + 2 7 0 0.000000 0.000000 -0.549396 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039 + Leave Link 202 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 52 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.038207789530 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.038207789530 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.038207789530 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.038207789530 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.038207789530 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.038207789530 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.038207789530 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.038207789530 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.038207789530 + 0.1093000000D+01 0.1000000000D+01 + Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.038207789530 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.038207789530 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.038207789530 + 0.1293000000D+01 0.1000000000D+01 + Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.038207789530 + 0.1787000000D+00 0.1000000000D+01 + Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.038207789530 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.038207789530 + 0.5550000000D+00 0.1000000000D+01 + Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.038207789530 + 0.1725000000D+00 0.1000000000D+01 + Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.038207789530 + 0.1654000000D+01 0.1000000000D+01 + Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.038207789530 + 0.4690000000D+00 0.1000000000D+01 + Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.038207789530 + 0.1093000000D+01 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 8 symmetry adapted cartesian basis functions of B2G symmetry. + There are 8 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 16 symmetry adapted cartesian basis functions of B1U symmetry. + There are 8 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 7 symmetry adapted basis functions of B3U symmetry. + 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.5983588710 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 1.67D-03 NBF= 13 3 7 7 3 13 7 7 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 + Leave Link 302 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -108.960721134762 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PHIU) + (PHIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (PIG) + (PIG) (DLTU) (DLTU) (SGU) (DLTU) (DLTU) (PIU) + (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Wed Mar 27 03:57:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3680155. + IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773 + LenX= 33078773 LenY= 33073432 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -108.946881208649 + DIIS: error= 4.66D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -108.946881208649 IErMin= 1 ErrMin= 4.66D-02 + ErrMax= 4.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 1.47D-01 + IDIUse=3 WtCom= 5.34D-01 WtEn= 4.66D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.787 Goal= None Shift= 0.000 + GapD= 0.787 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.15D-03 MaxDP=2.65D-02 OVMax= 4.47D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -108.982001436456 Delta-E= -0.035120227807 Rises=F Damp=F + DIIS: error= 6.55D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -108.982001436456 IErMin= 2 ErrMin= 6.55D-03 + ErrMax= 6.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-03 BMatP= 1.47D-01 + IDIUse=3 WtCom= 9.35D-01 WtEn= 6.55D-02 + Coeff-Com: -0.426D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.398D-01 0.104D+01 + Gap= 0.776 Goal= None Shift= 0.000 + RMSDP=5.62D-04 MaxDP=1.22D-02 DE=-3.51D-02 OVMax= 1.24D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -108.983156735459 Delta-E= -0.001155299003 Rises=F Damp=F + DIIS: error= 1.94D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -108.983156735459 IErMin= 3 ErrMin= 1.94D-03 + ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.93D-03 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 + Coeff-Com: -0.155D-01 0.164D+00 0.852D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.152D-01 0.161D+00 0.855D+00 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=8.10D-05 MaxDP=6.77D-04 DE=-1.16D-03 OVMax= 2.94D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -108.983247718568 Delta-E= -0.000090983109 Rises=F Damp=F + DIIS: error= 4.54D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -108.983247718568 IErMin= 4 ErrMin= 4.54D-04 + ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 1.10D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03 + Coeff-Com: 0.453D-02-0.683D-01-0.206D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.451D-02-0.679D-01-0.205D+00 0.127D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=4.22D-05 MaxDP=5.27D-04 DE=-9.10D-05 OVMax= 9.96D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -108.983253653995 Delta-E= -0.000005935427 Rises=F Damp=F + DIIS: error= 6.02D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -108.983253653995 IErMin= 5 ErrMin= 6.02D-05 + ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 4.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.853D-04-0.444D-03 0.152D-02-0.656D-01 0.106D+01 + Coeff: 0.853D-04-0.444D-03 0.152D-02-0.656D-01 0.106D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=4.30D-06 MaxDP=6.91D-05 DE=-5.94D-06 OVMax= 9.99D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -108.983253706782 Delta-E= -0.000000052788 Rises=F Damp=F + DIIS: error= 8.91D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -108.983253706782 IErMin= 6 ErrMin= 8.91D-06 + ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 3.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.572D-04 0.964D-03 0.319D-02-0.135D-01-0.151D+00 0.116D+01 + Coeff: -0.572D-04 0.964D-03 0.319D-02-0.135D-01-0.151D+00 0.116D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=8.74D-07 MaxDP=1.61D-05 DE=-5.28D-08 OVMax= 1.83D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -108.983253708174 Delta-E= -0.000000001392 Rises=F Damp=F + DIIS: error= 8.58D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -108.983253708174 IErMin= 7 ErrMin= 8.58D-07 + ErrMax= 8.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.974D-05-0.192D-03-0.811D-03 0.447D-02 0.136D-01-0.234D+00 + Coeff-Com: 0.122D+01 + Coeff: 0.974D-05-0.192D-03-0.811D-03 0.447D-02 0.136D-01-0.234D+00 + Coeff: 0.122D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=1.25D-07 MaxDP=2.12D-06 DE=-1.39D-09 OVMax= 2.38D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -108.983253708196 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 1.20D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -108.983253708196 IErMin= 8 ErrMin= 1.20D-07 + ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-13 BMatP= 1.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-05 0.280D-04 0.138D-03-0.809D-03-0.947D-03 0.364D-01 + Coeff-Com: -0.276D+00 0.124D+01 + Coeff: -0.126D-05 0.280D-04 0.138D-03-0.809D-03-0.947D-03 0.364D-01 + Coeff: -0.276D+00 0.124D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=2.31D-08 MaxDP=4.31D-07 DE=-2.20D-11 OVMax= 3.09D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -108.983253708196 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.57D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -108.983253708196 IErMin= 9 ErrMin= 6.57D-09 + ErrMax= 6.57D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-15 BMatP= 1.76D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.174D-06-0.372D-05-0.165D-04 0.106D-03-0.976D-05-0.400D-02 + Coeff-Com: 0.361D-01-0.222D+00 0.119D+01 + Coeff: 0.174D-06-0.372D-05-0.165D-04 0.106D-03-0.976D-05-0.400D-02 + Coeff: 0.361D-01-0.222D+00 0.119D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=1.60D-09 MaxDP=2.92D-08 DE=-2.27D-13 OVMax= 1.66D-08 + + SCF Done: E(ROHF) = -108.983253708 A.U. after 9 cycles + NFock= 9 Conv=0.16D-08 -V/T= 2.0020 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.087615885296D+02 PE=-3.029998244106D+02 EE= 6.165662330188D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 03:57:11 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.04D-04 + Largest core mixing into a valence orbital is 4.68D-05 + Largest valence mixing into a core orbital is 2.04D-04 + Largest core mixing into a valence orbital is 4.68D-05 + Range of M.O.s used for correlation: 3 60 + NBasis= 60 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53 + Singles contribution to E2= -0.6257944275D-17 + Leave Link 801 at Wed Mar 27 03:57:12 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33264902 + LASXX= 58091 LTotXX= 58091 LenRXX= 120489 + LTotAB= 62398 MaxLAS= 414120 LenRXY= 0 + NonZer= 178580 LenScr= 720896 LnRSAI= 414120 + LnScr1= 1179648 LExtra= 0 Total= 2435153 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33264902 + LASXX= 58091 LTotXX= 58091 LenRXX= 110009 + LTotAB= 51918 MaxLAS= 414120 LenRXY= 0 + NonZer= 168100 LenScr= 720896 LnRSAI= 414120 + LnScr1= 1179648 LExtra= 0 Total= 2424673 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1564072617D-01 E2= -0.4793714908D-01 + alpha-beta T2 = 0.8702686777D-01 E2= -0.2781060562D+00 + beta-beta T2 = 0.1564072617D-01 E2= -0.4793714908D-01 + ANorm= 0.1057500979D+01 + E2 = -0.3739803543D+00 EUMP2 = -0.10935723406254D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10898325371D+03 E(PMP2)= -0.10935723406D+03 + Leave Link 804 at Wed Mar 27 03:57:12 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3623783. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.17432103D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.9109002D-02 conv= 1.00D-05. + RLE energy= -0.3646240967 + E3= 0.78531289D-02 EROMP3= -0.10934938093D+03 + E4(SDQ)= -0.82770599D-02 ROMP4(SDQ)= -0.10935765799D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.36438402 E(Corr)= -109.34763772 + NORM(A)= 0.10539480D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.8878002D-01 conv= 1.00D-05. + RLE energy= -0.3628745071 + DE(Corr)= -0.35654424 E(CORR)= -109.33979795 Delta= 7.84D-03 + NORM(A)= 0.10531658D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.0472027D-01 conv= 1.00D-05. + RLE energy= -0.3685431333 + DE(Corr)= -0.35980765 E(CORR)= -109.34306136 Delta=-3.26D-03 + NORM(A)= 0.10559779D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4719985D-01 conv= 1.00D-05. + RLE energy= -0.3718623398 + DE(Corr)= -0.36596640 E(CORR)= -109.34922011 Delta=-6.16D-03 + NORM(A)= 0.10599583D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1815284D-02 conv= 1.00D-05. + RLE energy= -0.3721508577 + DE(Corr)= -0.37224204 E(CORR)= -109.35549575 Delta=-6.28D-03 + NORM(A)= 0.10601880D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.8932666D-03 conv= 1.00D-05. + RLE energy= -0.3720781067 + DE(Corr)= -0.37202697 E(CORR)= -109.35528068 Delta= 2.15D-04 + NORM(A)= 0.10602096D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.3268657D-04 conv= 1.00D-05. + RLE energy= -0.3720938621 + DE(Corr)= -0.37209693 E(CORR)= -109.35535064 Delta=-7.00D-05 + NORM(A)= 0.10602165D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4083404D-04 conv= 1.00D-05. + RLE energy= -0.3720953426 + DE(Corr)= -0.37209506 E(CORR)= -109.35534877 Delta= 1.87D-06 + NORM(A)= 0.10602169D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.0244607D-05 conv= 1.00D-05. + RLE energy= -0.3720948675 + DE(Corr)= -0.37209505 E(CORR)= -109.35534875 Delta= 1.31D-08 + NORM(A)= 0.10602168D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.4842958D-06 conv= 1.00D-05. + RLE energy= -0.3720952801 + DE(Corr)= -0.37209518 E(CORR)= -109.35534889 Delta=-1.38D-07 + NORM(A)= 0.10602171D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8025495D-06 conv= 1.00D-05. + RLE energy= -0.3720951777 + DE(Corr)= -0.37209518 E(CORR)= -109.35534889 Delta= 3.71D-09 + NORM(A)= 0.10602171D+01 + CI/CC converged in 11 iterations to DelEn= 3.71D-09 Conv= 1.00D-07 ErrA1= 1.80D-06 Conv= 1.00D-05 + Largest amplitude= 9.46D-02 + Time for triples= 102.28 seconds. + T4(CCSD)= -0.19370062D-01 + T5(CCSD)= 0.84730977D-03 + CCSD(T)= -0.10937387164D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 04:06:52 2019, MaxMem= 33554432 cpu: 108.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (PIG) (PIG) (SGU) (DLTG) (DLTG) (PHIU) (PHIU) + (PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG) + (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTU) (DLTU) + (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -15.68203 -15.67852 -1.46882 -0.77779 -0.63224 + Alpha occ. eigenvalues -- -0.61155 -0.61155 + Alpha virt. eigenvalues -- 0.16139 0.16139 0.42537 0.56199 0.56268 + Alpha virt. eigenvalues -- 0.56268 0.67239 0.73178 0.73178 0.92481 + Alpha virt. eigenvalues -- 1.04836 1.04836 1.08883 1.34225 1.34225 + Alpha virt. eigenvalues -- 1.51249 1.51249 1.93241 1.94112 1.94112 + Alpha virt. eigenvalues -- 2.24693 3.16589 3.16589 3.30301 3.50851 + Alpha virt. eigenvalues -- 3.50851 3.75734 3.82836 3.82836 3.95874 + Alpha virt. eigenvalues -- 3.95874 3.98666 3.98666 4.39126 4.44672 + Alpha virt. eigenvalues -- 4.44672 4.77199 4.77199 4.88488 4.88488 + Alpha virt. eigenvalues -- 4.90738 4.90738 5.02328 5.30732 5.30732 + Alpha virt. eigenvalues -- 5.41875 5.41875 5.56140 6.17912 6.85576 + Alpha virt. eigenvalues -- 6.85576 7.01132 16.68180 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -15.68203 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48 8D-2 0.00000 0.00000 0.00000 + 49 9D 0 0.00000 0.00000 0.00000 0.00135 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00295 + 51 9D-1 0.00079 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 9D-1 0.00295 + 52 9D+2 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00017 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00013 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 10F-1 0.00013 + 57 10F+2 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.96485 0.98242 0.98242 0.00000 + 2 2S 0.98139 0.49069 0.49069 0.00000 + 3 3S 0.22774 0.11387 0.11387 0.00000 + 4 4S 0.58699 0.29349 0.29349 0.00000 + 5 5PX 0.24093 0.12047 0.12047 0.00000 + 6 5PY 0.24093 0.12047 0.12047 0.00000 + 7 5PZ 0.42635 0.21317 0.21317 0.00000 + 8 6PX 0.47138 0.23569 0.23569 0.00000 + 9 6PY 0.47138 0.23569 0.23569 0.00000 + 10 6PZ 0.63638 0.31819 0.31819 0.00000 + 11 7PX 0.25413 0.12706 0.12706 0.00000 + 12 7PY 0.25413 0.12706 0.12706 0.00000 + 13 7PZ 0.15526 0.07763 0.07763 0.00000 + 14 8D 0 0.00892 0.00446 0.00446 0.00000 + 15 8D+1 0.00506 0.00253 0.00253 0.00000 + 16 8D-1 0.00506 0.00253 0.00253 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01037 0.00518 0.00518 0.00000 + 20 9D+1 0.02605 0.01302 0.01302 0.00000 + 21 9D-1 0.02605 0.01302 0.01302 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00176 0.00088 0.00088 0.00000 + 25 10F+1 0.00245 0.00123 0.00123 0.00000 + 26 10F-1 0.00245 0.00123 0.00123 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 N 1S 1.96485 0.98242 0.98242 0.00000 + 32 2S 0.98139 0.49069 0.49069 0.00000 + 33 3S 0.22774 0.11387 0.11387 0.00000 + 34 4S 0.58699 0.29349 0.29349 0.00000 + 35 5PX 0.24093 0.12047 0.12047 0.00000 + 36 5PY 0.24093 0.12047 0.12047 0.00000 + 37 5PZ 0.42635 0.21317 0.21317 0.00000 + 38 6PX 0.47138 0.23569 0.23569 0.00000 + 39 6PY 0.47138 0.23569 0.23569 0.00000 + 40 6PZ 0.63638 0.31819 0.31819 0.00000 + 41 7PX 0.25413 0.12706 0.12706 0.00000 + 42 7PY 0.25413 0.12706 0.12706 0.00000 + 43 7PZ 0.15526 0.07763 0.07763 0.00000 + 44 8D 0 0.00892 0.00446 0.00446 0.00000 + 45 8D+1 0.00506 0.00253 0.00253 0.00000 + 46 8D-1 0.00506 0.00253 0.00253 0.00000 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.01037 0.00518 0.00518 0.00000 + 50 9D+1 0.02605 0.01302 0.01302 0.00000 + 51 9D-1 0.02605 0.01302 0.01302 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00176 0.00088 0.00088 0.00000 + 55 10F+1 0.00245 0.00123 0.00123 0.00000 + 56 10F-1 0.00245 0.00123 0.00123 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.219137 0.780863 + 2 N 0.780863 6.219137 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 39.0353 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.2801 YY= -10.2801 ZZ= -11.6467 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4555 YY= 0.4555 ZZ= -0.9111 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.6293 YYYY= -8.6293 ZZZZ= -31.1664 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.8764 XXZZ= -6.1610 YYZZ= -6.1610 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.359835887100D+01 E-N=-3.029998244524D+02 KE= 1.087615885296D+02 + Symmetry AG KE= 5.340445425916D+01 + Symmetry B1G KE= 4.639001668861D-34 + Symmetry B2G KE=-3.009245287275D-20 + Symmetry B3G KE=-1.938604251401D-20 + Symmetry AU KE= 3.392685243425D-33 + Symmetry B1U KE= 4.887504547808D+01 + Symmetry B2U KE= 3.241044396158D+00 + Symmetry B3U KE= 3.241044396158D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -15.682031 22.112688 + 2 (SGU)--O -15.678515 22.141920 + 3 (SGG)--O -1.468816 2.554145 + 4 (SGU)--O -0.777795 2.295603 + 5 (SGG)--O -0.632242 2.035394 + 6 (PIU)--O -0.611548 1.620522 + 7 (PIU)--O -0.611548 1.620522 + 8 (PIG)--V 0.161390 1.661864 + 9 (PIG)--V 0.161390 1.661864 + 10 (SGU)--V 0.425368 0.886038 + 11 (SGG)--V 0.561991 0.998836 + 12 (PIU)--V 0.562682 1.246771 + 13 (PIU)--V 0.562682 1.246771 + 14 (SGG)--V 0.672395 1.800706 + 15 (PIG)--V 0.731779 1.866969 + 16 (PIG)--V 0.731779 1.866969 + 17 (SGU)--V 0.924805 2.069646 + 18 (DLTG)--V 1.048359 1.507595 + 19 (DLTG)--V 1.048359 1.507595 + 20 (SGU)--V 1.088825 3.269980 + 21 (PIU)--V 1.342245 1.955485 + 22 (PIU)--V 1.342245 1.955485 + 23 (DLTU)--V 1.512495 1.886570 + 24 (DLTU)--V 1.512495 1.886570 + 25 (SGG)--V 1.932413 2.678831 + 26 (PIG)--V 1.941121 2.560352 + 27 (PIG)--V 1.941121 2.560352 + 28 (SGU)--V 2.246929 4.839440 + 29 (PIU)--V 3.165894 7.206601 + 30 (PIU)--V 3.165894 7.206601 + 31 (SGG)--V 3.303014 5.681838 + 32 (PIG)--V 3.508509 7.232716 + 33 (PIG)--V 3.508509 7.232716 + 34 (SGU)--V 3.757336 8.207071 + 35 (DLTG)--V 3.828358 4.686322 + 36 (DLTG)--V 3.828358 4.686322 + 37 (PHIU)--V 3.958738 4.695547 + 38 (PHIU)--V 3.958738 4.695547 + 39 (PIU)--V 3.986661 5.624660 + 40 (PIU)--V 3.986661 5.624660 + 41 (SGG)--V 4.391263 7.504382 + 42 (PHIG)--V 4.446717 5.188139 + 43 (PHIG)--V 4.446717 5.188139 + 44 (DLTG)--V 4.771992 6.581371 + 45 (DLTG)--V 4.771992 6.581371 + 46 (PIG)--V 4.884882 6.401402 + 47 (PIG)--V 4.884882 6.401402 + 48 (DLTU)--V 4.907377 6.760897 + 49 (DLTU)--V 4.907377 6.760897 + 50 (SGU)--V 5.023275 6.192324 + 51 (DLTU)--V 5.307322 6.128299 + 52 (DLTU)--V 5.307322 6.128299 + 53 (PIU)--V 5.418753 6.751898 + 54 (PIU)--V 5.418753 6.751898 + 55 (SGG)--V 5.561396 13.001353 + 56 (SGU)--V 6.179120 10.428350 + 57 (PIG)--V 6.855758 8.431610 + 58 (PIG)--V 6.855758 8.431610 + 59 (SGG)--V 7.011319 15.076792 + 60 (SGU)--V 16.681798 38.586384 + Total kinetic energy from orbitals= 1.087615885296D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 04:06:52 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\N2\LOOS\27-Mar-2019\0\\#p + ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\Version= + ES64L-G09RevD.01\State=1-SGG\HF=-108.9832537\MP2=-109.3572341\MP3=-109 + .3493809\PUHF=-108.9832537\PMP2-0=-109.3572341\MP4SDQ=-109.357658\CCSD + =-109.3553489\CCSD(T)=-109.3738716\RMSD=1.603e-09\PG=D*H [C*(N1.N1)]\\ + @ + + + MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. + + -- BAKER'S LAW + Job cpu time: 0 days 0 hours 1 minutes 50.9 seconds. + File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 04:06:52 2019. diff --git a/G09/Molecules/VTZ/N2.xyz b/G09/Molecules/VTZ/N2.xyz new file mode 100644 index 0000000..f51758e --- /dev/null +++ b/G09/Molecules/VTZ/N2.xyz @@ -0,0 +1,5 @@ +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/G09/Molecules/VTZ/N2H4.inp b/G09/Molecules/VTZ/N2H4.inp new file mode 100644 index 0000000..b1e8e8d --- /dev/null +++ b/G09/Molecules/VTZ/N2H4.inp @@ -0,0 +1,19 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/G09/Molecules/VTZ/N2H4.out b/G09/Molecules/VTZ/N2H4.out new file mode 100644 index 0000000..dc0ac2f --- /dev/null +++ b/G09/Molecules/VTZ/N2H4.out @@ -0,0 +1,8262 @@ + Entering Gaussian System, Link 0=g09 + Input=N2H4.inp + Output=N2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192965.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192966. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 04:06:52 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 AA + H 1 AH4 2 H4AA + H 1 AH5 2 H5AA 3 H4AH5 1 + H 2 AH4 1 H4AA 3 H4AAH7 0 + H 2 AH5 1 H5AA 5 H4AH5 1 + Variables: + AA 1.43688 + AH4 1.01893 + AH5 1.01495 + H4AA 111.61362 + H5AA 106.79854 + H4AH5 106.6473 + H4AAH7 27.66512 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 14 14 1 1 1 1 + AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.436877 + 3 1 0 0.947289 0.000000 -0.375319 + 4 1 0 -0.428970 0.871819 -0.293328 + 5 1 0 0.838991 0.439829 1.812196 + 6 1 0 0.024859 -0.971321 1.730205 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.436877 0.000000 + 3 H 1.018931 2.044849 0.000000 + 4 H 1.014950 1.984362 1.631220 0.000000 + 5 H 2.044849 1.018931 2.233920 2.495510 0.000000 + 6 H 1.984362 1.014950 2.495510 2.774493 1.631220 + 6 + 6 H 0.000000 + Stoichiometry H4N2 + Framework group C2[X(H4N2)] + Deg. of freedom 7 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.718439 -0.079081 + 2 7 0 0.000000 -0.718439 -0.079081 + 3 1 0 0.226483 1.093757 0.840735 + 4 1 0 -0.949095 1.011767 -0.287171 + 5 1 0 -0.226483 -1.093757 0.840735 + 6 1 0 0.949095 -1.011767 -0.287171 + --------------------------------------------------------------------- + Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954 + Leave Link 202 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 84 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.357652065013 -0.149440791602 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.357652065013 -0.149440791602 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.357652065013 -0.149440791602 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.357652065013 -0.149440791602 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.357652065013 -0.149440791602 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.357652065013 -0.149440791602 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 1.357652065013 -0.149440791602 + 0.1093000000D+01 0.1000000000D+01 + Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 -1.357652065013 -0.149440791602 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N2 Shell 12 S 6 bf 32 - 32 0.000000000000 -1.357652065013 -0.149440791602 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N2 Shell 13 S 1 bf 33 - 33 0.000000000000 -1.357652065013 -0.149440791602 + 0.1293000000D+01 0.1000000000D+01 + Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 -1.357652065013 -0.149440791602 + 0.1787000000D+00 0.1000000000D+01 + Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 -1.357652065013 -0.149440791602 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 -1.357652065013 -0.149440791602 + 0.5550000000D+00 0.1000000000D+01 + Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 -1.357652065013 -0.149440791602 + 0.1725000000D+00 0.1000000000D+01 + Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 -1.357652065013 -0.149440791602 + 0.1654000000D+01 0.1000000000D+01 + Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 -1.357652065013 -0.149440791602 + 0.4690000000D+00 0.1000000000D+01 + Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 -1.357652065013 -0.149440791602 + 0.1093000000D+01 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 61 - 61 0.427990445146 2.066901491959 1.588759742658 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 22 S 1 bf 62 - 62 0.427990445146 2.066901491959 1.588759742658 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 63 - 63 0.427990445146 2.066901491959 1.588759742658 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 64 - 66 0.427990445146 2.066901491959 1.588759742658 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 67 - 69 0.427990445146 2.066901491959 1.588759742658 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 26 D 1 bf 70 - 74 0.427990445146 2.066901491959 1.588759742658 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 27 S 3 bf 75 - 75 -1.793529597451 1.911962076662 -0.542674201445 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 28 S 1 bf 76 - 76 -1.793529597451 1.911962076662 -0.542674201445 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 29 S 1 bf 77 - 77 -1.793529597451 1.911962076662 -0.542674201445 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 78 - 80 -1.793529597451 1.911962076662 -0.542674201445 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 31 P 1 bf 81 - 83 -1.793529597451 1.911962076662 -0.542674201445 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 32 D 1 bf 84 - 88 -1.793529597451 1.911962076662 -0.542674201445 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 33 S 3 bf 89 - 89 -0.427990445146 -2.066901491959 1.588759742658 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 34 S 1 bf 90 - 90 -0.427990445146 -2.066901491959 1.588759742658 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 35 S 1 bf 91 - 91 -0.427990445146 -2.066901491959 1.588759742658 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 36 P 1 bf 92 - 94 -0.427990445146 -2.066901491959 1.588759742658 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 37 P 1 bf 95 - 97 -0.427990445146 -2.066901491959 1.588759742658 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 38 D 1 bf 98 - 102 -0.427990445146 -2.066901491959 1.588759742658 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 39 S 3 bf 103 - 103 1.793529597451 -1.911962076662 -0.542674201445 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 40 S 1 bf 104 - 104 1.793529597451 -1.911962076662 -0.542674201445 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 41 S 1 bf 105 - 105 1.793529597451 -1.911962076662 -0.542674201445 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 42 P 1 bf 106 - 108 1.793529597451 -1.911962076662 -0.542674201445 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 43 P 1 bf 109 - 111 1.793529597451 -1.911962076662 -0.542674201445 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 44 D 1 bf 112 - 116 1.793529597451 -1.911962076662 -0.542674201445 + 0.1057000000D+01 0.1000000000D+01 + There are 65 symmetry adapted cartesian basis functions of A symmetry. + There are 65 symmetry adapted cartesian basis functions of B symmetry. + There are 58 symmetry adapted basis functions of A symmetry. + There are 58 symmetry adapted basis functions of B symmetry. + 116 basis functions, 172 primitive gaussians, 130 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 41.4730057452 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 116 RedAO= T EigKep= 8.04D-04 NBF= 58 58 + NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 58 58 + Leave Link 302 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -111.401295636951 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) + (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) + (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) + (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) + (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) + (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) + (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + IVT= 71146 IEndB= 71146 NGot= 33554432 MDV= 33516957 + LenX= 33516957 LenY= 33499616 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + E= -111.109551445323 + DIIS: error= 5.01D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -111.109551445323 IErMin= 1 ErrMin= 5.01D-02 + ErrMax= 5.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-01 BMatP= 2.51D-01 + IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.480 Goal= None Shift= 0.000 + GapD= 0.480 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.60D-03 MaxDP=3.97D-02 OVMax= 9.85D-02 + + Cycle 2 Pass 0 IDiag 1: + RMSU= 2.59D-03 CP: 9.89D-01 + E= -111.198059509899 Delta-E= -0.088508064576 Rises=F Damp=F + DIIS: error= 2.38D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -111.198059509899 IErMin= 2 ErrMin= 2.38D-02 + ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-02 BMatP= 2.51D-01 + IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01 + Coeff-Com: 0.203D+00 0.797D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.154D+00 0.846D+00 + Gap= 0.577 Goal= None Shift= 0.000 + RMSDP=1.21D-03 MaxDP=2.14D-02 DE=-8.85D-02 OVMax= 4.82D-02 + + Cycle 3 Pass 0 IDiag 1: + RMSU= 5.71D-04 CP: 1.00D+00 5.97D-01 + E= -111.220937237638 Delta-E= -0.022877727739 Rises=F Damp=F + DIIS: error= 6.67D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -111.220937237638 IErMin= 3 ErrMin= 6.67D-03 + ErrMax= 6.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-03 BMatP= 3.39D-02 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.67D-02 + Coeff-Com: -0.252D-01 0.210D+00 0.815D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.235D-01 0.196D+00 0.827D+00 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=2.45D-04 MaxDP=3.53D-03 DE=-2.29D-02 OVMax= 1.28D-02 + + Cycle 4 Pass 0 IDiag 1: + RMSU= 1.04D-04 CP: 1.00D+00 6.76D-01 8.59D-01 + E= -111.223571575496 Delta-E= -0.002634337858 Rises=F Damp=F + DIIS: error= 7.44D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -111.223571575496 IErMin= 4 ErrMin= 7.44D-04 + ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 3.35D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03 + Coeff-Com: -0.833D-03-0.237D-01-0.231D-01 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.827D-03-0.235D-01-0.229D-01 0.105D+01 + Gap= 0.549 Goal= None Shift= 0.000 + RMSDP=6.21D-05 MaxDP=8.88D-04 DE=-2.63D-03 OVMax= 1.67D-03 + + Cycle 5 Pass 0 IDiag 1: + RMSU= 2.46D-05 CP: 1.00D+00 6.63D-01 8.95D-01 1.38D+00 + E= -111.223605384994 Delta-E= -0.000033809498 Rises=F Damp=F + DIIS: error= 1.54D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -111.223605384994 IErMin= 5 ErrMin= 1.54D-04 + ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 2.20D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 + Coeff-Com: 0.177D-02-0.110D-01-0.521D-01-0.200D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.177D-02-0.110D-01-0.520D-01-0.200D+00 0.126D+01 + Gap= 0.549 Goal= None Shift= 0.000 + RMSDP=3.18D-05 MaxDP=5.13D-04 DE=-3.38D-05 OVMax= 8.41D-04 + + Cycle 6 Pass 0 IDiag 1: + RMSU= 5.89D-06 CP: 1.00D+00 6.57D-01 9.05D-01 1.60D+00 1.50D+00 + E= -111.223609224247 Delta-E= -0.000003839253 Rises=F Damp=F + DIIS: error= 2.10D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -111.223609224247 IErMin= 6 ErrMin= 2.10D-05 + ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 1.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-03 0.269D-02 0.120D-01 0.167D-01-0.283D+00 0.125D+01 + Coeff: -0.322D-03 0.269D-02 0.120D-01 0.167D-01-0.283D+00 0.125D+01 + Gap= 0.549 Goal= None Shift= 0.000 + RMSDP=6.73D-06 MaxDP=1.14D-04 DE=-3.84D-06 OVMax= 1.71D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -111.223609221311 Delta-E= 0.000000002936 Rises=F Damp=F + DIIS: error= 4.17D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -111.223609221311 IErMin= 1 ErrMin= 4.17D-06 + ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.549 Goal= None Shift= 0.000 + RMSDP=6.73D-06 MaxDP=1.14D-04 DE= 2.94D-09 OVMax= 2.65D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 8.15D-07 CP: 1.00D+00 + E= -111.223609224327 Delta-E= -0.000000003015 Rises=F Damp=F + DIIS: error= 1.69D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -111.223609224327 IErMin= 2 ErrMin= 1.69D-06 + ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D+00 0.119D+01 + Coeff: -0.185D+00 0.119D+01 + Gap= 0.549 Goal= None Shift= 0.000 + RMSDP=4.04D-07 MaxDP=6.43D-06 DE=-3.02D-09 OVMax= 1.50D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.23D-08 CP: 1.00D+00 1.48D+00 + E= -111.223609224970 Delta-E= -0.000000000643 Rises=F Damp=F + DIIS: error= 7.13D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -111.223609224970 IErMin= 3 ErrMin= 7.13D-07 + ErrMax= 7.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 2.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D+00 0.171D+00 0.100D+01 + Coeff: -0.175D+00 0.171D+00 0.100D+01 + Gap= 0.549 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=2.56D-06 DE=-6.43D-10 OVMax= 7.17D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.21D-08 CP: 1.00D+00 1.68D+00 1.08D+00 + E= -111.223609225075 Delta-E= -0.000000000105 Rises=F Damp=F + DIIS: error= 2.66D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -111.223609225075 IErMin= 4 ErrMin= 2.66D-07 + ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 3.78D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D-01-0.113D+00 0.442D-01 0.105D+01 + Coeff: 0.193D-01-0.113D+00 0.442D-01 0.105D+01 + Gap= 0.549 Goal= None Shift= 0.000 + RMSDP=3.50D-08 MaxDP=5.69D-07 DE=-1.05D-10 OVMax= 1.83D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 7.16D-09 CP: 1.00D+00 1.72D+00 1.22D+00 1.32D+00 + E= -111.223609225083 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 4.48D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -111.223609225083 IErMin= 5 ErrMin= 4.48D-08 + ErrMax= 4.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 2.72D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-01-0.394D-02-0.878D-01-0.176D+00 0.125D+01 + Coeff: 0.138D-01-0.394D-02-0.878D-01-0.176D+00 0.125D+01 + Gap= 0.549 Goal= None Shift= 0.000 + RMSDP=8.85D-09 MaxDP=1.45D-07 DE=-8.07D-12 OVMax= 6.02D-07 + + SCF Done: E(ROHF) = -111.223609225 A.U. after 11 cycles + NFock= 11 Conv=0.88D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.110397257508D+02 PE=-3.441504115302D+02 EE= 8.041407080911D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 04:07:01 2019, MaxMem= 33554432 cpu: 7.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.83D-04 + Largest core mixing into a valence orbital is 3.22D-05 + Largest valence mixing into a core orbital is 1.83D-04 + Largest core mixing into a valence orbital is 3.22D-05 + Range of M.O.s used for correlation: 3 116 + NBasis= 116 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 114 NOA= 7 NOB= 7 NVA= 107 NVB= 107 + Singles contribution to E2= -0.1193475001D-13 + Leave Link 801 at Wed Mar 27 04:07:03 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33006996 + LASXX= 2471931 LTotXX= 2471931 LenRXX= 5018634 + LTotAB= 2546703 MaxLAS= 3624516 LenRXY= 0 + NonZer= 7490565 LenScr= 11796480 LnRSAI= 3624516 + LnScr1= 5898240 LExtra= 0 Total= 26337870 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33006996 + LASXX= 2471931 LTotXX= 2471931 LenRXX= 4716765 + LTotAB= 2244834 MaxLAS= 3624516 LenRXY= 0 + NonZer= 7188696 LenScr= 11206656 LnRSAI= 3624516 + LnScr1= 5898240 LExtra= 0 Total= 25446177 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1484468848D-01 E2= -0.5134199877D-01 + alpha-beta T2 = 0.9119211367D-01 E2= -0.3376906688D+00 + beta-beta T2 = 0.1484468848D-01 E2= -0.5134199877D-01 + ANorm= 0.1058716908D+01 + E2 = -0.4403746664D+00 EUMP2 = -0.11166398389145D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11122360923D+03 E(PMP2)= -0.11166398389D+03 + Leave Link 804 at Wed Mar 27 04:07:09 2019, MaxMem= 33554432 cpu: 5.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Would need an additional 1011954 words for in-memory AO integral storage. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T ISym2E=-1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + MP4(R+Q)= 0.25189800D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.7413456D-02 conv= 1.00D-05. + RLE energy= -0.4314629815 + E3= -0.16094048D-01 EROMP3= -0.11168007794D+03 + E4(SDQ)= -0.24199097D-02 ROMP4(SDQ)= -0.11168249785D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.43127891 E(Corr)= -111.65488814 + NORM(A)= 0.10559729D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.3994487D-01 conv= 1.00D-05. + RLE energy= -0.4345002929 + DE(Corr)= -0.44703528 E(CORR)= -111.67064451 Delta=-1.58D-02 + NORM(A)= 0.10567788D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 3.7179769D-01 conv= 1.00D-05. + RLE energy= -0.4478666774 + DE(Corr)= -0.44884652 E(CORR)= -111.67245575 Delta=-1.81D-03 + NORM(A)= 0.10614356D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.8226672D-01 conv= 1.00D-05. + RLE energy= -0.4594171790 + DE(Corr)= -0.45376974 E(CORR)= -111.67737896 Delta=-4.92D-03 + NORM(A)= 0.10669658D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.7559003D-02 conv= 1.00D-05. + RLE energy= -0.4587492510 + DE(Corr)= -0.45892456 E(CORR)= -111.68253378 Delta=-5.15D-03 + NORM(A)= 0.10666900D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.0610666D-03 conv= 1.00D-05. + RLE energy= -0.4585348475 + DE(Corr)= -0.45861327 E(CORR)= -111.68222249 Delta= 3.11D-04 + NORM(A)= 0.10665972D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 9.0643251D-04 conv= 1.00D-05. + RLE energy= -0.4585286684 + DE(Corr)= -0.45853070 E(CORR)= -111.68213993 Delta= 8.26D-05 + NORM(A)= 0.10665989D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.2234908D-04 conv= 1.00D-05. + RLE energy= -0.4585316160 + DE(Corr)= -0.45853271 E(CORR)= -111.68214193 Delta=-2.00D-06 + NORM(A)= 0.10665996D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.5391029D-04 conv= 1.00D-05. + RLE energy= -0.4585316071 + DE(Corr)= -0.45853052 E(CORR)= -111.68213974 Delta= 2.19D-06 + NORM(A)= 0.10666009D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 6.0485705D-05 conv= 1.00D-05. + RLE energy= -0.4585313472 + DE(Corr)= -0.45853125 E(CORR)= -111.68214048 Delta=-7.35D-07 + NORM(A)= 0.10666009D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.4823682D-05 conv= 1.00D-05. + RLE energy= -0.4585311347 + DE(Corr)= -0.45853113 E(CORR)= -111.68214035 Delta= 1.23D-07 + NORM(A)= 0.10666008D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.5600623D-06 conv= 1.00D-05. + RLE energy= -0.4585311080 + DE(Corr)= -0.45853112 E(CORR)= -111.68214034 Delta= 1.24D-08 + NORM(A)= 0.10666008D+01 + CI/CC converged in 12 iterations to DelEn= 1.24D-08 Conv= 1.00D-07 ErrA1= 4.56D-06 Conv= 1.00D-05 + Largest amplitude= 3.42D-02 + Time for triples= 171.21 seconds. + T4(CCSD)= -0.16843904D-01 + T5(CCSD)= 0.35948042D-03 + CCSD(T)= -0.11169862476D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 04:17:48 2019, MaxMem= 33554432 cpu: 249.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) + Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) + (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) + (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) + (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) + (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -15.56584 -15.56539 -1.24992 -1.00572 -0.67010 + Alpha occ. eigenvalues -- -0.66205 -0.59906 -0.41324 -0.40996 + Alpha virt. eigenvalues -- 0.13948 0.16979 0.21289 0.21443 0.39954 + Alpha virt. eigenvalues -- 0.49358 0.54238 0.56032 0.58923 0.61464 + Alpha virt. eigenvalues -- 0.62145 0.66190 0.72320 0.72393 0.75285 + Alpha virt. eigenvalues -- 0.77604 0.78106 0.83161 0.91238 1.09974 + Alpha virt. eigenvalues -- 1.15505 1.15512 1.17718 1.30624 1.35238 + Alpha virt. eigenvalues -- 1.40755 1.48547 1.51907 1.52414 1.63550 + Alpha virt. eigenvalues -- 1.64521 1.72135 1.78038 1.82736 1.87424 + Alpha virt. eigenvalues -- 1.95209 1.95608 2.12415 2.13175 2.52072 + Alpha virt. eigenvalues -- 2.69214 2.84868 2.96498 3.26137 3.38683 + Alpha virt. eigenvalues -- 3.39109 3.44295 3.46905 3.52032 3.53795 + Alpha virt. eigenvalues -- 3.54600 3.57677 3.62477 3.65526 3.72873 + Alpha virt. eigenvalues -- 3.74604 3.79134 3.84060 3.84532 3.85358 + Alpha virt. eigenvalues -- 3.89393 3.97511 4.04003 4.06954 4.13281 + Alpha virt. eigenvalues -- 4.16350 4.17473 4.21257 4.25853 4.27614 + Alpha virt. eigenvalues -- 4.33018 4.42660 4.49472 4.50065 4.55979 + Alpha virt. eigenvalues -- 4.56417 4.64759 4.66915 4.69760 4.90028 + Alpha virt. eigenvalues -- 4.96486 5.12729 5.19239 5.20155 5.35176 + Alpha virt. eigenvalues -- 5.48184 5.52474 5.59701 5.60562 5.83331 + Alpha virt. eigenvalues -- 5.91150 5.95202 5.99422 5.99462 6.19760 + Alpha virt. eigenvalues -- 6.21075 6.23008 6.24086 6.33365 6.42940 + Alpha virt. eigenvalues -- 6.51062 6.61723 7.05857 7.16757 7.31711 + Alpha virt. eigenvalues -- 12.04337 13.14750 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.56584 -15.56539 -1.24992 -1.00572 -0.67010 + 1 1 N 1S 0.69145 0.69140 -0.13746 -0.12673 0.01129 + 2 2S -0.00522 -0.00601 0.33358 0.30970 -0.03746 + 3 3S 0.02979 0.03005 0.08118 0.07832 -0.00891 + 4 4S 0.00222 0.00171 0.13947 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-0.005839 0.001332 + 4 H 0.398723 -0.044516 -0.056186 0.532497 0.001332 0.005302 + 5 H -0.051937 0.415728 -0.005839 0.001332 0.551514 -0.056186 + 6 H -0.044516 0.398723 0.001332 0.005302 -0.056186 0.532497 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.308237 0.000000 + 2 N -0.308237 0.000000 + 3 H 0.145389 0.000000 + 4 H 0.162848 0.000000 + 5 H 0.145389 0.000000 + 6 H 0.162848 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 82.6198 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.0930 Tot= 2.0930 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.0897 YY= -12.9690 ZZ= -12.8841 + XY= -2.6274 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5579 YY= -0.3215 ZZ= -0.2365 + XY= -2.6274 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 3.0764 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2617 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 3.5044 XYZ= 2.1735 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.2414 YYYY= -61.9219 ZZZZ= -17.4429 XXXY= -1.0888 + XXXZ= 0.0000 YYYX= -1.2687 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.1958 XXZZ= -6.0323 YYZZ= -12.6999 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7880 + N-N= 4.147300574520D+01 E-N=-3.441504109333D+02 KE= 1.110397257508D+02 + Symmetry A KE= 5.704095305343D+01 + Symmetry B KE= 5.399877269740D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.565843 22.119124 + 2 O -15.565393 22.122249 + 3 O -1.249915 1.831079 + 4 O -1.005717 1.858209 + 5 O -0.670098 1.328964 + 6 O -0.662051 1.309696 + 7 O -0.599060 1.549750 + 8 O -0.413237 1.709232 + 9 O -0.409959 1.691560 + 10 V 0.139475 0.490921 + 11 V 0.169788 0.554907 + 12 V 0.212890 0.509366 + 13 V 0.214426 0.485247 + 14 V 0.399542 1.604096 + 15 V 0.493583 0.757002 + 16 V 0.542381 0.909955 + 17 V 0.560321 1.189478 + 18 V 0.589226 0.970370 + 19 V 0.614642 1.818424 + 20 V 0.621445 1.522890 + 21 V 0.661895 1.444980 + 22 V 0.723204 1.501716 + 23 V 0.723932 1.575265 + 24 V 0.752853 1.845436 + 25 V 0.776036 1.279961 + 26 V 0.781058 1.233824 + 27 V 0.831611 1.268829 + 28 V 0.912382 1.535203 + 29 V 1.099744 1.377196 + 30 V 1.155054 1.438943 + 31 V 1.155120 1.376630 + 32 V 1.177176 1.518765 + 33 V 1.306242 1.645005 + 34 V 1.352377 1.745631 + 35 V 1.407547 1.884606 + 36 V 1.485474 2.053821 + 37 V 1.519072 2.058602 + 38 V 1.524136 2.276077 + 39 V 1.635504 2.488568 + 40 V 1.645210 2.383615 + 41 V 1.721353 2.358507 + 42 V 1.780383 2.855796 + 43 V 1.827359 2.501074 + 44 V 1.874244 2.494409 + 45 V 1.952093 2.737869 + 46 V 1.956083 2.894728 + 47 V 2.124150 2.803450 + 48 V 2.131752 2.725876 + 49 V 2.520721 3.916796 + 50 V 2.692142 3.874531 + 51 V 2.848678 3.816107 + 52 V 2.964980 4.168779 + 53 V 3.261369 5.745687 + 54 V 3.386829 4.283730 + 55 V 3.391092 4.841246 + 56 V 3.442947 4.273964 + 57 V 3.469055 4.374847 + 58 V 3.520319 5.266825 + 59 V 3.537948 4.356498 + 60 V 3.546001 4.874499 + 61 V 3.576774 4.652546 + 62 V 3.624769 5.100260 + 63 V 3.655261 4.630404 + 64 V 3.728729 5.432550 + 65 V 3.746044 4.483955 + 66 V 3.791343 4.390887 + 67 V 3.840600 5.867767 + 68 V 3.845318 5.719769 + 69 V 3.853582 4.874200 + 70 V 3.893928 4.735363 + 71 V 3.975113 4.554808 + 72 V 4.040032 4.858754 + 73 V 4.069536 5.020848 + 74 V 4.132805 4.952061 + 75 V 4.163498 4.815942 + 76 V 4.174733 4.780104 + 77 V 4.212566 5.139981 + 78 V 4.258530 5.111748 + 79 V 4.276140 5.027046 + 80 V 4.330182 5.242423 + 81 V 4.426600 5.148512 + 82 V 4.494718 5.245517 + 83 V 4.500648 5.224552 + 84 V 4.559788 5.252251 + 85 V 4.564165 5.828375 + 86 V 4.647586 6.523024 + 87 V 4.669152 6.344093 + 88 V 4.697598 5.625767 + 89 V 4.900282 5.875345 + 90 V 4.964865 6.461713 + 91 V 5.127290 6.528112 + 92 V 5.192389 6.530922 + 93 V 5.201548 6.898073 + 94 V 5.351759 7.346560 + 95 V 5.481840 7.311483 + 96 V 5.524743 7.906079 + 97 V 5.597009 7.159652 + 98 V 5.605622 7.370958 + 99 V 5.833313 7.114230 + 100 V 5.911496 7.217780 + 101 V 5.952017 7.497365 + 102 V 5.994220 7.702908 + 103 V 5.994623 7.186042 + 104 V 6.197596 7.364596 + 105 V 6.210745 7.195758 + 106 V 6.230082 7.292290 + 107 V 6.240859 7.440294 + 108 V 6.333646 7.688552 + 109 V 6.429402 8.085810 + 110 V 6.510625 7.459708 + 111 V 6.617232 7.745092 + 112 V 7.058566 9.259047 + 113 V 7.167573 8.844866 + 114 V 7.317113 8.946366 + 115 V 12.043372 27.824348 + 116 V 13.147501 31.313768 + Total kinetic energy from orbitals= 1.110397257508D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 04:17:48 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H4N2\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\N\N,1,1.43687706\H,1,1. + 01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64730213,1 + \H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1,106.798 + 54321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF=-111.223 + 6092\MP2=-111.6639839\MP3=-111.6800779\PUHF=-111.2236092\PMP2-0=-111.6 + 639839\MP4SDQ=-111.6824978\CCSD=-111.6821403\CCSD(T)=-111.6986248\RMSD + =8.846e-09\PG=C02 [X(H4N2)]\\@ + + + IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, + YOU'LL GET A BAD BOY AND A GOOD PIG. + Job cpu time: 0 days 0 hours 4 minutes 25.3 seconds. + File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 04:17:48 2019. diff --git a/G09/Molecules/VTZ/N2H4.xyz b/G09/Molecules/VTZ/N2H4.xyz new file mode 100644 index 0000000..598292d --- /dev/null +++ b/G09/Molecules/VTZ/N2H4.xyz @@ -0,0 +1,15 @@ +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/G09/Molecules/VTZ/NH.inp b/G09/Molecules/VTZ/NH.inp new file mode 100644 index 0000000..33846cb --- /dev/null +++ b/G09/Molecules/VTZ/NH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/G09/Molecules/VTZ/NH.out b/G09/Molecules/VTZ/NH.out new file mode 100644 index 0000000..1bfcdab --- /dev/null +++ b/G09/Molecules/VTZ/NH.out @@ -0,0 +1,1916 @@ + Entering Gaussian System, Link 0=g09 + Input=NH.inp + Output=NH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193027.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193028. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 04:17:48 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + N + H 1 RNH + Variables: + RNH 1.04473 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 1 + AtmWgt= 14.0030740 1.0078250 + NucSpn= 2 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 2.7928460 + AtZNuc= 7.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 04:17:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.044733 + --------------------------------------------------------------------- + Stoichiometry HN(3) + Framework group C*V[C*(HN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.130592 + 2 1 0 0.000000 0.000000 -0.914141 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012 + Leave Link 202 at Wed Mar 27 04:17:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 34 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.246782359255 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.246782359255 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.246782359255 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.246782359255 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.246782359255 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.246782359255 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.246782359255 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.246782359255 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.246782359255 + 0.1093000000D+01 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.727476514787 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.727476514787 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.727476514787 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.727476514787 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.727476514787 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.727476514787 + 0.1057000000D+01 0.1000000000D+01 + There are 24 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 44 basis functions, 69 primitive gaussians, 50 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 3.5456343097 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 04:17:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 44 RedAO= T EigKep= 7.94D-03 NBF= 20 4 10 10 + NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 + Leave Link 302 at Wed Mar 27 04:17:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 04:17:49 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.8582157502794 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) + (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) + (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 3-SG. + Leave Link 401 at Wed Mar 27 04:17:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2475875. + IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 + LenX= 33266649 LenY= 33263708 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.9578982954832 + DIIS: error= 3.53D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.9578982954832 IErMin= 1 ErrMin= 3.53D-02 + ErrMax= 3.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-02 BMatP= 6.86D-02 + IDIUse=3 WtCom= 6.47D-01 WtEn= 3.53D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.279 Goal= None Shift= 0.000 + GapD= 0.279 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.15D-03 MaxDP=4.59D-02 OVMax= 3.48D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -54.9648537692477 Delta-E= -0.006955473764 Rises=F Damp=T + DIIS: error= 1.90D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.9648537692477 IErMin= 2 ErrMin= 1.90D-02 + ErrMax= 1.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 6.86D-02 + IDIUse=3 WtCom= 8.10D-01 WtEn= 1.90D-01 + Coeff-Com: -0.103D+01 0.203D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.838D+00 0.184D+01 + Gap= 0.265 Goal= None Shift= 0.000 + RMSDP=1.02D-03 MaxDP=1.49D-02 DE=-6.96D-03 OVMax= 8.65D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -54.9728770672177 Delta-E= -0.008023297970 Rises=F Damp=F + DIIS: error= 3.41D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -54.9728770672177 IErMin= 3 ErrMin= 3.41D-03 + ErrMax= 3.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-04 BMatP= 1.83D-02 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 + Coeff-Com: -0.387D+00 0.715D+00 0.671D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.373D+00 0.691D+00 0.682D+00 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=3.62D-04 MaxDP=9.07D-03 DE=-8.02D-03 OVMax= 1.00D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -54.9732115388106 Delta-E= -0.000334471593 Rises=F Damp=F + DIIS: error= 1.14D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.9732115388106 IErMin= 4 ErrMin= 1.14D-03 + ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-05 BMatP= 3.69D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 + Coeff-Com: -0.123D+00 0.228D+00-0.138D+00 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.122D+00 0.225D+00-0.137D+00 0.103D+01 + Gap= 0.267 Goal= None Shift= 0.000 + RMSDP=1.17D-04 MaxDP=2.28D-03 DE=-3.34D-04 OVMax= 3.16D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -54.9732637460037 Delta-E= -0.000052207193 Rises=F Damp=F + DIIS: error= 5.82D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.9732637460037 IErMin= 5 ErrMin= 5.82D-04 + ErrMax= 5.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 4.99D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.82D-03 + Coeff-Com: 0.671D-01-0.122D+00-0.265D+00 0.461D-01 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.667D-01-0.122D+00-0.264D+00 0.458D-01 0.127D+01 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=1.28D-04 MaxDP=2.92D-03 DE=-5.22D-05 OVMax= 3.51D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -54.9732784097963 Delta-E= -0.000014663793 Rises=F Damp=F + DIIS: error= 2.37D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.9732784097963 IErMin= 6 ErrMin= 2.37D-04 + ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.03D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 + Coeff-Com: 0.922D-02-0.183D-01 0.928D-01-0.119D-01-0.212D+00 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.920D-02-0.182D-01 0.926D-01-0.118D-01-0.211D+00 0.114D+01 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=2.27D-05 MaxDP=6.37D-04 DE=-1.47D-05 OVMax= 5.70D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -54.9732793626288 Delta-E= -0.000000952832 Rises=F Damp=F + DIIS: error= 3.32D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.9732793626288 IErMin= 7 ErrMin= 3.32D-05 + ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 1.36D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-02-0.564D-02-0.354D-02 0.103D-02 0.261D-01-0.998D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.300D-02-0.564D-02-0.354D-02 0.103D-02 0.261D-01-0.998D-01 + Coeff: 0.108D+01 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=2.91D-06 MaxDP=7.20D-05 DE=-9.53D-07 OVMax= 7.20D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -54.9732793852230 Delta-E= -0.000000022594 Rises=F Damp=F + DIIS: error= 1.00D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -54.9732793852230 IErMin= 8 ErrMin= 1.00D-05 + ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 3.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.239D-03 0.487D-03-0.428D-02 0.788D-03 0.145D-01-0.649D-01 + Coeff-Com: -0.206D+00 0.126D+01 + Coeff: -0.239D-03 0.487D-03-0.428D-02 0.788D-03 0.145D-01-0.649D-01 + Coeff: -0.206D+00 0.126D+01 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=1.52D-06 MaxDP=3.95D-05 DE=-2.26D-08 OVMax= 4.00D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -54.9732793878417 Delta-E= -0.000000002619 Rises=F Damp=F + DIIS: error= 9.02D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -54.9732793878417 IErMin= 9 ErrMin= 9.02D-07 + ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 2.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.271D-04 0.462D-04 0.724D-03-0.875D-04-0.327D-02 0.154D-01 + Coeff-Com: -0.522D-03-0.156D+00 0.114D+01 + Coeff: -0.271D-04 0.462D-04 0.724D-03-0.875D-04-0.327D-02 0.154D-01 + Coeff: -0.522D-03-0.156D+00 0.114D+01 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=2.92D-06 DE=-2.62D-09 OVMax= 2.86D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -54.9732793878629 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 9.93D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -54.9732793878629 IErMin=10 ErrMin= 9.93D-08 + ErrMax= 9.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 2.24D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.833D-06 0.234D-05-0.118D-03 0.455D-05 0.486D-03-0.246D-02 + Coeff-Com: 0.912D-03 0.250D-01-0.218D+00 0.119D+01 + Coeff: -0.833D-06 0.234D-05-0.118D-03 0.455D-05 0.486D-03-0.246D-02 + Coeff: 0.912D-03 0.250D-01-0.218D+00 0.119D+01 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=1.36D-08 MaxDP=3.38D-07 DE=-2.12D-11 OVMax= 3.39D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -54.9732793878632 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.83D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -54.9732793878632 IErMin=11 ErrMin= 2.83D-09 + ErrMax= 2.83D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-16 BMatP= 2.61D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.334D-06-0.687D-06 0.879D-05 0.778D-06-0.347D-04 0.185D-03 + Coeff-Com: 0.214D-04-0.236D-02 0.189D-01-0.200D+00 0.118D+01 + Coeff: 0.334D-06-0.687D-06 0.879D-05 0.778D-06-0.347D-04 0.185D-03 + Coeff: 0.214D-04-0.236D-02 0.189D-01-0.200D+00 0.118D+01 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=7.20D-10 MaxDP=1.28D-08 DE=-3.06D-13 OVMax= 1.35D-08 + + SCF Done: E(ROHF) = -54.9732793879 A.U. after 11 cycles + NFock= 11 Conv=0.72D-09 -V/T= 2.0007 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 5.493343377737D+01 PE=-1.365184172947D+02 EE= 2.306606981978D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 04:17:50 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.70D-04 + Largest core mixing into a valence orbital is 2.21D-05 + Largest valence mixing into a core orbital is 2.27D-04 + Largest core mixing into a valence orbital is 6.16D-05 + Range of M.O.s used for correlation: 2 44 + NBasis= 44 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 43 NOA= 4 NOB= 2 NVA= 39 NVB= 41 + Singles contribution to E2= -0.4641144630D-02 + Leave Link 801 at Wed Mar 27 04:17:50 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33299554 + LASXX= 37527 LTotXX= 37527 LenRXX= 37527 + LTotAB= 41282 MaxLAS= 219300 LenRXY= 219300 + NonZer= 237360 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 977723 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33299554 + LASXX= 19919 LTotXX= 19919 LenRXX= 109650 + LTotAB= 18113 MaxLAS= 109650 LenRXY= 18113 + NonZer= 118680 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 848659 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7699582630D-02 E2= -0.2907478951D-01 + alpha-beta T2 = 0.2871763675D-01 E2= -0.1077550372D+00 + beta-beta T2 = 0.1009386472D-02 E2= -0.3549583124D-02 + ANorm= 0.1019739413D+01 + E2 = -0.1450205545D+00 EUMP2 = -0.55118299942358D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.54973279388D+02 E(PMP2)= -0.55118299942D+02 + Leave Link 804 at Wed Mar 27 04:17:51 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.19419118D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.7351998D-02 conv= 1.00D-05. + RLE energy= -0.1423164971 + E3= -0.16693325D-01 EROMP3= -0.55134993268D+02 + E4(SDQ)= -0.14392433D-02 ROMP4(SDQ)= -0.55136432511D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14226175 E(Corr)= -55.115541140 + NORM(A)= 0.10188144D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1060962D-01 conv= 1.00D-05. + RLE energy= -0.1448754178 + DE(Corr)= -0.15861213 E(CORR)= -55.131891522 Delta=-1.64D-02 + NORM(A)= 0.10196332D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.8013949D-02 conv= 1.00D-05. + RLE energy= -0.1533922332 + DE(Corr)= -0.15914186 E(CORR)= -55.132421244 Delta=-5.30D-04 + NORM(A)= 0.10227930D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.4159298D-02 conv= 1.00D-05. + RLE energy= -0.1664011235 + DE(Corr)= -0.16104042 E(CORR)= -55.134319805 Delta=-1.90D-03 + NORM(A)= 0.10287642D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.6361365D-02 conv= 1.00D-05. + RLE energy= -0.1639169875 + DE(Corr)= -0.16403371 E(CORR)= -55.137313098 Delta=-2.99D-03 + NORM(A)= 0.10275972D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.1117246D-03 conv= 1.00D-05. + RLE energy= -0.1633842927 + DE(Corr)= -0.16349453 E(CORR)= -55.136773923 Delta= 5.39D-04 + NORM(A)= 0.10273548D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.6628051D-04 conv= 1.00D-05. + RLE energy= -0.1633867123 + DE(Corr)= -0.16338210 E(CORR)= -55.136661490 Delta= 1.12D-04 + NORM(A)= 0.10273575D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.8248246D-04 conv= 1.00D-05. + RLE energy= -0.1633813344 + DE(Corr)= -0.16338272 E(CORR)= -55.136662105 Delta=-6.14D-07 + NORM(A)= 0.10273540D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.3983719D-05 conv= 1.00D-05. + RLE energy= -0.1633813043 + DE(Corr)= -0.16338138 E(CORR)= -55.136660773 Delta= 1.33D-06 + NORM(A)= 0.10273539D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.8146867D-05 conv= 1.00D-05. + RLE energy= -0.1633813993 + DE(Corr)= -0.16338141 E(CORR)= -55.136660796 Delta=-2.29D-08 + NORM(A)= 0.10273542D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1055115D-05 conv= 1.00D-05. + RLE energy= -0.1633816870 + DE(Corr)= -0.16338154 E(CORR)= -55.136660925 Delta=-1.29D-07 + NORM(A)= 0.10273546D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2605091D-06 conv= 1.00D-05. + RLE energy= -0.1633817055 + DE(Corr)= -0.16338169 E(CORR)= -55.136661083 Delta=-1.58D-07 + NORM(A)= 0.10273546D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.8320468D-07 conv= 1.00D-05. + RLE energy= -0.1633817160 + DE(Corr)= -0.16338171 E(CORR)= -55.136661098 Delta=-1.55D-08 + NORM(A)= 0.10273546D+01 + CI/CC converged in 13 iterations to DelEn=-1.55D-08 Conv= 1.00D-07 ErrA1= 5.83D-07 Conv= 1.00D-05 + Largest amplitude= 4.41D-02 + Time for triples= 14.01 seconds. + T4(CCSD)= -0.39206070D-02 + T5(CCSD)= 0.57481723D-05 + CCSD(T)= -0.55140575957D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 04:19:20 2019, MaxMem= 33554432 cpu: 16.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI) + (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) + (PI) (PI) (SG) (SG) + The electronic state is 3-SG. + Alpha occ. eigenvalues -- -15.63528 -1.15420 -0.58489 -0.53506 -0.53506 + Alpha virt. eigenvalues -- 0.14704 0.50369 0.59617 0.59617 0.62686 + Alpha virt. eigenvalues -- 0.76274 0.83311 0.83311 1.19859 1.19859 + Alpha virt. eigenvalues -- 1.41064 1.55164 1.55164 1.83341 2.53895 + Alpha virt. eigenvalues -- 3.16953 3.16953 3.36281 3.36281 3.61280 + Alpha virt. eigenvalues -- 3.61280 3.64134 3.95964 4.11054 4.11054 + Alpha virt. eigenvalues -- 4.19708 4.19708 4.36847 4.56860 4.56860 + Alpha virt. eigenvalues -- 4.79843 4.79843 4.98991 4.98991 5.69190 + Alpha virt. eigenvalues -- 5.84803 5.84803 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0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 10F-1 0.00001 + 27 10F+2 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 2 H 1S 0.07097 + 32 2S 0.08041 0.19106 + 33 3S 0.01139 0.04295 0.01674 + 34 4PX 0.00000 0.00000 0.00000 0.00006 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00006 + 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00010 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00010 + 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PZ 0.00077 + 37 5PX 0.00000 0.00045 + 38 5PY 0.00000 0.00000 0.00045 + 39 5PZ 0.00072 0.00000 0.00000 0.00192 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00011 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 + 41 6D+1 0.00001 + 42 6D-1 0.00000 0.00001 + 43 6D+2 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.96463 0.98232 0.98232 0.00000 + 2 2S 1.03288 0.51644 0.51644 0.00000 + 3 3S 0.23422 0.11711 0.11711 0.00000 + 4 4S 0.65219 0.32610 0.32610 0.00000 + 5 5PX 0.26198 0.26198 0.00000 0.26198 + 6 5PY 0.26198 0.26198 0.00000 0.26198 + 7 5PZ 0.33813 0.16907 0.16907 0.00000 + 8 6PX 0.45591 0.45591 0.00000 0.45591 + 9 6PY 0.45591 0.45591 0.00000 0.45591 + 10 6PZ 0.60704 0.30352 0.30352 0.00000 + 11 7PX 0.26908 0.26908 0.00000 0.26908 + 12 7PY 0.26908 0.26908 0.00000 0.26908 + 13 7PZ 0.34670 0.17335 0.17335 0.00000 + 14 8D 0 0.00281 0.00141 0.00141 0.00000 + 15 8D+1 0.00013 0.00013 0.00000 0.00013 + 16 8D-1 0.00013 0.00013 0.00000 0.00013 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01167 0.00583 0.00583 0.00000 + 20 9D+1 0.00089 0.00089 0.00000 0.00089 + 21 9D-1 0.00089 0.00089 0.00000 0.00089 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00033 0.00016 0.00016 0.00000 + 25 10F+1 -0.00001 -0.00001 0.00000 -0.00001 + 26 10F-1 -0.00001 -0.00001 0.00000 -0.00001 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.25533 0.12767 0.12767 0.00000 + 32 2S 0.47141 0.23570 0.23570 0.00000 + 33 3S 0.05868 0.02934 0.02934 0.00000 + 34 4PX 0.00143 0.00143 0.00000 0.00143 + 35 4PY 0.00143 0.00143 0.00000 0.00143 + 36 4PZ 0.01005 0.00503 0.00503 0.00000 + 37 5PX 0.00974 0.00974 0.00000 0.00974 + 38 5PY 0.00974 0.00974 0.00000 0.00974 + 39 5PZ 0.01201 0.00601 0.00601 0.00000 + 40 6D 0 0.00189 0.00095 0.00095 0.00000 + 41 6D+1 0.00085 0.00085 0.00000 0.00085 + 42 6D-1 0.00085 0.00085 0.00000 0.00085 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.887112 0.279462 + 2 H 0.279462 0.553965 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 1.953388 0.022572 + 2 H 0.022572 0.001467 + Mulliken charges and spin densities: + 1 2 + 1 N -0.166573 1.975960 + 2 H 0.166573 0.024040 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 2.000000 + Electronic spatial extent (au): = 16.9204 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.6309 Tot= 1.6309 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.2120 YY= -6.2120 ZZ= -5.7473 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1549 YY= -0.1549 ZZ= 0.3098 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2732 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3234 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.3234 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.2852 YYYY= -5.2852 ZZZZ= -8.4259 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.7617 XXZZ= -2.5392 YYZZ= -2.5392 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.545634309682D+00 E-N=-1.365184173275D+02 KE= 5.493343377737D+01 + Symmetry A1 KE= 5.132835069295D+01 + Symmetry A2 KE=-9.274271450638D-52 + Symmetry B1 KE= 1.802541542209D+00 + Symmetry B2 KE= 1.802541542209D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.635283 22.141893 + 2 O -1.154198 1.937157 + 3 O -0.584889 1.585125 + 4 O -0.535058 1.802542 + 5 O -0.535058 1.802542 + 6 V 0.147042 0.513376 + 7 V 0.503693 0.937606 + 8 V 0.596168 1.381591 + 9 V 0.596168 1.381591 + 10 V 0.626865 1.610239 + 11 V 0.762740 1.776248 + 12 V 0.833107 1.122480 + 13 V 0.833107 1.122480 + 14 V 1.198588 1.622114 + 15 V 1.198588 1.622114 + 16 V 1.410636 2.125144 + 17 V 1.551636 1.895770 + 18 V 1.551636 1.895770 + 19 V 1.833411 2.792590 + 20 V 2.538954 3.856717 + 21 V 3.169525 7.010134 + 22 V 3.169525 7.010134 + 23 V 3.362811 3.756460 + 24 V 3.362811 3.756460 + 25 V 3.612804 4.545343 + 26 V 3.612804 4.545343 + 27 V 3.641340 7.131505 + 28 V 3.959637 5.264967 + 29 V 4.110545 4.603777 + 30 V 4.110545 4.603777 + 31 V 4.197080 4.918500 + 32 V 4.197080 4.918500 + 33 V 4.368468 6.337105 + 34 V 4.568602 5.287993 + 35 V 4.568602 5.287993 + 36 V 4.798428 6.609251 + 37 V 4.798428 6.609251 + 38 V 4.989908 6.615932 + 39 V 4.989908 6.615932 + 40 V 5.691901 9.218036 + 41 V 5.848033 6.713406 + 42 V 5.848033 6.713406 + 43 V 5.907084 8.288214 + 44 V 9.382040 21.034112 + Total kinetic energy from orbitals= 5.853851686179D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.156869 1.156869 -2.313739 + 2 Atom -0.104886 -0.104886 0.209772 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.3137 -89.236 -31.842 -29.766 0.0000 0.0000 1.0000 + 1 N(14) Bbb 1.1569 44.618 15.921 14.883 1.0000 0.0000 0.0000 + Bcc 1.1569 44.618 15.921 14.883 0.0000 1.0000 0.0000 + + Baa -0.1049 -55.962 -19.969 -18.667 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.1049 -55.962 -19.969 -18.667 0.0000 1.0000 0.0000 + Bcc 0.2098 111.925 39.937 37.334 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 04:19:20 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H1N1(3)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447328\\Ver + sion=ES64L-G09RevD.01\State=3-SG\HF=-54.9732794\MP2=-55.1182999\MP3=-5 + 5.1349933\PUHF=-54.9732794\PMP2-0=-55.1182999\MP4SDQ=-55.1364325\CCSD= + -55.1366611\CCSD(T)=-55.140576\RMSD=7.199e-10\PG=C*V [C*(H1N1)]\\@ + + + KNOWLEDGE IS EXPERIMENT'S DAUGHTER. + -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 + Job cpu time: 0 days 0 hours 0 minutes 18.8 seconds. + File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 04:19:20 2019. diff --git a/G09/Molecules/VTZ/NH.xyz b/G09/Molecules/VTZ/NH.xyz new file mode 100644 index 0000000..d2f8a7c --- /dev/null +++ b/G09/Molecules/VTZ/NH.xyz @@ -0,0 +1,5 @@ +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/G09/Molecules/VTZ/NH2.inp b/G09/Molecules/VTZ/NH2.inp new file mode 100644 index 0000000..7b860eb --- /dev/null +++ b/G09/Molecules/VTZ/NH2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/G09/Molecules/VTZ/NH2.out b/G09/Molecules/VTZ/NH2.out new file mode 100644 index 0000000..c6166ee --- /dev/null +++ b/G09/Molecules/VTZ/NH2.out @@ -0,0 +1,2744 @@ + Entering Gaussian System, Link 0=g09 + Input=NH2.inp + Output=NH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193029.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193030. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 04:19:21 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + H 1 RBH + H 1 RBH 2 HBH + Variables: + RBH 1.03128 + HBH 101.91771 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 14 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 + NucSpn= 2 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 04:19:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.031285 + 3 1 0 1.009056 0.000000 -0.212967 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 N 0.000000 + 2 H 1.031285 0.000000 + 3 H 1.031285 1.601985 0.000000 + Stoichiometry H2N(2) + Framework group C2V[C2(N),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.144352 + 2 1 0 0.000000 0.800992 -0.505232 + 3 1 0 0.000000 -0.800992 -0.505232 + --------------------------------------------------------------------- + Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925 + Leave Link 202 at Wed Mar 27 04:19:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 42 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.272785701268 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.272785701268 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.272785701268 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.272785701268 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.272785701268 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.272785701268 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.272785701268 + 0.1093000000D+01 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.513656383558 -0.954749954440 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.513656383558 -0.954749954440 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.513656383558 -0.954749954440 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.513656383558 -0.954749954440 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.513656383558 -0.954749954440 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.513656383558 -0.954749954440 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.513656383558 -0.954749954440 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 18 S 1 bf 46 - 46 0.000000000000 -1.513656383558 -0.954749954440 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.513656383558 -0.954749954440 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.513656383558 -0.954749954440 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.513656383558 -0.954749954440 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.513656383558 -0.954749954440 + 0.1057000000D+01 0.1000000000D+01 + There are 27 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 12 symmetry adapted cartesian basis functions of B1 symmetry. + There are 19 symmetry adapted cartesian basis functions of B2 symmetry. + There are 23 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 17 symmetry adapted basis functions of B2 symmetry. + 58 basis functions, 86 primitive gaussians, 65 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 7.5140656681 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 04:19:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 58 RedAO= T EigKep= 3.96D-03 NBF= 23 7 11 17 + NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 + Leave Link 302 at Wed Mar 27 04:19:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 04:19:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -55.5903375617146 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) + (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) + (B2) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (B2) (B1) + (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) + (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) + (B2) (B2) (A1) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Wed Mar 27 04:19:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3462475. + IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450 + LenX= 32763450 LenY= 32758784 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -55.5408997765326 + DIIS: error= 4.14D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -55.5408997765326 IErMin= 1 ErrMin= 4.14D-02 + ErrMax= 4.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-01 BMatP= 1.05D-01 + IDIUse=3 WtCom= 5.86D-01 WtEn= 4.14D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.228 Goal= None Shift= 0.000 + GapD= 0.228 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.34D-03 MaxDP=3.98D-02 OVMax= 8.26D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -55.5611920548991 Delta-E= -0.020292278366 Rises=F Damp=T + DIIS: error= 2.20D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -55.5611920548991 IErMin= 2 ErrMin= 2.20D-02 + ErrMax= 2.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-02 BMatP= 1.05D-01 + IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01 + Coeff-Com: -0.594D+00 0.159D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.464D+00 0.146D+01 + Gap= 0.261 Goal= None Shift= 0.000 + RMSDP=1.11D-03 MaxDP=4.00D-02 DE=-2.03D-02 OVMax= 6.88D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -55.5800414536593 Delta-E= -0.018849398760 Rises=F Damp=F + DIIS: error= 6.18D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -55.5800414536593 IErMin= 3 ErrMin= 6.18D-03 + ErrMax= 6.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-04 BMatP= 2.24D-02 + IDIUse=3 WtCom= 9.38D-01 WtEn= 6.18D-02 + Coeff-Com: -0.163D+00 0.269D+00 0.894D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.153D+00 0.252D+00 0.900D+00 + Gap= 0.251 Goal= None Shift= 0.000 + RMSDP=2.86D-04 MaxDP=1.09D-02 DE=-1.88D-02 OVMax= 1.20D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -55.5806269580978 Delta-E= -0.000585504439 Rises=F Damp=F + DIIS: error= 5.26D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -55.5806269580978 IErMin= 4 ErrMin= 5.26D-04 + ErrMax= 5.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 6.80D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.26D-03 + Coeff-Com: 0.265D-01-0.479D-01-0.882D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.263D-01-0.477D-01-0.878D-01 0.111D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=5.76D-05 MaxDP=1.32D-03 DE=-5.86D-04 OVMax= 2.07D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -55.5806422701874 Delta-E= -0.000015312090 Rises=F Damp=F + DIIS: error= 1.58D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -55.5806422701874 IErMin= 5 ErrMin= 1.58D-04 + ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 1.01D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 + Coeff-Com: -0.372D-02 0.622D-02 0.136D-01-0.209D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.372D-02 0.621D-02 0.136D-01-0.209D+00 0.119D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=1.88D-05 MaxDP=3.22D-04 DE=-1.53D-05 OVMax= 7.36D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -55.5806434414414 Delta-E= -0.000001171254 Rises=F Damp=F + DIIS: error= 3.04D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -55.5806434414414 IErMin= 6 ErrMin= 3.04D-05 + ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 5.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-02-0.181D-02-0.755D-02-0.778D-02-0.138D+00 0.115D+01 + Coeff: 0.107D-02-0.181D-02-0.755D-02-0.778D-02-0.138D+00 0.115D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=6.85D-06 MaxDP=8.61D-05 DE=-1.17D-06 OVMax= 2.49D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -55.5806435278294 Delta-E= -0.000000086388 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -55.5806435278294 IErMin= 7 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 2.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.532D-03-0.954D-03-0.746D-03 0.153D-01-0.894D-02-0.231D+00 + Coeff-Com: 0.123D+01 + Coeff: 0.532D-03-0.954D-03-0.746D-03 0.153D-01-0.894D-02-0.231D+00 + Coeff: 0.123D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=3.45D-05 DE=-8.64D-08 OVMax= 4.46D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -55.5806435310814 Delta-E= -0.000000003252 Rises=F Damp=F + DIIS: error= 3.48D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -55.5806435310814 IErMin= 8 ErrMin= 3.48D-06 + ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-04 0.231D-04 0.190D-03 0.565D-03 0.208D-02-0.667D-02 + Coeff-Com: -0.303D+00 0.131D+01 + Coeff: -0.188D-04 0.231D-04 0.190D-03 0.565D-03 0.208D-02-0.667D-02 + Coeff: -0.303D+00 0.131D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=4.23D-07 MaxDP=9.92D-06 DE=-3.25D-09 OVMax= 1.18D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -55.5806435313337 Delta-E= -0.000000000252 Rises=F Damp=F + DIIS: error= 3.04D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -55.5806435313337 IErMin= 9 ErrMin= 3.04D-07 + ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 1.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.211D-04 0.403D-04-0.564D-04-0.112D-02 0.662D-04 0.220D-01 + Coeff-Com: -0.289D-01-0.249D+00 0.126D+01 + Coeff: -0.211D-04 0.403D-04-0.564D-04-0.112D-02 0.662D-04 0.220D-01 + Coeff: -0.289D-01-0.249D+00 0.126D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=4.31D-08 MaxDP=7.46D-07 DE=-2.52D-10 OVMax= 1.73D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -55.5806435313397 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.43D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -55.5806435313397 IErMin=10 ErrMin= 1.43D-07 + ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 2.48D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.635D-05 0.110D-04 0.351D-04-0.699D-04 0.245D-03-0.200D-02 + Coeff-Com: -0.799D-04 0.451D-01-0.271D+00 0.123D+01 + Coeff: -0.635D-05 0.110D-04 0.351D-04-0.699D-04 0.245D-03-0.200D-02 + Coeff: -0.799D-04 0.451D-01-0.271D+00 0.123D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=2.65D-07 DE=-6.03D-12 OVMax= 3.46D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -55.5806435313400 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.24D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -55.5806435313400 IErMin=11 ErrMin= 4.24D-08 + ErrMax= 4.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-14 BMatP= 1.61D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.963D-06 0.172D-05 0.109D-05-0.216D-04 0.164D-04 0.322D-03 + Coeff-Com: -0.250D-02 0.644D-02 0.875D-02-0.210D+00 0.120D+01 + Coeff: -0.963D-06 0.172D-05 0.109D-05-0.216D-04 0.164D-04 0.322D-03 + Coeff: -0.250D-02 0.644D-02 0.875D-02-0.210D+00 0.120D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=2.14D-09 MaxDP=9.92D-08 DE=-2.70D-13 OVMax= 1.19D-07 + + SCF Done: E(ROHF) = -55.5806435313 A.U. after 11 cycles + NFock= 11 Conv=0.21D-08 -V/T= 2.0012 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.551441120874D+01 PE=-1.456327396014D+02 EE= 2.702361919320D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 04:19:22 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 1118004 trying DSYEV. + Largest valence mixing into a core orbital is 1.78D-04 + Largest core mixing into a valence orbital is 2.43D-05 + Largest valence mixing into a core orbital is 2.02D-04 + Largest core mixing into a valence orbital is 4.16D-05 + Range of M.O.s used for correlation: 2 58 + NBasis= 58 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 57 NOA= 4 NOB= 3 NVA= 53 NVB= 54 + Singles contribution to E2= -0.3117954979D-02 + Leave Link 801 at Wed Mar 27 04:19:23 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33271047 + LASXX= 88542 LTotXX= 88542 LenRXX= 183223 + LTotAB= 94681 MaxLAS= 346788 LenRXY= 0 + NonZer= 271765 LenScr= 786432 LnRSAI= 346788 + LnScr1= 917504 LExtra= 0 Total= 2233947 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33271047 + LASXX= 68438 LTotXX= 68438 LenRXX= 131786 + LTotAB= 63348 MaxLAS= 260091 LenRXY= 0 + NonZer= 200224 LenScr= 720896 LnRSAI= 260091 + LnScr1= 720896 LExtra= 0 Total= 1833669 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7905404363D-02 E2= -0.2797585203D-01 + alpha-beta T2 = 0.3955715894D-01 E2= -0.1469313084D+00 + beta-beta T2 = 0.3555087482D-02 E2= -0.1224187970D-01 + ANorm= 0.1025893113D+01 + E2 = -0.1902669952D+00 EUMP2 = -0.55770910526490D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.55580643531D+02 E(PMP2)= -0.55770910526D+02 + Leave Link 804 at Wed Mar 27 04:19:24 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3411002. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.19016097D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4474375D-02 conv= 1.00D-05. + RLE energy= -0.1867274644 + E3= -0.15426148D-01 EROMP3= -0.55786336675D+02 + E4(SDQ)= -0.12451447D-02 ROMP4(SDQ)= -0.55787581820D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18665847 E(Corr)= -55.767302003 + NORM(A)= 0.10247246D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3844412D-01 conv= 1.00D-05. + RLE energy= -0.1891952773 + DE(Corr)= -0.20176242 E(CORR)= -55.782405951 Delta=-1.51D-02 + NORM(A)= 0.10254893D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2240883D-01 conv= 1.00D-05. + RLE energy= -0.1981775122 + DE(Corr)= -0.20240189 E(CORR)= -55.783045424 Delta=-6.39D-04 + NORM(A)= 0.10287543D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.4717507D-02 conv= 1.00D-05. + RLE energy= -0.2068775404 + DE(Corr)= -0.20465710 E(CORR)= -55.785300631 Delta=-2.26D-03 + NORM(A)= 0.10327573D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.2836262D-03 conv= 1.00D-05. + RLE energy= -0.2078524332 + DE(Corr)= -0.20707507 E(CORR)= -55.787718603 Delta=-2.42D-03 + NORM(A)= 0.10333009D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.9952353D-03 conv= 1.00D-05. + RLE energy= -0.2071691241 + DE(Corr)= -0.20734488 E(CORR)= -55.787988414 Delta=-2.70D-04 + NORM(A)= 0.10329827D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.1045174D-04 conv= 1.00D-05. + RLE energy= -0.2071739903 + DE(Corr)= -0.20717163 E(CORR)= -55.787815160 Delta= 1.73D-04 + NORM(A)= 0.10329861D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6156123D-04 conv= 1.00D-05. + RLE energy= -0.2071727971 + DE(Corr)= -0.20717276 E(CORR)= -55.787816287 Delta=-1.13D-06 + NORM(A)= 0.10329853D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.7790610D-05 conv= 1.00D-05. + RLE energy= -0.2071729358 + DE(Corr)= -0.20717254 E(CORR)= -55.787816069 Delta= 2.18D-07 + NORM(A)= 0.10329857D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.1785749D-05 conv= 1.00D-05. + RLE energy= -0.2071726556 + DE(Corr)= -0.20717274 E(CORR)= -55.787816274 Delta=-2.05D-07 + NORM(A)= 0.10329855D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.1044458D-05 conv= 1.00D-05. + RLE energy= -0.2071728233 + DE(Corr)= -0.20717276 E(CORR)= -55.787816288 Delta=-1.42D-08 + NORM(A)= 0.10329856D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.7879086D-06 conv= 1.00D-05. + RLE energy= -0.2071727837 + DE(Corr)= -0.20717279 E(CORR)= -55.787816321 Delta=-3.28D-08 + NORM(A)= 0.10329856D+01 + CI/CC converged in 12 iterations to DelEn=-3.28D-08 Conv= 1.00D-07 ErrA1= 2.79D-06 Conv= 1.00D-05 + Largest amplitude= 3.00D-02 + Time for triples= 28.56 seconds. + T4(CCSD)= -0.58324062D-02 + T5(CCSD)= 0.79604034D-04 + CCSD(T)= -0.55793569123D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 04:22:16 2019, MaxMem= 33554432 cpu: 32.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) + (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) + (B2) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) + (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) + (B1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) + (B2) (B2) (A1) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -15.59032 -1.15055 -0.63831 -0.50466 -0.50141 + Alpha virt. eigenvalues -- 0.13743 0.20715 0.47478 0.55836 0.60582 + Alpha virt. eigenvalues -- 0.60729 0.71304 0.75423 0.80779 0.81528 + Alpha virt. eigenvalues -- 0.89068 1.16187 1.41891 1.42482 1.55468 + Alpha virt. eigenvalues -- 1.56505 1.73561 1.76483 1.84654 2.51386 + Alpha virt. eigenvalues -- 2.65484 3.19178 3.25173 3.33812 3.45680 + Alpha virt. eigenvalues -- 3.53214 3.54185 3.68548 3.75279 3.76128 + Alpha virt. eigenvalues -- 3.77363 3.83998 3.99459 4.12373 4.14928 + Alpha virt. eigenvalues -- 4.23120 4.31265 4.45153 4.51614 4.61831 + Alpha virt. eigenvalues -- 4.85999 5.02200 5.03894 5.19561 5.54606 + Alpha virt. eigenvalues -- 5.77264 5.81778 5.85116 6.00828 6.16347 + Alpha virt. eigenvalues -- 6.25544 7.14168 11.45071 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -15.59032 -1.15055 -0.63831 -0.50466 -0.50141 + 1 1 N 1S 0.97797 -0.18905 0.00000 -0.07943 0.00000 + 2 2S -0.00879 0.46313 0.00000 0.21687 0.00000 + 3 3S 0.04203 0.11882 0.00000 0.06251 0.00000 + 4 4S 0.00112 0.24399 0.00000 0.32151 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.34614 + 6 5PY 0.00000 0.00000 0.25592 0.00000 0.00000 + 7 5PZ -0.00239 -0.05767 0.00000 0.28572 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.46329 + 9 6PY 0.00000 0.00000 0.30814 0.00000 0.00000 + 10 6PZ 0.00177 -0.08118 0.00000 0.35494 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.37019 + 12 7PY 0.00000 0.00000 0.15171 0.00000 0.00000 + 13 7PZ 0.00017 -0.01693 0.00000 0.29094 0.00000 + 14 8D 0 0.00013 0.00238 0.00000 -0.00683 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00668 + 16 8D-1 0.00000 0.00000 -0.01735 0.00000 0.00000 + 17 8D+2 -0.00026 -0.00622 0.00000 0.00395 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00020 0.00594 0.00000 -0.02249 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02657 + 21 9D-1 0.00000 0.00000 -0.02386 0.00000 0.00000 + 22 9D+2 0.00036 -0.01028 0.00000 0.00628 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00007 0.00115 0.00000 -0.00057 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00329 + 26 10F-1 0.00000 0.00000 -0.00046 0.00000 0.00000 + 27 10F+2 0.00003 0.00347 0.00000 -0.00084 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00201 + 30 10F-3 0.00000 0.00000 -0.00089 0.00000 0.00000 + 31 2 H 1S 0.00039 0.09943 0.14167 -0.07807 0.00000 + 32 2S 0.00128 0.10726 0.23887 -0.13839 0.00000 + 33 3S -0.00025 0.01190 0.08673 -0.04734 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00845 + 35 4PY -0.00006 -0.00972 -0.00898 0.00794 0.00000 + 36 4PZ -0.00003 0.00713 0.01196 0.00049 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.02107 + 38 5PY -0.00057 -0.01075 -0.01786 0.01803 0.00000 + 39 5PZ 0.00031 0.00482 0.02268 0.00994 0.00000 + 40 6D 0 -0.00010 0.00008 0.00149 0.00190 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00232 + 42 6D-1 0.00025 -0.00214 -0.00597 0.00155 0.00000 + 43 6D+2 0.00007 -0.00132 -0.00270 0.00256 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00261 + 45 3 H 1S 0.00039 0.09943 -0.14167 -0.07807 0.00000 + 46 2S 0.00128 0.10726 -0.23887 -0.13839 0.00000 + 47 3S -0.00025 0.01190 -0.08673 -0.04734 0.00000 + 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00845 + 49 4PY 0.00006 0.00972 -0.00898 -0.00794 0.00000 + 50 4PZ -0.00003 0.00713 -0.01196 0.00049 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.02107 + 52 5PY 0.00057 0.01075 -0.01786 -0.01803 0.00000 + 53 5PZ 0.00031 0.00482 -0.02268 0.00994 0.00000 + 54 6D 0 -0.00010 0.00008 -0.00149 0.00190 0.00000 + 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00232 + 56 6D-1 -0.00025 0.00214 -0.00597 -0.00155 0.00000 + 57 6D+2 0.00007 -0.00132 0.00270 0.00256 0.00000 + 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00261 + 6 7 8 9 10 + (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V + Eigenvalues -- 0.13743 0.20715 0.47478 0.55836 0.60582 + 1 1 N 1S -0.06506 0.00000 0.00000 -0.03330 0.05389 + 2 2S 0.15002 0.00000 0.00000 0.21967 -0.01000 + 3 3S 0.03608 0.00000 0.00000 -0.00412 -0.05494 + 4 4S 2.10148 0.00000 0.00000 2.56244 3.01438 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.14330 0.04150 0.00000 0.00000 + 7 5PZ -0.07626 0.00000 0.00000 0.05609 0.26216 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.25179 0.34137 0.00000 0.00000 + 10 6PZ -0.25930 0.00000 0.00000 -0.05461 0.16685 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -1.04857 1.69482 0.00000 0.00000 + 13 7PZ -0.73273 0.00000 0.00000 -1.91068 -1.86009 + 14 8D 0 -0.00142 0.00000 0.00000 -0.00871 -0.02484 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.00317 0.03221 0.00000 0.00000 + 17 8D+2 0.00371 0.00000 0.00000 0.02472 -0.00081 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.03893 0.00000 0.00000 0.07841 0.16135 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.10331 -0.30112 0.00000 0.00000 + 22 9D+2 -0.09485 0.00000 0.00000 -0.14422 -0.25810 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00511 0.00000 0.00000 0.01300 -0.00450 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 -0.00199 0.02785 0.00000 0.00000 + 27 10F+2 0.01331 0.00000 0.00000 0.03655 0.02599 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00264 -0.02314 0.00000 0.00000 + 31 2 H 1S -0.01008 0.01583 -0.08180 -0.04043 0.08380 + 32 2S -0.37859 0.12720 -1.66190 -1.96734 -0.80510 + 33 3S -1.20587 1.90530 0.17877 -0.03020 -0.94439 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY -0.00950 0.01228 0.04378 0.02474 -0.00934 + 36 4PZ 0.00449 -0.01274 -0.02470 -0.01663 -0.00482 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.19235 -0.13530 0.17422 0.20244 0.77729 + 39 5PZ -0.13105 0.11323 -0.12645 -0.22022 -0.26021 + 40 6D 0 -0.00225 -0.00117 0.00418 -0.00275 0.01421 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.01639 -0.00918 0.03633 0.02209 0.02617 + 43 6D+2 0.01071 -0.00723 0.01678 0.02643 0.03546 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 3 H 1S -0.01008 -0.01583 0.08180 -0.04043 0.08380 + 46 2S -0.37859 -0.12720 1.66190 -1.96734 -0.80510 + 47 3S -1.20587 -1.90530 -0.17877 -0.03020 -0.94439 + 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 4PY 0.00950 0.01228 0.04378 -0.02474 0.00934 + 50 4PZ 0.00449 0.01274 0.02470 -0.01663 -0.00482 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PY -0.19235 -0.13530 0.17422 -0.20244 -0.77729 + 53 5PZ -0.13105 -0.11323 0.12645 -0.22022 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6D+2 0.00000 -0.00003 -0.00001 0.00000 0.00000 + 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PZ 0.00039 + 37 5PX 0.00000 0.00044 + 38 5PY 0.00000 0.00000 0.00152 + 39 5PZ 0.00038 0.00000 0.00000 0.00127 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 3 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00001 + 46 2S 0.00000 0.00000 -0.00042 0.00000 0.00006 + 47 3S 0.00000 0.00000 -0.00031 0.00000 0.00001 + 48 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 49 4PY 0.00000 0.00000 0.00003 0.00000 0.00000 + 50 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 51 5PX 0.00000 0.00008 0.00000 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00011 0.00000 0.00001 + 53 5PZ -0.00002 0.00000 0.00000 -0.00013 0.00000 + 54 6D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 6D+1 0.00001 + 42 6D-1 0.00000 0.00009 + 43 6D+2 0.00000 0.00000 0.00003 + 44 6D-2 0.00000 0.00000 0.00000 0.00001 + 45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07211 + 46 2S 0.00000 0.00000 -0.00003 0.00000 0.07813 + 47 3S 0.00000 0.00000 -0.00001 0.00000 0.01282 + 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 2S 0.17544 + 47 3S 0.04504 0.01981 + 48 4PX 0.00000 0.00000 0.00007 + 49 4PY 0.00000 0.00000 0.00000 0.00048 + 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00039 + 51 5PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00050 0.00000 + 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00038 + 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 5PX 0.00044 + 52 5PY 0.00000 0.00152 + 53 5PZ 0.00000 0.00000 0.00127 + 54 6D 0 0.00000 0.00000 0.00000 0.00001 + 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 + 56 6D-1 0.00009 + 57 6D+2 0.00000 0.00003 + 58 6D-2 0.00000 0.00000 0.00001 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.96392 0.98196 0.98196 0.00000 + 2 2S 0.97389 0.48695 0.48695 0.00000 + 3 3S 0.21703 0.10851 0.10851 0.00000 + 4 4S 0.58035 0.29018 0.29018 0.00000 + 5 5PX 0.24805 0.24805 0.00000 0.24805 + 6 5PY 0.29856 0.14928 0.14928 0.00000 + 7 5PZ 0.36955 0.18478 0.18478 0.00000 + 8 6PX 0.43702 0.43702 0.00000 0.43702 + 9 6PY 0.54260 0.27130 0.27130 0.00000 + 10 6PZ 0.66373 0.33187 0.33187 0.00000 + 11 7PX 0.28885 0.28885 0.00000 0.28885 + 12 7PY 0.24394 0.12197 0.12197 0.00000 + 13 7PZ 0.46479 0.23239 0.23239 0.00000 + 14 8D 0 0.00049 0.00024 0.00024 0.00000 + 15 8D+1 0.00018 0.00018 0.00000 0.00018 + 16 8D-1 0.00407 0.00203 0.00203 0.00000 + 17 8D+2 0.00079 0.00039 0.00039 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00321 0.00160 0.00160 0.00000 + 20 9D+1 0.00131 0.00131 0.00000 0.00131 + 21 9D-1 0.01364 0.00682 0.00682 0.00000 + 22 9D+2 0.00312 0.00156 0.00156 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00007 0.00004 0.00004 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 -0.00005 -0.00002 -0.00002 0.00000 + 27 10F+2 0.00048 0.00024 0.00024 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 -0.00001 -0.00001 0.00000 -0.00001 + 30 10F-3 0.00008 0.00004 0.00004 0.00000 + 31 2 H 1S 0.25842 0.12921 0.12921 0.00000 + 32 2S 0.45798 0.22899 0.22899 0.00000 + 33 3S 0.06841 0.03421 0.03421 0.00000 + 34 4PX 0.00157 0.00157 0.00000 0.00157 + 35 4PY 0.00659 0.00330 0.00330 0.00000 + 36 4PZ 0.00549 0.00274 0.00274 0.00000 + 37 5PX 0.00984 0.00984 0.00000 0.00984 + 38 5PY 0.00947 0.00474 0.00474 0.00000 + 39 5PZ 0.01849 0.00924 0.00924 0.00000 + 40 6D 0 0.00086 0.00043 0.00043 0.00000 + 41 6D+1 0.00037 0.00037 0.00000 0.00037 + 42 6D-1 0.00154 0.00077 0.00077 0.00000 + 43 6D+2 0.00061 0.00031 0.00031 0.00000 + 44 6D-2 0.00053 0.00053 0.00000 0.00053 + 45 3 H 1S 0.25842 0.12921 0.12921 0.00000 + 46 2S 0.45798 0.22899 0.22899 0.00000 + 47 3S 0.06841 0.03421 0.03421 0.00000 + 48 4PX 0.00157 0.00157 0.00000 0.00157 + 49 4PY 0.00659 0.00330 0.00330 0.00000 + 50 4PZ 0.00549 0.00274 0.00274 0.00000 + 51 5PX 0.00984 0.00984 0.00000 0.00984 + 52 5PY 0.00947 0.00474 0.00474 0.00000 + 53 5PZ 0.01849 0.00924 0.00924 0.00000 + 54 6D 0 0.00086 0.00043 0.00043 0.00000 + 55 6D+1 0.00037 0.00037 0.00000 0.00037 + 56 6D-1 0.00154 0.00077 0.00077 0.00000 + 57 6D+2 0.00061 0.00031 0.00031 0.00000 + 58 6D-2 0.00053 0.00053 0.00000 0.00053 + Condensed to atoms (all electrons): + 1 2 3 + 1 N 6.635588 0.342039 0.342039 + 2 H 0.342039 0.545647 -0.047518 + 3 H 0.342039 -0.047518 0.545647 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 N 0.952488 0.011455 0.011455 + 2 H 0.011455 0.000746 0.000100 + 3 H 0.011455 0.000100 0.000746 + Mulliken charges and spin densities: + 1 2 + 1 N -0.319665 0.975397 + 2 H 0.159832 0.012301 + 3 H 0.159832 0.012301 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 1.000000 + Electronic spatial extent (au): = 21.7011 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9356 Tot= 1.9356 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.0112 YY= -5.4651 ZZ= -7.3963 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3870 YY= 1.1591 ZZ= -0.7721 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8529 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3882 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.3715 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.9695 YYYY= -9.0780 ZZZZ= -10.0626 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.7949 XXZZ= -2.7112 YYZZ= -2.7904 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.514065668132D+00 E-N=-1.456327394272D+02 KE= 5.551441120874D+01 + Symmetry A1 KE= 5.116719517651D+01 + Symmetry A2 KE= 1.081496671021D-33 + Symmetry B1 KE= 1.722392196335D+00 + Symmetry B2 KE= 2.624823835893D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.590322 22.130307 + 2 (A1)--O -1.150550 1.836413 + 3 (B2)--O -0.638309 1.312412 + 4 (A1)--O -0.504660 1.616878 + 5 (B1)--O -0.501408 1.722392 + 6 (A1)--V 0.137433 0.485295 + 7 (B2)--V 0.207153 0.519224 + 8 (B2)--V 0.474782 0.815429 + 9 (A1)--V 0.558361 0.957133 + 10 (A1)--V 0.605822 1.547255 + 11 (B1)--V 0.607289 1.402242 + 12 (B2)--V 0.713042 1.676568 + 13 (A1)--V 0.754233 1.267884 + 14 (A1)--V 0.807787 1.541393 + 15 (A2)--V 0.815275 1.083429 + 16 (B1)--V 0.890677 1.186767 + 17 (B2)--V 1.161867 1.357303 + 18 (B2)--V 1.418915 2.026219 + 19 (A1)--V 1.424817 2.041041 + 20 (B1)--V 1.554683 1.889585 + 21 (A2)--V 1.565052 1.901255 + 22 (A1)--V 1.735612 2.177597 + 23 (B2)--V 1.764825 2.408837 + 24 (A1)--V 1.846544 3.055997 + 25 (A1)--V 2.513863 3.681585 + 26 (B2)--V 2.654840 3.985925 + 27 (B1)--V 3.191782 6.584972 + 28 (B1)--V 3.251733 4.064953 + 29 (A1)--V 3.338120 3.910539 + 30 (A2)--V 3.456798 4.054974 + 31 (A1)--V 3.532140 6.981620 + 32 (B2)--V 3.541848 3.982010 + 33 (B2)--V 3.685478 4.398332 + 34 (A2)--V 3.752790 4.164657 + 35 (B1)--V 3.761283 4.640898 + 36 (B2)--V 3.773626 5.936668 + 37 (A1)--V 3.839975 4.578375 + 38 (A1)--V 3.994589 4.704133 + 39 (A2)--V 4.123727 4.597885 + 40 (B1)--V 4.149283 4.640413 + 41 (B2)--V 4.231196 5.750743 + 42 (A1)--V 4.312648 5.102141 + 43 (B2)--V 4.451525 5.224076 + 44 (A1)--V 4.516138 6.861860 + 45 (B2)--V 4.618309 5.139485 + 46 (B1)--V 4.859992 5.689888 + 47 (B1)--V 5.022003 6.403105 + 48 (A2)--V 5.038942 6.602426 + 49 (A1)--V 5.195606 6.646233 + 50 (A1)--V 5.546063 8.344600 + 51 (B2)--V 5.772640 7.200816 + 52 (B1)--V 5.817778 6.729561 + 53 (A1)--V 5.851163 7.540571 + 54 (A2)--V 6.008283 6.843415 + 55 (A1)--V 6.163466 7.391894 + 56 (B2)--V 6.255441 7.401880 + 57 (B2)--V 7.141683 8.841338 + 58 (A1)--V 11.450712 26.704706 + Total kinetic energy from orbitals= 5.723680340507D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.190247 -1.093622 -1.096625 + 2 Atom -0.010742 0.028726 -0.017983 + 3 Atom -0.010742 0.028726 -0.017983 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.093461 + 3 Atom 0.000000 0.000000 0.093461 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0966 -42.294 -15.092 -14.108 0.0000 0.0000 1.0000 + 1 N(14) Bbb -1.0936 -42.179 -15.050 -14.069 0.0000 1.0000 0.0000 + Bcc 2.1902 84.473 30.142 28.177 1.0000 0.0000 0.0000 + + Baa -0.0910 -48.534 -17.318 -16.189 0.0000 0.6155 0.7882 + 2 H(1) Bbb -0.0107 -5.732 -2.045 -1.912 1.0000 0.0000 0.0000 + Bcc 0.1017 54.265 19.363 18.101 0.0000 0.7882 -0.6155 + + Baa -0.0910 -48.534 -17.318 -16.189 0.0000 -0.6155 0.7882 + 3 H(1) Bbb -0.0107 -5.732 -2.045 -1.912 1.0000 0.0000 0.0000 + Bcc 0.1017 54.265 19.363 18.101 0.0000 0.7882 0.6155 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 04:22:16 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2N1(2)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\N\H,1,1.03128471\H,1 + ,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B1\HF=-55 + .5806435\MP2=-55.7709105\MP3=-55.7863367\PUHF=-55.5806435\PMP2-0=-55.7 + 709105\MP4SDQ=-55.7875818\CCSD=-55.7878163\CCSD(T)=-55.7935691\RMSD=2. + 141e-09\PG=C02V [C2(N1),SGV(H2)]\\@ + + + Make no judgements where you have no compassion. + -- Anne McCaffrey + Job cpu time: 0 days 0 hours 0 minutes 34.8 seconds. + File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 04:22:16 2019. diff --git a/G09/Molecules/VTZ/NH2.xyz b/G09/Molecules/VTZ/NH2.xyz new file mode 100644 index 0000000..58da34c --- /dev/null +++ b/G09/Molecules/VTZ/NH2.xyz @@ -0,0 +1,7 @@ +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/G09/Molecules/VTZ/NH3.inp b/G09/Molecules/VTZ/NH3.inp new file mode 100644 index 0000000..149bacb --- /dev/null +++ b/G09/Molecules/VTZ/NH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/G09/Molecules/VTZ/NH3.out b/G09/Molecules/VTZ/NH3.out new file mode 100644 index 0000000..2ffc3df --- /dev/null +++ b/G09/Molecules/VTZ/NH3.out @@ -0,0 +1,3745 @@ + Entering Gaussian System, Link 0=g09 + Input=NH3.inp + Output=NH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193045.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193046. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 04:22:16 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + X 1 1. + H 1 RNH 2 XNH + H 1 RNH 2 XNH 3 120. 0 + H 1 RNH 2 XNH 3 240. 0 + Variables: + RNH 1.01719 + XNH 113.26167 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 14 1 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250 + NucSpn= 2 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 04:22:16 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.934507 0.000000 -0.401722 + 3 1 0 -0.467254 -0.809307 -0.401722 + 4 1 0 -0.467254 0.809307 -0.401722 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 N 0.000000 + 2 H 1.017194 0.000000 + 3 H 1.017194 1.618614 0.000000 + 4 H 1.017194 1.618614 1.618614 0.000000 + Stoichiometry H3N + Framework group C3V[C3(N),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.120516 + 2 1 0 0.000000 0.934507 -0.281205 + 3 1 0 0.809307 -0.467254 -0.281205 + 4 1 0 -0.809307 -0.467254 -0.281205 + --------------------------------------------------------------------- + Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844 + Leave Link 202 at Wed Mar 27 04:22:16 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.227743117972 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.227743117972 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.227743117972 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.227743117972 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.227743117972 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.227743117972 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.227743117972 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.227743117972 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.227743117972 + 0.1093000000D+01 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.765963069361 -0.531400608601 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.765963069361 -0.531400608601 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.765963069361 -0.531400608601 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.765963069361 -0.531400608601 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.765963069361 -0.531400608601 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.765963069361 -0.531400608601 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 45 - 45 1.529368880212 -0.882981534680 -0.531400608601 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 18 S 1 bf 46 - 46 1.529368880212 -0.882981534680 -0.531400608601 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 47 - 47 1.529368880212 -0.882981534680 -0.531400608601 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 48 - 50 1.529368880212 -0.882981534680 -0.531400608601 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 51 - 53 1.529368880212 -0.882981534680 -0.531400608601 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 22 D 1 bf 54 - 58 1.529368880212 -0.882981534680 -0.531400608601 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 23 S 3 bf 59 - 59 -1.529368880212 -0.882981534680 -0.531400608601 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 24 S 1 bf 60 - 60 -1.529368880212 -0.882981534680 -0.531400608601 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 25 S 1 bf 61 - 61 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 26 P 1 bf 62 - 64 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 65 - 67 -1.529368880212 -0.882981534680 -0.531400608601 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 28 D 1 bf 68 - 72 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1057000000D+01 0.1000000000D+01 + There are 50 symmetry adapted cartesian basis functions of A' symmetry. + There are 30 symmetry adapted cartesian basis functions of A" symmetry. + There are 44 symmetry adapted basis functions of A' symmetry. + There are 28 symmetry adapted basis functions of A" symmetry. + 72 basis functions, 103 primitive gaussians, 80 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 11.9056721986 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 04:22:17 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.97D-03 NBF= 44 28 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 44 28 + Leave Link 302 at Wed Mar 27 04:22:17 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 04:22:17 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -56.3522950423307 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) + (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) + (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) + (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) + (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) + (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Wed Mar 27 04:22:17 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5481904. + IVT= 39034 IEndB= 39034 NGot= 33554432 MDV= 30040107 + LenX= 30040107 LenY= 30033266 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -56.1051772625902 + DIIS: error= 5.02D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -56.1051772625902 IErMin= 1 ErrMin= 5.02D-02 + ErrMax= 5.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-01 BMatP= 1.99D-01 + IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.457 Goal= None Shift= 0.000 + GapD= 0.457 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.55D-03 MaxDP=1.04D-01 OVMax= 1.36D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -56.1842169900894 Delta-E= -0.079039727499 Rises=F Damp=F + DIIS: error= 3.04D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -56.1842169900894 IErMin= 2 ErrMin= 3.04D-02 + ErrMax= 3.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-02 BMatP= 1.99D-01 + IDIUse=3 WtCom= 6.96D-01 WtEn= 3.04D-01 + Coeff-Com: 0.290D+00 0.710D+00 + Coeff-En: 0.533D-01 0.947D+00 + Coeff: 0.218D+00 0.782D+00 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=1.68D-03 MaxDP=5.60D-02 DE=-7.90D-02 OVMax= 6.47D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -56.2155660356145 Delta-E= -0.031349045525 Rises=F Damp=F + DIIS: error= 6.92D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -56.2155660356145 IErMin= 3 ErrMin= 6.92D-03 + ErrMax= 6.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 4.41D-02 + IDIUse=3 WtCom= 9.31D-01 WtEn= 6.92D-02 + Coeff-Com: -0.320D-01 0.147D+00 0.885D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.298D-01 0.137D+00 0.893D+00 + Gap= 0.564 Goal= None Shift= 0.000 + RMSDP=2.81D-04 MaxDP=6.47D-03 DE=-3.13D-02 OVMax= 1.25D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -56.2173377546955 Delta-E= -0.001771719081 Rises=F Damp=F + DIIS: error= 4.80D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -56.2173377546955 IErMin= 4 ErrMin= 4.80D-04 + ErrMax= 4.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 2.30D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03 + Coeff-Com: 0.823D-02-0.590D-01-0.272D+00 0.132D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.819D-02-0.587D-01-0.270D+00 0.132D+01 + Gap= 0.566 Goal= None Shift= 0.000 + RMSDP=8.00D-05 MaxDP=1.90D-03 DE=-1.77D-03 OVMax= 2.72D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -56.2173585717717 Delta-E= -0.000020817076 Rises=F Damp=F + DIIS: error= 8.88D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -56.2173585717717 IErMin= 5 ErrMin= 8.88D-05 + ErrMax= 8.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 1.08D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.339D-03 0.518D-02 0.241D-01-0.297D+00 0.127D+01 + Coeff: -0.339D-03 0.518D-02 0.241D-01-0.297D+00 0.127D+01 + Gap= 0.566 Goal= None Shift= 0.000 + RMSDP=2.48D-05 MaxDP=5.33D-04 DE=-2.08D-05 OVMax= 8.00D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -56.2173595401839 Delta-E= -0.000000968412 Rises=F Damp=F + DIIS: error= 1.31D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -56.2173595401839 IErMin= 6 ErrMin= 1.31D-05 + ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 3.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D-04-0.585D-03-0.326D-02 0.649D-01-0.384D+00 0.132D+01 + Coeff: -0.229D-04-0.585D-03-0.326D-02 0.649D-01-0.384D+00 0.132D+01 + Gap= 0.566 Goal= None Shift= 0.000 + RMSDP=5.16D-06 MaxDP=1.11D-04 DE=-9.68D-07 OVMax= 1.55D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -56.2173595654557 Delta-E= -0.000000025272 Rises=F Damp=F + DIIS: error= 3.16D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -56.2173595654557 IErMin= 7 ErrMin= 3.16D-06 + ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 5.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.240D-04-0.710D-04-0.143D-03-0.684D-02 0.655D-01-0.367D+00 + Coeff-Com: 0.131D+01 + Coeff: 0.240D-04-0.710D-04-0.143D-03-0.684D-02 0.655D-01-0.367D+00 + Coeff: 0.131D+01 + Gap= 0.566 Goal= None Shift= 0.000 + RMSDP=8.76D-07 MaxDP=1.80D-05 DE=-2.53D-08 OVMax= 3.30D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -56.2173595669032 Delta-E= -0.000000001448 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -56.2173595669032 IErMin= 8 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 3.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.371D-05 0.872D-04 0.431D-03-0.613D-02 0.275D-01-0.598D-01 + Coeff-Com: -0.268D+00 0.131D+01 + Coeff: -0.371D-05 0.872D-04 0.431D-03-0.613D-02 0.275D-01-0.598D-01 + Coeff: -0.268D+00 0.131D+01 + Gap= 0.566 Goal= None Shift= 0.000 + RMSDP=2.09D-07 MaxDP=3.83D-06 DE=-1.45D-09 OVMax= 1.11D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -56.2173595670196 Delta-E= -0.000000000116 Rises=F Damp=F + DIIS: error= 1.17D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -56.2173595670196 IErMin= 9 ErrMin= 1.17D-07 + ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-13 BMatP= 3.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.132D-06-0.154D-04-0.817D-04 0.152D-02-0.767D-02 0.266D-01 + Coeff-Com: 0.214D-01-0.320D+00 0.128D+01 + Coeff: -0.132D-06-0.154D-04-0.817D-04 0.152D-02-0.767D-02 0.266D-01 + Coeff: 0.214D-01-0.320D+00 0.128D+01 + Gap= 0.566 Goal= None Shift= 0.000 + RMSDP=3.91D-08 MaxDP=1.16D-06 DE=-1.16D-10 OVMax= 9.71D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -56.2173595670211 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.91D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -56.2173595670211 IErMin=10 ErrMin= 1.91D-08 + ErrMax= 1.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-14 BMatP= 7.23D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-06 0.832D-06 0.673D-05-0.199D-03 0.105D-02-0.447D-02 + Coeff-Com: -0.797D-03 0.485D-01-0.316D+00 0.127D+01 + Coeff: 0.182D-06 0.832D-06 0.673D-05-0.199D-03 0.105D-02-0.447D-02 + Coeff: -0.797D-03 0.485D-01-0.316D+00 0.127D+01 + Gap= 0.566 Goal= None Shift= 0.000 + RMSDP=3.38D-09 MaxDP=6.40D-08 DE=-1.52D-12 OVMax= 1.26D-07 + + SCF Done: E(ROHF) = -56.2173595670 A.U. after 10 cycles + NFock= 10 Conv=0.34D-08 -V/T= 2.0014 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.613863559789D+01 PE=-1.556978791904D+02 EE= 3.143621182690D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 04:22:18 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.78D-04 + Largest core mixing into a valence orbital is 2.70D-05 + Largest valence mixing into a core orbital is 1.78D-04 + Largest core mixing into a valence orbital is 2.70D-05 + Range of M.O.s used for correlation: 2 72 + NBasis= 72 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 71 NOA= 4 NOB= 4 NVA= 67 NVB= 67 + Singles contribution to E2= -0.1507211673D-15 + Leave Link 801 at Wed Mar 27 04:22:19 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33234012 + LASXX= 340636 LTotXX= 340636 LenRXX= 698140 + LTotAB= 357504 MaxLAS= 685008 LenRXY= 0 + NonZer= 1038776 LenScr= 2162688 LnRSAI= 685008 + LnScr1= 1441792 LExtra= 0 Total= 4987628 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33234012 + LASXX= 340636 LTotXX= 340636 LenRXX= 659048 + LTotAB= 318412 MaxLAS= 685008 LenRXY= 0 + NonZer= 999684 LenScr= 2162688 LnRSAI= 685008 + LnScr1= 1441792 LExtra= 0 Total= 4948536 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7596312658D-02 E2= -0.2603301261D-01 + alpha-beta T2 = 0.4955092957D-01 E2= -0.1834896484D+00 + beta-beta T2 = 0.7596312658D-02 E2= -0.2603301261D-01 + ANorm= 0.1031864116D+01 + E2 = -0.2355556737D+00 EUMP2 = -0.56452915240683D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.56217359567D+02 E(PMP2)= -0.56452915241D+02 + Leave Link 804 at Wed Mar 27 04:22:20 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5416782. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.15553492D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.1494418D-02 conv= 1.00D-05. + RLE energy= -0.2313365495 + E3= -0.11257420D-01 EROMP3= -0.56464172660D+02 + E4(SDQ)= -0.14497552D-02 ROMP4(SDQ)= -0.56465622416D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.23125960 E(Corr)= -56.448619168 + NORM(A)= 0.10305336D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7527421D-01 conv= 1.00D-05. + RLE energy= -0.2331725361 + DE(Corr)= -0.24224526 E(CORR)= -56.459604831 Delta=-1.10D-02 + NORM(A)= 0.10310516D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5262381D-01 conv= 1.00D-05. + RLE energy= -0.2434325115 + DE(Corr)= -0.24302075 E(CORR)= -56.460380314 Delta=-7.75D-04 + NORM(A)= 0.10346906D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.4214510D-02 conv= 1.00D-05. + RLE energy= -0.2476468108 + DE(Corr)= -0.24631871 E(CORR)= -56.463678274 Delta=-3.30D-03 + NORM(A)= 0.10367246D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.9826134D-03 conv= 1.00D-05. + RLE energy= -0.2484179187 + DE(Corr)= -0.24794482 E(CORR)= -56.465304382 Delta=-1.63D-03 + NORM(A)= 0.10371176D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.2373878D-03 conv= 1.00D-05. + RLE energy= -0.2481097104 + DE(Corr)= -0.24821440 E(CORR)= -56.465573965 Delta=-2.70D-04 + NORM(A)= 0.10369775D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.4129397D-04 conv= 1.00D-05. + RLE energy= -0.2481086862 + DE(Corr)= -0.24810883 E(CORR)= -56.465468395 Delta= 1.06D-04 + NORM(A)= 0.10369776D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.1505631D-05 conv= 1.00D-05. + RLE energy= -0.2481093850 + DE(Corr)= -0.24810921 E(CORR)= -56.465468776 Delta=-3.80D-07 + NORM(A)= 0.10369785D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.2124983D-05 conv= 1.00D-05. + RLE energy= -0.2481092141 + DE(Corr)= -0.24810903 E(CORR)= -56.465468602 Delta= 1.74D-07 + NORM(A)= 0.10369788D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.2014775D-06 conv= 1.00D-05. + RLE energy= -0.2481091708 + DE(Corr)= -0.24810918 E(CORR)= -56.465468748 Delta=-1.46D-07 + NORM(A)= 0.10369788D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.9941068D-06 conv= 1.00D-05. + RLE energy= -0.2481092016 + DE(Corr)= -0.24810918 E(CORR)= -56.465468752 Delta=-3.54D-09 + NORM(A)= 0.10369788D+01 + CI/CC converged in 11 iterations to DelEn=-3.54D-09 Conv= 1.00D-07 ErrA1= 1.99D-06 Conv= 1.00D-05 + Largest amplitude= 3.57D-02 + Time for triples= 21.96 seconds. + T4(CCSD)= -0.78885777D-02 + T5(CCSD)= 0.18142477D-03 + CCSD(T)= -0.56473175905D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 04:24:23 2019, MaxMem= 33554432 cpu: 28.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) + (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) + (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) + (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) + (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) + (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.53655 -1.13727 -0.61986 -0.61986 -0.42988 + Alpha virt. eigenvalues -- 0.13635 0.21676 0.21676 0.47625 0.47625 + Alpha virt. eigenvalues -- 0.59452 0.64141 0.70612 0.70612 0.75530 + Alpha virt. eigenvalues -- 0.75530 0.78306 1.12678 1.13771 1.21487 + Alpha virt. eigenvalues -- 1.21487 1.44195 1.44195 1.59941 1.75489 + Alpha virt. eigenvalues -- 1.75489 1.78384 1.78384 1.88737 2.60586 + Alpha virt. eigenvalues -- 2.60586 2.68481 3.31690 3.47076 3.47076 + Alpha virt. eigenvalues -- 3.53737 3.54859 3.55117 3.55117 3.72546 + Alpha virt. eigenvalues -- 3.79304 3.79304 3.82419 3.82419 3.95598 + Alpha virt. eigenvalues -- 3.95598 3.98155 4.13221 4.21655 4.21655 + Alpha virt. eigenvalues -- 4.38974 4.38974 4.53119 4.53119 4.60332 + Alpha virt. eigenvalues -- 4.74963 5.04044 5.26400 5.26400 5.31067 + Alpha virt. eigenvalues -- 5.72256 5.72256 5.88387 6.18407 6.18407 + Alpha virt. eigenvalues -- 6.25507 6.27988 6.35190 6.35190 7.26009 + Alpha virt. eigenvalues -- 7.26009 13.84156 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -15.53655 -1.13727 -0.61986 -0.61986 -0.42988 + 1 1 N 1S 0.97777 -0.18745 0.00000 0.00000 -0.06165 + 2 2S -0.00779 0.45192 0.00000 0.00000 0.16282 + 3 3S 0.04237 0.11159 0.00000 0.00000 0.04805 + 4 4S 0.00155 0.23177 0.00000 0.00000 0.18688 + 5 5PX 0.00000 0.00000 0.25302 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.25302 0.00000 + 7 5PZ -0.00206 -0.04278 0.00000 0.00000 0.30014 + 8 6PX 0.00000 0.00000 0.30255 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.30255 0.00000 + 10 6PZ 0.00115 -0.06326 0.00000 0.00000 0.38471 + 11 7PX 0.00000 0.00000 0.15182 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.15182 0.00000 + 13 7PZ 0.00006 -0.01163 0.00000 0.00000 0.38417 + 14 8D 0 -0.00012 -0.00326 0.00000 0.00000 -0.00420 + 15 8D+1 0.00000 0.00000 -0.01202 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.01202 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.00918 0.00000 + 18 8D-2 0.00000 0.00000 -0.00918 0.00000 0.00000 + 19 9D 0 0.00007 -0.00441 0.00000 0.00000 -0.01727 + 20 9D+1 0.00000 0.00000 -0.01894 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.01894 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.00815 0.00000 + 23 9D-2 0.00000 0.00000 -0.00815 0.00000 0.00000 + 24 10F 0 0.00011 0.00349 0.00000 0.00000 -0.00393 + 25 10F+1 0.00000 0.00000 -0.00166 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 -0.00166 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 -0.00021 0.00000 + 28 10F-2 0.00000 0.00000 -0.00021 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 -0.00027 -0.00373 0.00000 0.00000 0.00018 + 31 2 H 1S 0.00028 0.08707 0.00000 0.16454 -0.04536 + 32 2S 0.00059 0.08449 0.00000 0.26892 -0.04638 + 33 3S -0.00018 0.00840 0.00000 0.10001 -0.02093 + 34 4PX 0.00000 0.00000 0.00553 0.00000 0.00000 + 35 4PY 0.00013 -0.00953 0.00000 -0.01466 0.00549 + 36 4PZ -0.00011 0.00361 0.00000 0.00893 0.00639 + 37 5PX 0.00000 0.00000 0.01543 0.00000 0.00000 + 38 5PY -0.00033 -0.00798 0.00000 -0.02759 0.00166 + 39 5PZ 0.00002 0.00033 0.00000 0.01410 0.01956 + 40 6D 0 0.00003 -0.00046 0.00000 -0.00190 0.00238 + 41 6D+1 0.00000 0.00000 0.00071 0.00000 0.00000 + 42 6D-1 0.00028 -0.00089 0.00000 -0.00528 -0.00190 + 43 6D+2 0.00022 -0.00122 0.00000 -0.00503 0.00112 + 44 6D-2 0.00000 0.00000 -0.00208 0.00000 0.00000 + 45 3 H 1S 0.00028 0.08707 0.14250 -0.08227 -0.04536 + 46 2S 0.00059 0.08449 0.23289 -0.13446 -0.04638 + 47 3S -0.00018 0.00840 0.08661 -0.05000 -0.02093 + 48 4PX 0.00011 -0.00826 -0.00962 0.00874 0.00475 + 49 4PY -0.00006 0.00477 0.00874 0.00048 -0.00274 + 50 4PZ -0.00011 0.00361 0.00774 -0.00447 0.00639 + 51 5PX -0.00028 -0.00691 -0.01683 0.01862 0.00143 + 52 5PY 0.00016 0.00399 0.01862 0.00467 -0.00083 + 53 5PZ 0.00002 0.00033 0.01221 -0.00705 0.01956 + 54 6D 0 0.00003 -0.00046 -0.00164 0.00095 0.00238 + 55 6D+1 0.00024 -0.00077 -0.00378 0.00260 -0.00165 + 56 6D-1 -0.00014 0.00044 0.00260 -0.00079 0.00095 + 57 6D+2 -0.00011 0.00061 0.00128 -0.00281 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0.00000 0.00000 + 66 5PY 0.00000 -0.00010 0.00000 0.00000 0.00000 + 67 5PZ 0.00000 0.00000 0.00009 0.00000 0.00000 + 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 72 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 6D-1 0.00002 + 57 6D+2 0.00000 0.00002 + 58 6D-2 0.00000 0.00000 0.00004 + 59 4 H 1S 0.00000 0.00001 0.00000 0.07343 + 60 2S 0.00000 0.00003 0.00000 0.07587 0.16322 + 61 3S 0.00000 0.00000 0.00000 0.01355 0.04508 + 62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 66 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 3S 0.02102 + 62 4PX 0.00000 0.00052 + 63 4PY 0.00000 0.00000 0.00021 + 64 4PZ 0.00000 0.00000 0.00000 0.00027 + 65 5PX 0.00000 0.00048 0.00000 0.00000 0.00136 + 66 5PY 0.00000 0.00000 0.00023 0.00000 0.00000 + 67 5PZ 0.00000 0.00000 0.00000 0.00031 0.00000 + 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 5PY 0.00077 + 67 5PZ 0.00000 0.00116 + 68 6D 0 0.00000 0.00000 0.00002 + 69 6D+1 0.00000 0.00000 0.00000 0.00005 + 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002 + 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 + 71 6D+2 0.00002 + 72 6D-2 0.00000 0.00004 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.96322 0.98161 0.98161 0.00000 + 2 2S 0.90836 0.45418 0.45418 0.00000 + 3 3S 0.19679 0.09840 0.09840 0.00000 + 4 4S 0.48424 0.24212 0.24212 0.00000 + 5 5PX 0.29521 0.14761 0.14761 0.00000 + 6 5PY 0.29521 0.14761 0.14761 0.00000 + 7 5PZ 0.39633 0.19817 0.19817 0.00000 + 8 6PX 0.53706 0.26853 0.26853 0.00000 + 9 6PY 0.53706 0.26853 0.26853 0.00000 + 10 6PZ 0.72055 0.36028 0.36028 0.00000 + 11 7PX 0.24655 0.12327 0.12327 0.00000 + 12 7PY 0.24655 0.12327 0.12327 0.00000 + 13 7PZ 0.62404 0.31202 0.31202 0.00000 + 14 8D 0 0.00027 0.00014 0.00014 0.00000 + 15 8D+1 0.00194 0.00097 0.00097 0.00000 + 16 8D-1 0.00194 0.00097 0.00097 0.00000 + 17 8D+2 0.00138 0.00069 0.00069 0.00000 + 18 8D-2 0.00138 0.00069 0.00069 0.00000 + 19 9D 0 0.00101 0.00050 0.00050 0.00000 + 20 9D+1 0.00724 0.00362 0.00362 0.00000 + 21 9D-1 0.00724 0.00362 0.00362 0.00000 + 22 9D+2 0.00304 0.00152 0.00152 0.00000 + 23 9D-2 0.00304 0.00152 0.00152 0.00000 + 24 10F 0 0.00055 0.00027 0.00027 0.00000 + 25 10F+1 0.00005 0.00003 0.00003 0.00000 + 26 10F-1 0.00005 0.00003 0.00003 0.00000 + 27 10F+2 -0.00002 -0.00001 -0.00001 0.00000 + 28 10F-2 -0.00002 -0.00001 -0.00001 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00047 0.00024 0.00024 0.00000 + 31 2 H 1S 0.26195 0.13097 0.13097 0.00000 + 32 2S 0.44519 0.22259 0.22259 0.00000 + 33 3S 0.07431 0.03715 0.03715 0.00000 + 34 4PX 0.00151 0.00075 0.00075 0.00000 + 35 4PY 0.00869 0.00434 0.00434 0.00000 + 36 4PZ 0.00430 0.00215 0.00215 0.00000 + 37 5PX 0.01204 0.00602 0.00602 0.00000 + 38 5PY 0.00672 0.00336 0.00336 0.00000 + 39 5PZ 0.02094 0.01047 0.01047 0.00000 + 40 6D 0 0.00061 0.00030 0.00030 0.00000 + 41 6D+1 0.00008 0.00004 0.00004 0.00000 + 42 6D-1 0.00180 0.00090 0.00090 0.00000 + 43 6D+2 0.00080 0.00040 0.00040 0.00000 + 44 6D-2 0.00083 0.00042 0.00042 0.00000 + 45 3 H 1S 0.26195 0.13097 0.13097 0.00000 + 46 2S 0.44519 0.22259 0.22259 0.00000 + 47 3S 0.07431 0.03715 0.03715 0.00000 + 48 4PX 0.00689 0.00345 0.00345 0.00000 + 49 4PY 0.00330 0.00165 0.00165 0.00000 + 50 4PZ 0.00430 0.00215 0.00215 0.00000 + 51 5PX 0.00805 0.00402 0.00402 0.00000 + 52 5PY 0.01071 0.00536 0.00536 0.00000 + 53 5PZ 0.02094 0.01047 0.01047 0.00000 + 54 6D 0 0.00061 0.00030 0.00030 0.00000 + 55 6D+1 0.00137 0.00069 0.00069 0.00000 + 56 6D-1 0.00051 0.00026 0.00026 0.00000 + 57 6D+2 0.00082 0.00041 0.00041 0.00000 + 58 6D-2 0.00081 0.00040 0.00040 0.00000 + 59 4 H 1S 0.26195 0.13097 0.13097 0.00000 + 60 2S 0.44519 0.22259 0.22259 0.00000 + 61 3S 0.07431 0.03715 0.03715 0.00000 + 62 4PX 0.00689 0.00345 0.00345 0.00000 + 63 4PY 0.00330 0.00165 0.00165 0.00000 + 64 4PZ 0.00430 0.00215 0.00215 0.00000 + 65 5PX 0.00805 0.00402 0.00402 0.00000 + 66 5PY 0.01071 0.00536 0.00536 0.00000 + 67 5PZ 0.02094 0.01047 0.01047 0.00000 + 68 6D 0 0.00061 0.00030 0.00030 0.00000 + 69 6D+1 0.00137 0.00069 0.00069 0.00000 + 70 6D-1 0.00051 0.00026 0.00026 0.00000 + 71 6D+2 0.00082 0.00041 0.00041 0.00000 + 72 6D-2 0.00081 0.00040 0.00040 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 N 6.297271 0.394480 0.394480 0.394480 + 2 H 0.394480 0.533145 -0.043930 -0.043930 + 3 H 0.394480 -0.043930 0.533145 -0.043930 + 4 H 0.394480 -0.043930 -0.043930 0.533145 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 N 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.480709 0.000000 + 2 H 0.160236 0.000000 + 3 H 0.160236 0.000000 + 4 H 0.160236 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + Electronic spatial extent (au): = 26.3660 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.7126 Tot= 1.7126 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1688 YY= -6.1688 ZZ= -8.9138 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9150 YY= 0.9150 ZZ= -1.8300 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.9068 ZZZ= -1.4730 XYY= 0.0000 + XXY= -0.9068 XXZ= -0.9079 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9079 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.6541 YYYY= -9.6541 ZZZZ= -10.5027 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3788 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.2180 XXZZ= -3.4170 YYZZ= -3.4170 + XXYZ= 0.3788 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.190567219859D+01 E-N=-1.556978794112D+02 KE= 5.613863559789D+01 + Symmetry A' KE= 5.354277125705D+01 + Symmetry A" KE= 2.595864340842D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.536551 22.117942 + 2 (A1)--O -1.137265 1.778098 + 3 (E)--O -0.619856 1.297932 + 4 (E)--O -0.619856 1.297932 + 5 (A1)--O -0.429882 1.577413 + 6 (A1)--V 0.136354 0.457578 + 7 (E)--V 0.216759 0.493281 + 8 (E)--V 0.216759 0.493281 + 9 (E)--V 0.476247 0.777451 + 10 (E)--V 0.476247 0.777451 + 11 (A1)--V 0.594524 1.405765 + 12 (A1)--V 0.641412 1.368119 + 13 (E)--V 0.706118 1.335626 + 14 (E)--V 0.706118 1.335626 + 15 (E)--V 0.755304 1.322863 + 16 (E)--V 0.755304 1.322863 + 17 (A1)--V 0.783062 1.332640 + 18 (A2)--V 1.126784 1.293199 + 19 (A1)--V 1.137712 1.563101 + 20 (E)--V 1.214873 1.412532 + 21 (E)--V 1.214873 1.412532 + 22 (E)--V 1.441947 2.020767 + 23 (E)--V 1.441947 2.020767 + 24 (A1)--V 1.599409 2.378584 + 25 (E)--V 1.754885 2.402264 + 26 (E)--V 1.754885 2.402264 + 27 (E)--V 1.783844 2.154740 + 28 (E)--V 1.783844 2.154740 + 29 (A1)--V 1.887372 3.093776 + 30 (E)--V 2.605857 3.850323 + 31 (E)--V 2.605857 3.850323 + 32 (A1)--V 2.684808 3.831232 + 33 (A1)--V 3.316904 3.990836 + 34 (E)--V 3.470758 4.135513 + 35 (E)--V 3.470758 4.135513 + 36 (A2)--V 3.537367 3.981436 + 37 (A1)--V 3.548593 7.085644 + 38 (E)--V 3.551171 4.025684 + 39 (E)--V 3.551171 4.025684 + 40 (A2)--V 3.725458 4.227040 + 41 (E)--V 3.793039 4.347908 + 42 (E)--V 3.793039 4.347908 + 43 (E)--V 3.824188 5.978847 + 44 (E)--V 3.824188 5.978847 + 45 (E)--V 3.955985 4.442569 + 46 (E)--V 3.955985 4.442569 + 47 (A1)--V 3.981550 4.559441 + 48 (A1)--V 4.132209 4.747876 + 49 (E)--V 4.216553 5.094464 + 50 (E)--V 4.216553 5.094464 + 51 (E)--V 4.389740 5.010217 + 52 (E)--V 4.389740 5.010217 + 53 (E)--V 4.531186 5.295579 + 54 (E)--V 4.531186 5.295579 + 55 (A2)--V 4.603323 4.967161 + 56 (A1)--V 4.749629 7.146243 + 57 (A1)--V 5.040436 5.851558 + 58 (E)--V 5.263997 6.722791 + 59 (E)--V 5.263997 6.722791 + 60 (A1)--V 5.310669 7.535864 + 61 (E)--V 5.722558 7.355845 + 62 (E)--V 5.722558 7.355845 + 63 (A1)--V 5.883871 7.576111 + 64 (E)--V 6.184072 7.104968 + 65 (E)--V 6.184072 7.104968 + 66 (A1)--V 6.255071 7.315237 + 67 (A2)--V 6.279879 6.991950 + 68 (E)--V 6.351899 7.504319 + 69 (E)--V 6.351899 7.504319 + 70 (E)--V 7.260092 8.912402 + 71 (E)--V 7.260092 8.912402 + 72 (A1)--V 13.841559 32.574838 + Total kinetic energy from orbitals= 5.613863559789D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 04:24:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H3N1\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1.01719433 + ,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.01719433, + 2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-56.21 + 73596\MP2=-56.4529152\MP3=-56.4641727\PUHF=-56.2173596\PMP2-0=-56.4529 + 152\MP4SDQ=-56.4656224\CCSD=-56.4654688\CCSD(T)=-56.4731759\RMSD=3.379 + e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ + + + ON A CLEAR DISK YOU CAN SEEK FOREVER. + Job cpu time: 0 days 0 hours 0 minutes 31.5 seconds. + File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 04:24:23 2019. diff --git a/G09/Molecules/VTZ/NH3.xyz b/G09/Molecules/VTZ/NH3.xyz new file mode 100644 index 0000000..783f042 --- /dev/null +++ b/G09/Molecules/VTZ/NH3.xyz @@ -0,0 +1,9 @@ +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/G09/Molecules/VTZ/NO.inp b/G09/Molecules/VTZ/NO.inp new file mode 100644 index 0000000..e4234be --- /dev/null +++ b/G09/Molecules/VTZ/NO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +N +O,1,r + +r=1.15122729 diff --git a/G09/Molecules/VTZ/NO.out b/G09/Molecules/VTZ/NO.out new file mode 100644 index 0000000..9d4bd07 --- /dev/null +++ b/G09/Molecules/VTZ/NO.out @@ -0,0 +1,2906 @@ + Entering Gaussian System, Link 0=g09 + Input=NO.inp + Output=NO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193052.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193053. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 04:24:23 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + O 1 r + Variables: + r 1.15123 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 16 + AtmWgt= 14.0030740 15.9949146 + NucSpn= 2 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 0.0000000 + AtZNuc= 7.0000000 8.0000000 + Leave Link 101 at Wed Mar 27 04:24:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.151227 + --------------------------------------------------------------------- + Stoichiometry NO(2) + Framework group C*V[C*(NO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 -0.613988 + 2 8 0 0.000000 0.000000 0.537239 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829 + Leave Link 202 at Wed Mar 27 04:24:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 52 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.160268957229 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.160268957229 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.160268957229 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.160268957229 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.160268957229 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.160268957229 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -1.160268957229 + 0.1093000000D+01 0.1000000000D+01 + Atom O2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 1.015235337575 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 1.015235337575 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 1.015235337575 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.015235337575 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 1.015235337575 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.015235337575 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 1.015235337575 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 1.015235337575 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 1.015235337575 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 1.015235337575 + 0.1428000000D+01 0.1000000000D+01 + There are 32 symmetry adapted cartesian basis functions of A1 symmetry. + There are 6 symmetry adapted cartesian basis functions of A2 symmetry. + There are 16 symmetry adapted cartesian basis functions of B1 symmetry. + There are 16 symmetry adapted cartesian basis functions of B2 symmetry. + There are 26 symmetry adapted basis functions of A1 symmetry. + There are 6 symmetry adapted basis functions of A2 symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 14 symmetry adapted basis functions of B2 symmetry. + 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 25.7411581001 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 04:24:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 60 RedAO= T EigKep= 6.01D-03 NBF= 26 6 14 14 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14 + Leave Link 302 at Wed Mar 27 04:24:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 04:24:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.72D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -129.251997533034 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) + Virtual (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) + (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (PHI) (PHI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) + (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) + Leave Link 401 at Wed Mar 27 04:24:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3678645. + IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561 + LenX= 32648561 LenY= 32643220 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -129.254844804673 + DIIS: error= 4.23D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -129.254844804673 IErMin= 1 ErrMin= 4.23D-02 + ErrMax= 4.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-01 BMatP= 1.58D-01 + IDIUse=3 WtCom= 5.77D-01 WtEn= 4.23D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.185 Goal= None Shift= 0.000 + GapD= 0.185 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.24D-03 MaxDP=5.42D-02 OVMax= 4.40D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -129.270377478033 Delta-E= -0.015532673360 Rises=F Damp=T + DIIS: error= 2.24D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -129.270377478033 IErMin= 2 ErrMin= 2.24D-02 + ErrMax= 2.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-02 BMatP= 1.58D-01 + IDIUse=3 WtCom= 7.76D-01 WtEn= 2.24D-01 + Coeff-Com: -0.101D+01 0.201D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.782D+00 0.178D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=1.25D-03 MaxDP=2.30D-02 DE=-1.55D-02 OVMax= 2.64D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -129.286075364881 Delta-E= -0.015697886848 Rises=F Damp=F + DIIS: error= 1.07D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -129.286075364881 IErMin= 3 ErrMin= 1.07D-02 + ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-03 BMatP= 4.28D-02 + IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 + Coeff-Com: -0.553D+00 0.103D+01 0.520D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.493D+00 0.922D+00 0.572D+00 + Gap= 0.173 Goal= None Shift= 0.000 + RMSDP=5.39D-04 MaxDP=1.70D-02 DE=-1.57D-02 OVMax= 1.91D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -129.288553153156 Delta-E= -0.002477788275 Rises=F Damp=F + DIIS: error= 1.55D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -129.288553153156 IErMin= 4 ErrMin= 1.55D-03 + ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 4.07D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02 + Coeff-Com: -0.694D-01 0.126D+00 0.397D-01 0.904D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.683D-01 0.124D+00 0.391D-01 0.905D+00 + Gap= 0.175 Goal= None Shift= 0.000 + RMSDP=1.98D-04 MaxDP=7.06D-03 DE=-2.48D-03 OVMax= 6.73D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -129.288734477421 Delta-E= -0.000181324264 Rises=F Damp=F + DIIS: error= 1.68D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -129.288734477421 IErMin= 4 ErrMin= 1.55D-03 + ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-05 BMatP= 5.43D-05 + IDIUse=3 WtCom= 1.96D-01 WtEn= 8.04D-01 + Coeff-Com: 0.136D-01-0.220D-01-0.165D+00 0.131D-02 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.268D-02-0.431D-02-0.324D-01 0.257D-03 0.103D+01 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=1.41D-04 MaxDP=4.08D-03 DE=-1.81D-04 OVMax= 5.20D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -129.288828776252 Delta-E= -0.000094298831 Rises=F Damp=F + DIIS: error= 4.03D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -129.288828776252 IErMin= 6 ErrMin= 4.03D-04 + ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-06 BMatP= 5.43D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 + Coeff-Com: 0.291D-01-0.557D-01 0.819D-01-0.174D+00-0.313D+00 0.143D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.290D-01-0.555D-01 0.815D-01-0.174D+00-0.312D+00 0.143D+01 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=1.01D-04 MaxDP=2.42D-03 DE=-9.43D-05 OVMax= 1.59D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -129.288893825125 Delta-E= -0.000065048873 Rises=F Damp=F + DIIS: error= 4.71D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -129.288893825125 IErMin= 6 ErrMin= 4.03D-04 + ErrMax= 4.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 9.66D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 + Coeff-Com: -0.916D-02 0.181D-01-0.387D-01 0.183D+00-0.105D+00-0.406D+00 + Coeff-Com: 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.913D-02 0.180D-01-0.386D-01 0.182D+00-0.104D+00-0.404D+00 + Coeff: 0.136D+01 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=3.99D-05 MaxDP=8.34D-04 DE=-6.50D-05 OVMax= 1.56D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -129.288908491963 Delta-E= -0.000014666839 Rises=F Damp=F + DIIS: error= 3.10D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -129.288908491963 IErMin= 8 ErrMin= 3.10D-04 + ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 4.11D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 + Coeff-Com: -0.153D-01 0.306D-01-0.103D+00 0.959D-01 0.395D+00-0.967D+00 + Coeff-Com: -0.540D+00 0.210D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.153D-01 0.305D-01-0.103D+00 0.956D-01 0.393D+00-0.964D+00 + Coeff: -0.539D+00 0.210D+01 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=6.36D-05 MaxDP=1.37D-03 DE=-1.47D-05 OVMax= 2.52D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -129.288918053741 Delta-E= -0.000009561778 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -129.288918053741 IErMin= 9 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 1.48D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.355D-02-0.732D-02 0.403D-01-0.654D-01-0.114D+00 0.359D+00 + Coeff-Com: 0.387D+00-0.117D+01 0.157D+01 + Coeff: 0.355D-02-0.732D-02 0.403D-01-0.654D-01-0.114D+00 0.359D+00 + Coeff: 0.387D+00-0.117D+01 0.157D+01 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=9.99D-06 MaxDP=3.69D-04 DE=-9.56D-06 OVMax= 3.58D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -129.288918164623 Delta-E= -0.000000110882 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -129.288918164623 IErMin=10 ErrMin= 2.30D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 7.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-02-0.225D-02 0.976D-02 0.264D-03-0.380D-01 0.692D-01 + Coeff-Com: 0.181D-01-0.878D-01-0.151D+00 0.118D+01 + Coeff: 0.109D-02-0.225D-02 0.976D-02 0.264D-03-0.380D-01 0.692D-01 + Coeff: 0.181D-01-0.878D-01-0.151D+00 0.118D+01 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=2.92D-06 MaxDP=6.79D-05 DE=-1.11D-07 OVMax= 7.83D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -129.288918186621 Delta-E= -0.000000021998 Rises=F Damp=F + DIIS: error= 3.10D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -129.288918186621 IErMin=11 ErrMin= 3.10D-06 + ErrMax= 3.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 1.41D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.147D-03-0.266D-03-0.848D-03-0.142D-02 0.514D-02-0.278D-03 + Coeff-Com: -0.222D-01 0.263D-01 0.272D-01-0.261D+00 0.123D+01 + Coeff: 0.147D-03-0.266D-03-0.848D-03-0.142D-02 0.514D-02-0.278D-03 + Coeff: -0.222D-01 0.263D-01 0.272D-01-0.261D+00 0.123D+01 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=6.05D-07 MaxDP=2.34D-05 DE=-2.20D-08 OVMax= 2.34D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -129.288918186957 Delta-E= -0.000000000336 Rises=F Damp=F + DIIS: error= 1.01D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -129.288918186957 IErMin=12 ErrMin= 1.01D-06 + ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 2.67D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-04 0.341D-04 0.155D-03 0.140D-03-0.111D-02 0.655D-03 + Coeff-Com: 0.527D-02-0.110D-01 0.817D-02 0.222D-01-0.264D+00 0.124D+01 + Coeff: -0.187D-04 0.341D-04 0.155D-03 0.140D-03-0.111D-02 0.655D-03 + Coeff: 0.527D-02-0.110D-01 0.817D-02 0.222D-01-0.264D+00 0.124D+01 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=1.84D-07 MaxDP=3.54D-06 DE=-3.36D-10 OVMax= 6.95D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -129.288918187041 Delta-E= -0.000000000085 Rises=F Damp=F + DIIS: error= 9.63D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -129.288918187041 IErMin=13 ErrMin= 9.63D-08 + ErrMax= 9.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-13 BMatP= 2.59D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-05 0.259D-05-0.247D-04 0.767D-05 0.110D-03-0.178D-03 + Coeff-Com: -0.335D-03 0.998D-03-0.160D-02-0.388D-03 0.274D-01-0.155D+00 + Coeff-Com: 0.113D+01 + Coeff: -0.118D-05 0.259D-05-0.247D-04 0.767D-05 0.110D-03-0.178D-03 + Coeff: -0.335D-03 0.998D-03-0.160D-02-0.388D-03 0.274D-01-0.155D+00 + Coeff: 0.113D+01 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=1.86D-08 MaxDP=5.38D-07 DE=-8.47D-11 OVMax= 5.74D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -129.288918187042 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.50D-09 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -129.288918187042 IErMin=14 ErrMin= 4.50D-09 + ErrMax= 4.50D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-16 BMatP= 2.10D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D-06 0.413D-06 0.112D-05-0.679D-06-0.400D-05 0.465D-05 + Coeff-Com: 0.227D-04-0.390D-04 0.100D-03-0.464D-04-0.231D-02 0.117D-01 + Coeff-Com: -0.143D+00 0.113D+01 + Coeff: -0.229D-06 0.413D-06 0.112D-05-0.679D-06-0.400D-05 0.465D-05 + Coeff: 0.227D-04-0.390D-04 0.100D-03-0.464D-04-0.231D-02 0.117D-01 + Coeff: -0.143D+00 0.113D+01 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=7.18D-10 MaxDP=1.51D-08 DE=-2.56D-13 OVMax= 3.03D-08 + + SCF Done: E(ROHF) = -129.288918187 A.U. after 14 cycles + NFock= 14 Conv=0.72D-09 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.290717480597D+02 PE=-3.568073974224D+02 EE= 7.270557307564D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 04:24:25 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.72D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.86D-04 + Largest core mixing into a valence orbital is 3.10D-05 + Largest valence mixing into a core orbital is 2.10D-04 + Largest core mixing into a valence orbital is 4.18D-05 + Range of M.O.s used for correlation: 3 60 + NBasis= 60 NAE= 8 NBE= 7 NFC= 2 NFV= 0 + NROrb= 58 NOA= 6 NOB= 5 NVA= 52 NVB= 53 + Singles contribution to E2= -0.4646837633D-02 + Leave Link 801 at Wed Mar 27 04:24:26 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 6 LenV= 33264925 + LASXX= 136955 LTotXX= 136955 LenRXX= 136955 + LTotAB= 147430 MaxLAS= 864780 LenRXY= 864780 + NonZer= 923244 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2967815 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33264925 + LASXX= 116060 LTotXX= 116060 LenRXX= 720650 + LTotAB= 100102 MaxLAS= 720650 LenRXY= 100102 + NonZer= 769370 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2393616 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1343356689D-01 E2= -0.5343986489D-01 + alpha-beta T2 = 0.8122320288D-01 E2= -0.2987192336D+00 + beta-beta T2 = 0.1730004840D-01 E2= -0.5344735622D-01 + ANorm= 0.1055597195D+01 + E2 = -0.4102532924D+00 EUMP2 = -0.12969917147943D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.12928891819D+03 E(PMP2)= -0.12969917148D+03 + Leave Link 804 at Wed Mar 27 04:24:27 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3622503. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + MP4(R+Q)= -0.44715364D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.0143958D-02 conv= 1.00D-05. + RLE energy= -0.4013806510 + E3= 0.94343820D-02 EROMP3= -0.12968973710D+03 + E4(SDQ)= -0.11545947D-01 ROMP4(SDQ)= -0.12970128304D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.40117987 E(Corr)= -129.69009805 + NORM(A)= 0.10524054D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.2579736D-01 conv= 1.00D-05. + RLE energy= -0.3991041719 + DE(Corr)= -0.39128035 E(CORR)= -129.68019853 Delta= 9.90D-03 + NORM(A)= 0.10515583D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.2359679D-01 conv= 1.00D-05. + RLE energy= -0.4042594304 + DE(Corr)= -0.39529101 E(CORR)= -129.68420920 Delta=-4.01D-03 + NORM(A)= 0.10541185D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.1729422D-01 conv= 1.00D-05. + RLE energy= -0.4096211567 + DE(Corr)= -0.39952341 E(CORR)= -129.68844160 Delta=-4.23D-03 + NORM(A)= 0.10629788D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 6.4561412D-02 conv= 1.00D-05. + RLE energy= -0.4092761842 + DE(Corr)= -0.41139131 E(CORR)= -129.70030949 Delta=-1.19D-02 + NORM(A)= 0.10619181D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1262265D-02 conv= 1.00D-05. + RLE energy= -0.4090740327 + DE(Corr)= -0.40936649 E(CORR)= -129.69828468 Delta= 2.02D-03 + NORM(A)= 0.10617835D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.0369489D-03 conv= 1.00D-05. + RLE energy= -0.4090283308 + DE(Corr)= -0.40903419 E(CORR)= -129.69795238 Delta= 3.32D-04 + NORM(A)= 0.10618123D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 9.7198652D-04 conv= 1.00D-05. + RLE energy= -0.4090458622 + DE(Corr)= -0.40905327 E(CORR)= -129.69797146 Delta=-1.91D-05 + NORM(A)= 0.10618144D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.5889917D-04 conv= 1.00D-05. + RLE energy= -0.4090417601 + DE(Corr)= -0.40903795 E(CORR)= -129.69795614 Delta= 1.53D-05 + NORM(A)= 0.10618160D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.2850048D-04 conv= 1.00D-05. + RLE energy= -0.4090425349 + DE(Corr)= -0.40904249 E(CORR)= -129.69796068 Delta=-4.54D-06 + NORM(A)= 0.10618151D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 5.1169113D-05 conv= 1.00D-05. + RLE energy= -0.4090420449 + DE(Corr)= -0.40904157 E(CORR)= -129.69795976 Delta= 9.22D-07 + NORM(A)= 0.10618158D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.1826389D-05 conv= 1.00D-05. + RLE energy= -0.4090423495 + DE(Corr)= -0.40904244 E(CORR)= -129.69796063 Delta=-8.75D-07 + NORM(A)= 0.10618158D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 9.6815337D-06 conv= 1.00D-05. + RLE energy= -0.4090424937 + DE(Corr)= -0.40904232 E(CORR)= -129.69796051 Delta= 1.23D-07 + NORM(A)= 0.10618161D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.8753448D-06 conv= 1.00D-05. + RLE energy= -0.4090424266 + DE(Corr)= -0.40904242 E(CORR)= -129.69796061 Delta=-1.01D-07 + NORM(A)= 0.10618162D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.5287377D-06 conv= 1.00D-05. + RLE energy= -0.4090424683 + DE(Corr)= -0.40904245 E(CORR)= -129.69796064 Delta=-3.16D-08 + NORM(A)= 0.10618162D+01 + CI/CC converged in 15 iterations to DelEn=-3.16D-08 Conv= 1.00D-07 ErrA1= 2.53D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 6 9 8 -0.110964D+00 + Largest amplitude= 1.11D-01 + Time for triples= 53.15 seconds. + T4(CCSD)= -0.20489867D-01 + T5(CCSD)= 0.15096019D-02 + CCSD(T)= -0.12971694091D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 60.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A) + Virtual (?A) (SG) (?A) (?A) (SG) (SG) (?A) (?A) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) + (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (PHI) (PHI) (SG) (PI) (PI) (?B) (?B) (?B) (PI) + (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) + (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.69882 -15.73382 -1.61239 -0.96293 -0.77537 + Alpha occ. eigenvalues -- -0.69982 -0.65609 -0.41051 + Alpha virt. eigenvalues -- 0.08930 0.37701 0.57043 0.60287 0.61423 + Alpha virt. eigenvalues -- 0.70946 0.78663 0.81623 0.83345 1.13539 + Alpha virt. eigenvalues -- 1.13551 1.34598 1.37258 1.40257 1.79435 + Alpha virt. eigenvalues -- 1.79460 1.91660 2.28717 2.29611 2.52597 + Alpha virt. 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0.00115 0.00058 0.00058 0.00000 + 56 10F-1 0.00135 0.00084 0.00051 0.00033 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.525032 0.376760 + 2 O 0.376760 7.721449 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 0.968730 -0.215382 + 2 O -0.215382 0.462033 + Mulliken charges and spin densities: + 1 2 + 1 N 0.098208 0.753349 + 2 O -0.098208 0.246651 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.098208 0.753349 + 2 O -0.098208 0.246651 + Electronic spatial extent (au): = 41.0331 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.3060 Tot= 0.3060 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.6082 YY= -10.6000 ZZ= -11.2171 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.8669 YY= -0.1249 ZZ= -0.7420 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2701 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.3010 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.6480 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -7.1573 YYYY= -8.2713 ZZZZ= -30.0912 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.5713 XXZZ= -5.7788 YYZZ= -6.6864 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.574115810010D+01 E-N=-3.568073974539D+02 KE= 1.290717480597D+02 + Symmetry A1 KE= 1.184337577239D+02 + Symmetry A2 KE= 3.583983388597D-36 + Symmetry B1 KE= 3.925313300092D+00 + Symmetry B2 KE= 6.712677035685D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.698819 29.199064 + 2 O -15.733822 22.138388 + 3 O -1.612386 2.810894 + 4 O -0.962931 2.809034 + 5 O -0.775365 2.259499 + 6 O -0.699819 2.136018 + 7 O -0.656091 1.962657 + 8 O -0.410510 2.440640 + 9 V 0.089302 1.983244 + 10 V 0.377011 0.984888 + 11 V 0.570433 1.312497 + 12 V 0.602868 1.487480 + 13 V 0.614226 1.603093 + 14 V 0.709455 1.704197 + 15 V 0.786626 1.706084 + 16 V 0.816225 1.966882 + 17 V 0.833450 3.613282 + 18 V 1.135387 1.618822 + 19 V 1.135514 1.617970 + 20 V 1.345975 2.071611 + 21 V 1.372583 2.083523 + 22 V 1.402572 2.769495 + 23 V 1.794347 2.365137 + 24 V 1.794599 2.365212 + 25 V 1.916598 3.604758 + 26 V 2.287167 3.097212 + 27 V 2.296108 3.089222 + 28 V 2.525969 4.064653 + 29 V 3.204943 7.162797 + 30 V 3.239644 7.251616 + 31 V 3.469206 6.926272 + 32 V 4.003367 8.555544 + 33 V 4.020579 8.599070 + 34 V 4.128045 4.986849 + 35 V 4.128085 4.990054 + 36 V 4.131675 4.904868 + 37 V 4.131677 4.904795 + 38 V 4.326903 9.575266 + 39 V 4.468649 6.507359 + 40 V 4.468899 6.482112 + 41 V 4.717015 7.610743 + 42 V 4.761834 6.654839 + 43 V 4.762416 6.656577 + 44 V 5.128513 6.577050 + 45 V 5.130277 6.565670 + 46 V 5.217436 7.274857 + 47 V 5.500735 6.460509 + 48 V 5.500736 6.460497 + 49 V 5.987847 7.092001 + 50 V 5.987916 7.092543 + 51 V 6.679820 9.265855 + 52 V 6.679870 9.266005 + 53 V 6.786306 11.295600 + 54 V 6.911457 9.550023 + 55 V 6.914367 9.548705 + 56 V 7.386179 8.911128 + 57 V 7.398152 8.906256 + 58 V 7.529868 20.685399 + 59 V 7.639648 12.270141 + 60 V 13.993261 33.337142 + Total kinetic energy from orbitals= 1.315123884128D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.019711 2.016596 -0.996885 + 2 Atom -0.673816 1.249526 -0.575710 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0197 -39.328 -14.033 -13.118 1.0000 0.0000 0.0000 + 1 N(14) Bbb -0.9969 -38.448 -13.719 -12.825 0.0000 0.0000 1.0000 + Bcc 2.0166 77.776 27.752 25.943 0.0000 1.0000 0.0000 + + Baa -0.6738 48.757 17.398 16.264 1.0000 0.0000 0.0000 + 2 O(17) Bbb -0.5757 41.658 14.865 13.896 0.0000 0.0000 1.0000 + Bcc 1.2495 -90.415 -32.262 -30.159 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\N1O1(2)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\N\O,1,1.15122729\\Ve + rsion=ES64L-G09RevD.01\HF=-129.2889182\MP2=-129.6991715\MP3=-129.68973 + 71\PUHF=-129.2889182\PMP2-0=-129.6991715\MP4SDQ=-129.701283\CCSD=-129. + 6979606\CCSD(T)=-129.7169409\RMSD=7.178e-10\PG=C*V [C*(N1O1)]\\@ + + + I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS + ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. + + -- COLIN FLETCHER + Job cpu time: 0 days 0 hours 1 minutes 3.5 seconds. + File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 04:29:26 2019. diff --git a/G09/Molecules/VTZ/NO.xyz b/G09/Molecules/VTZ/NO.xyz new file mode 100644 index 0000000..1f86f39 --- /dev/null +++ b/G09/Molecules/VTZ/NO.xyz @@ -0,0 +1,5 @@ +0,2 +N +O,1,r + +r=1.15122729 diff --git a/G09/Molecules/VTZ/Na2.inp b/G09/Molecules/VTZ/Na2.inp new file mode 100644 index 0000000..9660651 --- /dev/null +++ b/G09/Molecules/VTZ/Na2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Molecules/VTZ/Na2.out b/G09/Molecules/VTZ/Na2.out new file mode 100644 index 0000000..b0eef62 --- /dev/null +++ b/G09/Molecules/VTZ/Na2.out @@ -0,0 +1,3488 @@ + Entering Gaussian System, Link 0=g09 + Input=Na2.inp + Output=Na2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193065.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193066. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 04:29:26 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Na 1 R + Variables: + R 3.01496 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 23 + AtmWgt= 22.9897697 22.9897697 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 10.4000000 + NMagM= 2.2175200 2.2175200 + AtZNuc= 11.0000000 11.0000000 + Leave Link 101 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 11 0 0.000000 0.000000 3.014958 + --------------------------------------------------------------------- + Stoichiometry Na2 + Framework group D*H[C*(Na.Na)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 1.507479 + 2 11 0 0.000000 0.000000 -1.507479 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086 + Leave Link 202 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 26 primitive shells out of 130 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022 + 0.4230000000D+06 0.1806633663D-04 + 0.6334000000D+05 0.1404653610D-03 + 0.1441000000D+05 0.7386234306D-03 + 0.4077000000D+04 0.3112606613D-02 + 0.1328000000D+04 0.1121093439D-01 + 0.4786000000D+03 0.3529193050D-01 + 0.1862000000D+03 0.9601527433D-01 + 0.7692000000D+02 0.2137976842D+00 + 0.3332000000D+02 0.3488089869D+00 + 0.1500000000D+02 0.3247361511D+00 + 0.6869000000D+01 0.1126787738D+00 + 0.2683000000D+01 0.6708051710D-02 + Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022 + 0.1441000000D+05 0.1412362109D-05 + 0.1328000000D+04 -0.1329351083D-05 + 0.4786000000D+03 -0.2421566066D-03 + 0.1862000000D+03 -0.1498404072D-02 + 0.7692000000D+02 -0.9903755099D-02 + 0.3332000000D+02 -0.3757682336D-01 + 0.1500000000D+02 -0.1008063813D+00 + 0.6869000000D+01 -0.1978746630D-01 + 0.2683000000D+01 0.4137681560D+00 + 0.1109000000D+01 0.6841266772D+00 + Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022 + 0.1328000000D+04 0.3268366361D-05 + 0.4786000000D+03 -0.8866438771D-05 + 0.7692000000D+02 -0.2997176206D-03 + 0.3332000000D+02 -0.5982616368D-03 + 0.1500000000D+02 -0.2569340336D-02 + 0.6869000000D+01 0.9374788683D-03 + 0.2683000000D+01 -0.1634511811D-02 + 0.1109000000D+01 -0.2472541237D-01 + 0.6015000000D-01 0.1007247249D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022 + 0.4540000000D+00 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022 + 0.2382000000D-01 0.1000000000D+01 + Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 2.848722839022 + 0.2433000000D+03 0.2245300678D-02 + 0.5739000000D+02 0.1741063875D-01 + 0.1810000000D+02 0.7746117816D-01 + 0.6575000000D+01 0.2192470596D+00 + 0.2521000000D+01 0.3787666021D+00 + 0.9607000000D+00 0.3952199963D+00 + 0.3512000000D+00 0.1605649911D+00 + Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 2.848722839022 + 0.5739000000D+02 -0.1016218231D-03 + 0.1810000000D+02 -0.4568732466D-03 + 0.6575000000D+01 -0.4473652440D-02 + 0.2521000000D+01 -0.5107454228D-02 + 0.9607000000D+00 -0.3275057616D-01 + 0.3512000000D+00 -0.1846024484D-01 + 0.9827000000D-01 0.1019243986D+01 + Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.848722839022 + 0.3734000000D-01 0.1000000000D+01 + Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.848722839022 + 0.1500000000D-01 0.1000000000D+01 + Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.848722839022 + 0.1367000000D+00 0.1000000000D+01 + Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.848722839022 + 0.6360000000D-01 0.1000000000D+01 + Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 2.848722839022 + 0.1397000000D+00 0.1000000000D+01 + Atom Na2 Shell 13 S 12 bf 35 - 35 0.000000000000 0.000000000000 -2.848722839022 + 0.4230000000D+06 0.1806633663D-04 + 0.6334000000D+05 0.1404653610D-03 + 0.1441000000D+05 0.7386234306D-03 + 0.4077000000D+04 0.3112606613D-02 + 0.1328000000D+04 0.1121093439D-01 + 0.4786000000D+03 0.3529193050D-01 + 0.1862000000D+03 0.9601527433D-01 + 0.7692000000D+02 0.2137976842D+00 + 0.3332000000D+02 0.3488089869D+00 + 0.1500000000D+02 0.3247361511D+00 + 0.6869000000D+01 0.1126787738D+00 + 0.2683000000D+01 0.6708051710D-02 + Atom Na2 Shell 14 S 10 bf 36 - 36 0.000000000000 0.000000000000 -2.848722839022 + 0.1441000000D+05 0.1412362109D-05 + 0.1328000000D+04 -0.1329351083D-05 + 0.4786000000D+03 -0.2421566066D-03 + 0.1862000000D+03 -0.1498404072D-02 + 0.7692000000D+02 -0.9903755099D-02 + 0.3332000000D+02 -0.3757682336D-01 + 0.1500000000D+02 -0.1008063813D+00 + 0.6869000000D+01 -0.1978746630D-01 + 0.2683000000D+01 0.4137681560D+00 + 0.1109000000D+01 0.6841266772D+00 + Atom Na2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -2.848722839022 + 0.1328000000D+04 0.3268366361D-05 + 0.4786000000D+03 -0.8866438771D-05 + 0.7692000000D+02 -0.2997176206D-03 + 0.3332000000D+02 -0.5982616368D-03 + 0.1500000000D+02 -0.2569340336D-02 + 0.6869000000D+01 0.9374788683D-03 + 0.2683000000D+01 -0.1634511811D-02 + 0.1109000000D+01 -0.2472541237D-01 + 0.6015000000D-01 0.1007247249D+01 + Atom Na2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.848722839022 + 0.4540000000D+00 0.1000000000D+01 + Atom Na2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -2.848722839022 + 0.2382000000D-01 0.1000000000D+01 + Atom Na2 Shell 18 P 7 bf 40 - 42 0.000000000000 0.000000000000 -2.848722839022 + 0.2433000000D+03 0.2245300678D-02 + 0.5739000000D+02 0.1741063875D-01 + 0.1810000000D+02 0.7746117816D-01 + 0.6575000000D+01 0.2192470596D+00 + 0.2521000000D+01 0.3787666021D+00 + 0.9607000000D+00 0.3952199963D+00 + 0.3512000000D+00 0.1605649911D+00 + Atom Na2 Shell 19 P 7 bf 43 - 45 0.000000000000 0.000000000000 -2.848722839022 + 0.5739000000D+02 -0.1016218231D-03 + 0.1810000000D+02 -0.4568732466D-03 + 0.6575000000D+01 -0.4473652440D-02 + 0.2521000000D+01 -0.5107454228D-02 + 0.9607000000D+00 -0.3275057616D-01 + 0.3512000000D+00 -0.1846024484D-01 + 0.9827000000D-01 0.1019243986D+01 + Atom Na2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -2.848722839022 + 0.3734000000D-01 0.1000000000D+01 + Atom Na2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -2.848722839022 + 0.1500000000D-01 0.1000000000D+01 + Atom Na2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -2.848722839022 + 0.1367000000D+00 0.1000000000D+01 + Atom Na2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -2.848722839022 + 0.6360000000D-01 0.1000000000D+01 + Atom Na2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -2.848722839022 + 0.1397000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 9 symmetry adapted cartesian basis functions of B2G symmetry. + There are 9 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 18 symmetry adapted cartesian basis functions of B1U symmetry. + There are 9 symmetry adapted cartesian basis functions of B2U symmetry. + There are 9 symmetry adapted cartesian basis functions of B3U symmetry. + There are 15 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 15 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 68 basis functions, 206 primitive gaussians, 78 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 21.2375873045 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 68 RedAO= T EigKep= 1.69D-03 NBF= 15 3 8 8 3 15 8 8 + NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8 + Leave Link 302 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -323.319947723979 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) + (PIG) (PIG) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) + (PIU) (DLTG) (DLTG) (SGG) (PHIU) (PHIU) (DLTU) + (DLTU) (DLTG) (DLTG) (PHIG) (PHIG) (PIG) (PIG) + (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) + (SGU) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4819144. + IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873 + LenX= 32790873 LenY= 32784348 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -323.686703236245 + DIIS: error= 5.44D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -323.686703236245 IErMin= 1 ErrMin= 5.44D-02 + ErrMax= 5.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-02 BMatP= 6.74D-02 + IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.183 Goal= None Shift= 0.000 + GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.21D-03 MaxDP=7.56D-02 OVMax= 6.96D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -323.700034018761 Delta-E= -0.013330782517 Rises=F Damp=T + DIIS: error= 2.70D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -323.700034018761 IErMin= 2 ErrMin= 2.70D-02 + ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-02 BMatP= 6.74D-02 + IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01 + Coeff-Com: -0.988D+00 0.199D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.721D+00 0.172D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=2.86D-03 MaxDP=4.93D-02 DE=-1.33D-02 OVMax= 2.33D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -323.714434246658 Delta-E= -0.014400227897 Rises=F Damp=F + DIIS: error= 1.25D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -323.714434246658 IErMin= 3 ErrMin= 1.25D-03 + ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 1.68D-02 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 + Coeff-Com: 0.334D+00-0.677D+00 0.134D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.330D+00-0.669D+00 0.134D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=5.30D-04 MaxDP=1.36D-02 DE=-1.44D-02 OVMax= 1.44D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -323.714554321247 Delta-E= -0.000120074589 Rises=F Damp=F + DIIS: error= 1.89D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -323.714554321247 IErMin= 4 ErrMin= 1.89D-04 + ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 1.71D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 + Coeff-Com: -0.882D-01 0.180D+00-0.463D+00 0.137D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.880D-01 0.179D+00-0.462D+00 0.137D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=1.48D-04 MaxDP=3.79D-03 DE=-1.20D-04 OVMax= 3.56D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -323.714559793710 Delta-E= -0.000005472463 Rises=F Damp=F + DIIS: error= 1.59D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -323.714559793710 IErMin= 5 ErrMin= 1.59D-05 + ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 6.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.798D-02-0.163D-01 0.440D-01-0.181D+00 0.115D+01 + Coeff: 0.798D-02-0.163D-01 0.440D-01-0.181D+00 0.115D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=1.33D-05 MaxDP=3.38D-04 DE=-5.47D-06 OVMax= 3.48D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -323.714559858896 Delta-E= -0.000000065186 Rises=F Damp=F + DIIS: error= 5.33D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -323.714559858896 IErMin= 6 ErrMin= 5.33D-06 + ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-10 BMatP= 6.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.261D-02 0.532D-02-0.167D-01 0.826D-01-0.657D+00 0.159D+01 + Coeff: -0.261D-02 0.532D-02-0.167D-01 0.826D-01-0.657D+00 0.159D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=3.19D-06 MaxDP=6.85D-05 DE=-6.52D-08 OVMax= 1.36D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -323.714559865001 Delta-E= -0.000000006105 Rises=F Damp=F + DIIS: error= 6.51D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -323.714559865001 IErMin= 7 ErrMin= 6.51D-07 + ErrMax= 6.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 6.09D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.535D-03-0.109D-02 0.345D-02-0.186D-01 0.159D+00-0.441D+00 + Coeff-Com: 0.130D+01 + Coeff: 0.535D-03-0.109D-02 0.345D-02-0.186D-01 0.159D+00-0.441D+00 + Coeff: 0.130D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=3.27D-06 DE=-6.11D-09 OVMax= 1.43D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -323.714559865069 Delta-E= -0.000000000068 Rises=F Damp=F + DIIS: error= 8.23D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -323.714559865069 IErMin= 8 ErrMin= 8.23D-08 + ErrMax= 8.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 6.52D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D-03 0.254D-03-0.781D-03 0.428D-02-0.367D-01 0.105D+00 + Coeff-Com: -0.378D+00 0.131D+01 + Coeff: -0.125D-03 0.254D-03-0.781D-03 0.428D-02-0.367D-01 0.105D+00 + Coeff: -0.378D+00 0.131D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=5.62D-08 MaxDP=9.63D-07 DE=-6.78D-11 OVMax= 1.98D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -323.714559865071 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.20D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -323.714559865071 IErMin= 9 ErrMin= 1.20D-08 + ErrMax= 1.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-15 BMatP= 1.24D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.900D-05-0.182D-04 0.504D-04-0.273D-03 0.220D-02-0.729D-02 + Coeff-Com: 0.333D-01-0.266D+00 0.124D+01 + Coeff: 0.900D-05-0.182D-04 0.504D-04-0.273D-03 0.220D-02-0.729D-02 + Coeff: 0.333D-01-0.266D+00 0.124D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=8.72D-09 MaxDP=1.23D-07 DE=-1.88D-12 OVMax= 3.75D-07 + + SCF Done: E(ROHF) = -323.714559865 A.U. after 9 cycles + NFock= 9 Conv=0.87D-08 -V/T= 1.9999 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.237493536632D+02 PE=-8.222639737682D+02 EE= 1.535624729354D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 04:29:28 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.40D-04 + Largest core mixing into a valence orbital is 7.64D-05 + Largest valence mixing into a core orbital is 2.40D-04 + Largest core mixing into a valence orbital is 7.64D-05 + Range of M.O.s used for correlation: 11 68 + NBasis= 68 NAE= 11 NBE= 11 NFC= 10 NFV= 0 + NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57 + + **** Warning!!: The largest alpha MO coefficient is 0.10678292D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10678292D+02 + + Singles contribution to E2= -0.7931378970D-16 + Leave Link 801 at Wed Mar 27 04:29:29 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33203205 + LASXX= 12354 LTotXX= 12354 LenRXX= 25626 + LTotAB= 13272 MaxLAS= 100514 LenRXY= 0 + NonZer= 37980 LenScr= 720896 LnRSAI= 100514 + LnScr1= 720896 LExtra= 0 Total= 1567932 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 1 LenV= 33203205 + LASXX= 12354 LTotXX= 12354 LenRXX= 25124 + LTotAB= 12770 MaxLAS= 100514 LenRXY= 0 + NonZer= 37478 LenScr= 720896 LnRSAI= 100514 + LnScr1= 720896 LExtra= 0 Total= 1567430 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3369074483D-01 E2= -0.1919754986D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1016705830D+01 + E2 = -0.1919754986D-01 EUMP2 = -0.32373375741493D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.32371455987D+03 E(PMP2)= -0.32373375741D+03 + Leave Link 804 at Wed Mar 27 04:29:30 2019, MaxMem= 33554432 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4702969. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.50222199D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.3339030D-03 conv= 1.00D-05. + RLE energy= -0.0185718504 + E3= -0.43754401D-02 EROMP3= -0.32373813286D+03 + E4(SDQ)= -0.20177330D-02 ROMP4(SDQ)= -0.32374015059D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18550770E-01 E(Corr)= -323.73311064 + NORM(A)= 0.10155029D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.9357758D-02 conv= 1.00D-05. + RLE energy= -0.0188456321 + DE(Corr)= -0.22783481E-01 E(CORR)= -323.73734335 Delta=-4.23D-03 + NORM(A)= 0.10160976D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.7210389D-02 conv= 1.00D-05. + RLE energy= -0.0207528185 + DE(Corr)= -0.22932127E-01 E(CORR)= -323.73749199 Delta=-1.49D-04 + NORM(A)= 0.10207568D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.2835795D-02 conv= 1.00D-05. + RLE energy= -0.0746611342 + DE(Corr)= -0.23897312E-01 E(CORR)= -323.73845718 Delta=-9.65D-04 + NORM(A)= 0.14823595D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7852453D-01 conv= 1.00D-05. + RLE energy= -0.0335219913 + DE(Corr)= -0.45834287E-01 E(CORR)= -323.76039415 Delta=-2.19D-02 + NORM(A)= 0.10775298D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.3118759D-02 conv= 1.00D-05. + RLE energy= -0.0264894888 + DE(Corr)= -0.30378851E-01 E(CORR)= -323.74493872 Delta= 1.55D-02 + NORM(A)= 0.10411836D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.1001472D-03 conv= 1.00D-05. + RLE energy= -0.0270692100 + DE(Corr)= -0.26907159E-01 E(CORR)= -323.74146702 Delta= 3.47D-03 + NORM(A)= 0.10438538D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0950893D-03 conv= 1.00D-05. + RLE energy= -0.0273356396 + DE(Corr)= -0.27185671E-01 E(CORR)= -323.74174554 Delta=-2.79D-04 + NORM(A)= 0.10451519D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.2584472D-04 conv= 1.00D-05. + RLE energy= -0.0273232690 + DE(Corr)= -0.27311476E-01 E(CORR)= -323.74187134 Delta=-1.26D-04 + NORM(A)= 0.10450951D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0605207D-04 conv= 1.00D-05. + RLE energy= -0.0272886269 + DE(Corr)= -0.27304927E-01 E(CORR)= -323.74186479 Delta= 6.55D-06 + NORM(A)= 0.10449323D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9217319D-05 conv= 1.00D-05. + RLE energy= -0.0272891309 + DE(Corr)= -0.27288845E-01 E(CORR)= -323.74184871 Delta= 1.61D-05 + NORM(A)= 0.10449349D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.8529189D-06 conv= 1.00D-05. + RLE energy= -0.0272889777 + DE(Corr)= -0.27289015E-01 E(CORR)= -323.74184888 Delta=-1.70D-07 + NORM(A)= 0.10449343D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4860663D-06 conv= 1.00D-05. + RLE energy= -0.0272889944 + DE(Corr)= -0.27288989E-01 E(CORR)= -323.74184885 Delta= 2.62D-08 + NORM(A)= 0.10449344D+01 + CI/CC converged in 13 iterations to DelEn= 2.62D-08 Conv= 1.00D-07 ErrA1= 2.49D-06 Conv= 1.00D-05 + Largest amplitude= 9.84D-02 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.32374184885D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 04:29:39 2019, MaxMem= 33554432 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) + Virtual 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0.00108 0.00054 0.00054 0.00000 + 52 10D 0 0.00205 0.00102 0.00102 0.00000 + 53 10D+1 0.00006 0.00003 0.00003 0.00000 + 54 10D-1 0.00006 0.00003 0.00003 0.00000 + 55 10D+2 0.00000 0.00000 0.00000 0.00000 + 56 10D-2 0.00000 0.00000 0.00000 0.00000 + 57 11D 0 0.00194 0.00097 0.00097 0.00000 + 58 11D+1 0.00001 0.00000 0.00000 0.00000 + 59 11D-1 0.00001 0.00000 0.00000 0.00000 + 60 11D+2 0.00000 0.00000 0.00000 0.00000 + 61 11D-2 0.00000 0.00000 0.00000 0.00000 + 62 12F 0 0.00047 0.00023 0.00023 0.00000 + 63 12F+1 0.00011 0.00005 0.00005 0.00000 + 64 12F-1 0.00011 0.00005 0.00005 0.00000 + 65 12F+2 0.00000 0.00000 0.00000 0.00000 + 66 12F-2 0.00000 0.00000 0.00000 0.00000 + 67 12F+3 0.00000 0.00000 0.00000 0.00000 + 68 12F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.593184 0.406816 + 2 Na 0.406816 10.593184 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Electronic spatial extent (au): = 222.7272 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -24.7922 YY= -24.7922 ZZ= -9.8558 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.9788 YY= -4.9788 ZZ= 9.9577 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -121.0245 YYYY= -121.0245 ZZZZ= -255.0570 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -40.3415 XXZZ= -69.3445 YYZZ= -69.3445 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.123758730448D+01 E-N=-8.222639739777D+02 KE= 3.237493536632D+02 + Symmetry AG KE= 1.385657735069D+02 + Symmetry B1G KE= 8.251389334352D-36 + Symmetry B2G KE= 1.178898587097D+01 + Symmetry B3G KE= 1.178898587097D+01 + Symmetry AU KE= 4.412495444749D-35 + Symmetry B1U KE= 1.380527221819D+02 + Symmetry B2U KE= 1.177644311622D+01 + Symmetry B3U KE= 1.177644311622D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -40.464245 56.275072 + 2 (SGG)--O -40.464245 56.275073 + 3 (SGG)--O -2.784368 6.841420 + 4 (SGU)--O -2.784218 6.843744 + 5 (SGG)--O -1.506638 5.874345 + 6 (PIU)--O -1.505049 5.888222 + 7 (PIU)--O -1.505049 5.888222 + 8 (PIG)--O -1.504712 5.894493 + 9 (PIG)--O -1.504712 5.894493 + 10 (SGU)--O -1.504405 5.907545 + 11 (SGG)--O -0.167195 0.292048 + 12 (SGU)--V 0.002691 0.111978 + 13 (PIU)--V 0.021830 0.056401 + 14 (PIU)--V 0.021830 0.056401 + 15 (SGG)--V 0.031696 0.064861 + 16 (PIG)--V 0.040936 0.049982 + 17 (PIG)--V 0.040936 0.049982 + 18 (SGU)--V 0.049913 0.140927 + 19 (PIU)--V 0.086106 0.166012 + 20 (PIU)--V 0.086106 0.166012 + 21 (SGG)--V 0.089913 0.221395 + 22 (SGU)--V 0.116954 0.141673 + 23 (PIG)--V 0.122454 0.188328 + 24 (PIG)--V 0.122454 0.188328 + 25 (SGG)--V 0.122485 0.280520 + 26 (DLTG)--V 0.167798 0.184967 + 27 (DLTG)--V 0.167798 0.184967 + 28 (SGU)--V 0.188857 0.420563 + 29 (PIU)--V 0.196818 0.230637 + 30 (PIU)--V 0.196818 0.230637 + 31 (DLTU)--V 0.216611 0.234236 + 32 (DLTU)--V 0.216611 0.234236 + 33 (SGG)--V 0.263874 0.422275 + 34 (PIG)--V 0.277332 0.299737 + 35 (PIG)--V 0.277332 0.299737 + 36 (SGU)--V 0.296794 0.530074 + 37 (SGG)--V 0.307304 0.563944 + 38 (PIU)--V 0.321459 0.671619 + 39 (PIU)--V 0.321459 0.671619 + 40 (PIG)--V 0.353191 0.738361 + 41 (PIG)--V 0.353191 0.738361 + 42 (SGU)--V 0.479212 0.892969 + 43 (PIU)--V 0.503971 0.614957 + 44 (PIU)--V 0.503971 0.614957 + 45 (DLTG)--V 0.518237 0.603540 + 46 (DLTG)--V 0.518237 0.603540 + 47 (PHIU)--V 0.552310 0.598919 + 48 (PHIU)--V 0.552310 0.598919 + 49 (DLTG)--V 0.557247 0.626462 + 50 (DLTG)--V 0.557247 0.626462 + 51 (SGG)--V 0.561218 0.688659 + 52 (DLTU)--V 0.563051 0.670523 + 53 (DLTU)--V 0.563051 0.670523 + 54 (PHIG)--V 0.614755 0.665251 + 55 (PHIG)--V 0.614755 0.665251 + 56 (PIG)--V 0.625405 0.734864 + 57 (PIG)--V 0.625405 0.734864 + 58 (SGG)--V 0.662168 0.892088 + 59 (SGU)--V 0.680214 0.777330 + 60 (PIU)--V 0.688574 0.760578 + 61 (PIU)--V 0.688574 0.760578 + 62 (DLTU)--V 0.727371 0.786448 + 63 (DLTU)--V 0.727371 0.786448 + 64 (PIG)--V 0.891905 1.045686 + 65 (PIG)--V 0.891905 1.045686 + 66 (SGU)--V 1.001618 1.872225 + 67 (SGG)--V 1.845650 5.995926 + 68 (SGU)--V 2.257193 6.099894 + Total kinetic energy from orbitals= 3.237493536632D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Na(23) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 04:29:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Na2\LOOS\27-Mar-2019\0\\# + p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Versi + on=ES64L-G09RevD.01\State=1-SGG\HF=-323.7145599\MP2=-323.7337574\MP3=- + 323.7381329\PUHF=-323.7145599\PMP2-0=-323.7337574\MP4SDQ=-323.7401506\ + CCSD=-323.7418489\CCSD(T)=-323.7418489\RMSD=8.720e-09\PG=D*H [C*(Na1.N + a1)]\\@ + + + IT WAS A GAME, A VERY INTERESTING GAME ONE COULD + PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, + ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN + THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO + FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS + TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE + PHYSICIST TO DO SECOND-RATE WORK. + P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS + DIRECTIONS IN PHYSICS, 1978, P. 7 + Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 04:29:39 2019. diff --git a/G09/Molecules/VTZ/Na2.xyz b/G09/Molecules/VTZ/Na2.xyz new file mode 100644 index 0000000..ff75052 --- /dev/null +++ b/G09/Molecules/VTZ/Na2.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Molecules/VTZ/NaCl.inp b/G09/Molecules/VTZ/NaCl.inp new file mode 100644 index 0000000..5a27250 --- /dev/null +++ b/G09/Molecules/VTZ/NaCl.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/G09/Molecules/VTZ/NaCl.out b/G09/Molecules/VTZ/NaCl.out new file mode 100644 index 0000000..c2da429 --- /dev/null +++ b/G09/Molecules/VTZ/NaCl.out @@ -0,0 +1,3465 @@ + Entering Gaussian System, Link 0=g09 + Input=NaCl.inp + Output=NaCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193068.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193069. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 04:29:40 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Cl 1 NaCl + Variables: + NaCl 2.36076 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 35 + AtmWgt= 22.9897697 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 -8.1650000 + NMagM= 2.2175200 0.8218740 + AtZNuc= 11.0000000 17.0000000 + Leave Link 101 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.360764 + --------------------------------------------------------------------- + Stoichiometry ClNa + Framework group C*V[C*(NaCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 -1.433321 + 2 17 0 0.000000 0.000000 0.927443 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 + Leave Link 202 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 26 primitive shells out of 125 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981 + 0.4230000000D+06 0.1806633663D-04 + 0.6334000000D+05 0.1404653610D-03 + 0.1441000000D+05 0.7386234306D-03 + 0.4077000000D+04 0.3112606613D-02 + 0.1328000000D+04 0.1121093439D-01 + 0.4786000000D+03 0.3529193050D-01 + 0.1862000000D+03 0.9601527433D-01 + 0.7692000000D+02 0.2137976842D+00 + 0.3332000000D+02 0.3488089869D+00 + 0.1500000000D+02 0.3247361511D+00 + 0.6869000000D+01 0.1126787738D+00 + 0.2683000000D+01 0.6708051710D-02 + Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 -2.708584379981 + 0.1441000000D+05 0.1412362109D-05 + 0.1328000000D+04 -0.1329351083D-05 + 0.4786000000D+03 -0.2421566066D-03 + 0.1862000000D+03 -0.1498404072D-02 + 0.7692000000D+02 -0.9903755099D-02 + 0.3332000000D+02 -0.3757682336D-01 + 0.1500000000D+02 -0.1008063813D+00 + 0.6869000000D+01 -0.1978746630D-01 + 0.2683000000D+01 0.4137681560D+00 + 0.1109000000D+01 0.6841266772D+00 + Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 -2.708584379981 + 0.1328000000D+04 0.3268366361D-05 + 0.4786000000D+03 -0.8866438771D-05 + 0.7692000000D+02 -0.2997176206D-03 + 0.3332000000D+02 -0.5982616368D-03 + 0.1500000000D+02 -0.2569340336D-02 + 0.6869000000D+01 0.9374788683D-03 + 0.2683000000D+01 -0.1634511811D-02 + 0.1109000000D+01 -0.2472541237D-01 + 0.6015000000D-01 0.1007247249D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981 + 0.4540000000D+00 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981 + 0.2382000000D-01 0.1000000000D+01 + Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 -2.708584379981 + 0.2433000000D+03 0.2245300678D-02 + 0.5739000000D+02 0.1741063875D-01 + 0.1810000000D+02 0.7746117816D-01 + 0.6575000000D+01 0.2192470596D+00 + 0.2521000000D+01 0.3787666021D+00 + 0.9607000000D+00 0.3952199963D+00 + 0.3512000000D+00 0.1605649911D+00 + Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 -2.708584379981 + 0.5739000000D+02 -0.1016218231D-03 + 0.1810000000D+02 -0.4568732466D-03 + 0.6575000000D+01 -0.4473652440D-02 + 0.2521000000D+01 -0.5107454228D-02 + 0.9607000000D+00 -0.3275057616D-01 + 0.3512000000D+00 -0.1846024484D-01 + 0.9827000000D-01 0.1019243986D+01 + Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.708584379981 + 0.3734000000D-01 0.1000000000D+01 + Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.708584379981 + 0.1500000000D-01 0.1000000000D+01 + Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.708584379981 + 0.1367000000D+00 0.1000000000D+01 + Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.708584379981 + 0.6360000000D-01 0.1000000000D+01 + Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 -2.708584379981 + 0.1397000000D+00 0.1000000000D+01 + Atom Cl2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 1.752613422340 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 1.752613422340 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl2 Shell 15 S 8 bf 37 - 37 0.000000000000 0.000000000000 1.752613422340 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 1.752613422340 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 1.752613422340 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 1.752613422340 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 1.752613422340 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 1.752613422340 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 1.752613422340 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 1.752613422340 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 1.752613422340 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 1.752613422340 + 0.7060000000D+00 0.1000000000D+01 + There are 36 symmetry adapted cartesian basis functions of A1 symmetry. + There are 6 symmetry adapted cartesian basis functions of A2 symmetry. + There are 18 symmetry adapted cartesian basis functions of B1 symmetry. + There are 18 symmetry adapted cartesian basis functions of B2 symmetry. + There are 30 symmetry adapted basis functions of A1 symmetry. + There are 6 symmetry adapted basis functions of A2 symmetry. + There are 16 symmetry adapted basis functions of B1 symmetry. + There are 16 symmetry adapted basis functions of B2 symmetry. + 68 basis functions, 197 primitive gaussians, 78 cartesian basis functions + 14 alpha electrons 14 beta electrons + nuclear repulsion energy 41.9169936609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 68 RedAO= T EigKep= 8.76D-03 NBF= 30 6 16 16 + NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 30 6 16 16 + Leave Link 302 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.50D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -620.824408956473 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) + (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) + (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) + (PI) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4812688. + IVT= 37918 IEndB= 37918 NGot= 33554432 MDV= 32078885 + LenX= 32078885 LenY= 32072360 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -621.400748040862 + DIIS: error= 6.96D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -621.400748040862 IErMin= 1 ErrMin= 6.96D-02 + ErrMax= 6.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01 + IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.293 Goal= None Shift= 0.000 + GapD= 0.293 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.25D-03 MaxDP=7.69D-02 OVMax= 7.06D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -621.428132097085 Delta-E= -0.027384056223 Rises=F Damp=T + DIIS: error= 3.67D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -621.428132097085 IErMin= 2 ErrMin= 3.67D-02 + ErrMax= 3.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-02 BMatP= 1.66D-01 + IDIUse=3 WtCom= 6.33D-01 WtEn= 3.67D-01 + Coeff-Com: -0.949D+00 0.195D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.601D+00 0.160D+01 + Gap= 0.339 Goal= None Shift= 0.000 + RMSDP=1.81D-03 MaxDP=3.49D-02 DE=-2.74D-02 OVMax= 2.11D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -621.453475991963 Delta-E= -0.025343894878 Rises=F Damp=F + DIIS: error= 1.18D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -621.453475991963 IErMin= 3 ErrMin= 1.18D-03 + ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-05 BMatP= 4.20D-02 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 + Coeff-Com: -0.121D+00 0.239D+00 0.881D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.119D+00 0.236D+00 0.883D+00 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=9.60D-05 MaxDP=1.08D-03 DE=-2.53D-02 OVMax= 2.03D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -621.453536627745 Delta-E= -0.000060635782 Rises=F Damp=F + DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -621.453536627745 IErMin= 4 ErrMin= 1.55D-04 + ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 9.21D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 + Coeff-Com: 0.101D-01-0.223D-01-0.118D+00 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.101D-01-0.223D-01-0.117D+00 0.113D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=2.71D-05 MaxDP=3.84D-04 DE=-6.06D-05 OVMax= 9.37D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -621.453538870288 Delta-E= -0.000002242542 Rises=F Damp=F + DIIS: error= 3.25D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -621.453538870288 IErMin= 5 ErrMin= 3.25D-05 + ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 1.14D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D-03 0.367D-03 0.138D-01-0.276D+00 0.126D+01 + Coeff: 0.119D-03 0.367D-03 0.138D-01-0.276D+00 0.126D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=9.48D-06 MaxDP=1.64D-04 DE=-2.24D-06 OVMax= 3.72D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -621.453539071603 Delta-E= -0.000000201315 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -621.453539071603 IErMin= 6 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 6.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.344D-03 0.844D-03 0.661D-02-0.717D-01 0.544D-01 0.101D+01 + Coeff: -0.344D-03 0.844D-03 0.661D-02-0.717D-01 0.544D-01 0.101D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=2.33D-06 MaxDP=4.45D-05 DE=-2.01D-07 OVMax= 9.39D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -621.453539082534 Delta-E= -0.000000010931 Rises=F Damp=F + DIIS: error= 2.05D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -621.453539082534 IErMin= 7 ErrMin= 2.05D-06 + ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.122D-03-0.309D-03-0.225D-02 0.303D-01-0.934D-01-0.150D+00 + Coeff-Com: 0.122D+01 + Coeff: 0.122D-03-0.309D-03-0.225D-02 0.303D-01-0.934D-01-0.150D+00 + Coeff: 0.122D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=6.70D-07 MaxDP=1.32D-05 DE=-1.09D-08 OVMax= 2.56D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -621.453539083214 Delta-E= -0.000000000680 Rises=F Damp=F + DIIS: error= 3.97D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -621.453539083214 IErMin= 8 ErrMin= 3.97D-07 + ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-12 BMatP= 2.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D-05 0.995D-05 0.199D-03-0.280D-02 0.135D-01-0.463D-02 + Coeff-Com: -0.202D+00 0.120D+01 + Coeff: -0.185D-05 0.995D-05 0.199D-03-0.280D-02 0.135D-01-0.463D-02 + Coeff: -0.202D+00 0.120D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=1.47D-06 DE=-6.80D-10 OVMax= 3.12D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -621.453539083225 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 5.46D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -621.453539083225 IErMin= 9 ErrMin= 5.46D-08 + ErrMax= 5.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 3.58D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.173D-05 0.246D-05-0.331D-04 0.402D-03-0.267D-02 0.329D-02 + Coeff-Com: 0.481D-01-0.413D+00 0.136D+01 + Coeff: -0.173D-05 0.246D-05-0.331D-04 0.402D-03-0.267D-02 0.329D-02 + Coeff: 0.481D-01-0.413D+00 0.136D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=3.01D-07 DE=-1.18D-11 OVMax= 6.54D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -621.453539083226 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.84D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -621.453539083226 IErMin=10 ErrMin= 6.84D-09 + ErrMax= 6.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-15 BMatP= 1.13D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.720D-06-0.149D-05-0.701D-06 0.405D-04-0.472D-05-0.623D-03 + Coeff-Com: -0.153D-02 0.385D-01-0.285D+00 0.125D+01 + Coeff: 0.720D-06-0.149D-05-0.701D-06 0.405D-04-0.472D-05-0.623D-03 + Coeff: -0.153D-02 0.385D-01-0.285D+00 0.125D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=2.44D-09 MaxDP=4.09D-08 DE=-6.82D-13 OVMax= 9.89D-08 + + SCF Done: E(ROHF) = -621.453539083 A.U. after 10 cycles + NFock= 10 Conv=0.24D-08 -V/T= 1.9999 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.215026230719D+02 PE=-1.570713558467D+03 EE= 2.858404026512D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 04:29:42 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.50D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.02D-04 + Largest core mixing into a valence orbital is 3.63D-04 + Largest valence mixing into a core orbital is 4.02D-04 + Largest core mixing into a valence orbital is 3.63D-04 + Range of M.O.s used for correlation: 11 68 + NBasis= 68 NAE= 14 NBE= 14 NFC= 10 NFV= 0 + NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54 + Singles contribution to E2= -0.1426006656D-15 + Leave Link 801 at Wed Mar 27 04:29:43 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33209655 + LASXX= 93557 LTotXX= 93557 LenRXX= 93557 + LTotAB= 100125 MaxLAS= 714792 LenRXY= 714792 + NonZer= 754928 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2381213 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33209655 + LASXX= 93557 LTotXX= 93557 LenRXX= 714792 + LTotAB= 86707 MaxLAS= 714792 LenRXY= 86707 + NonZer= 754928 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2374363 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1013497908D-01 E2= -0.2519545025D-01 + alpha-beta T2 = 0.5506266465D-01 E2= -0.1504489111D+00 + beta-beta T2 = 0.1013497908D-01 E2= -0.2519545025D-01 + ANorm= 0.1036982460D+01 + E2 = -0.2008398116D+00 EUMP2 = -0.62165437889481D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.62145353908D+03 E(PMP2)= -0.62165437889D+03 + Leave Link 804 at Wed Mar 27 04:29:46 2019, MaxMem= 33554432 cpu: 2.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4701513. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.22710972D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.3516486D-02 conv= 1.00D-05. + RLE energy= -0.1956101574 + E3= -0.17341503D-01 EROMP3= -0.62167172040D+03 + E4(SDQ)= 0.10501423D-02 ROMP4(SDQ)= -0.62167067026D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19547034 E(Corr)= -621.64900943 + NORM(A)= 0.10347710D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5892369D-01 conv= 1.00D-05. + RLE energy= -0.2069205863 + DE(Corr)= -0.21264070 E(CORR)= -621.66617978 Delta=-1.72D-02 + NORM(A)= 0.10387946D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.6948929D-02 conv= 1.00D-05. + RLE energy= -0.2103019034 + DE(Corr)= -0.21480738 E(CORR)= -621.66834646 Delta=-2.17D-03 + NORM(A)= 0.10402771D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.2003651D-02 conv= 1.00D-05. + RLE energy= -0.2163905803 + DE(Corr)= -0.21544024 E(CORR)= -621.66897933 Delta=-6.33D-04 + NORM(A)= 0.10430061D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.8739937D-03 conv= 1.00D-05. + RLE energy= -0.2158049574 + DE(Corr)= -0.21668696 E(CORR)= -621.67022604 Delta=-1.25D-03 + NORM(A)= 0.10428086D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.5267801D-03 conv= 1.00D-05. + RLE energy= -0.2167694981 + DE(Corr)= -0.21657899 E(CORR)= -621.67011807 Delta= 1.08D-04 + NORM(A)= 0.10432801D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.5764908D-04 conv= 1.00D-05. + RLE energy= -0.2167660661 + DE(Corr)= -0.21676625 E(CORR)= -621.67030533 Delta=-1.87D-04 + NORM(A)= 0.10432874D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.4346185D-04 conv= 1.00D-05. + RLE energy= -0.2167654414 + DE(Corr)= -0.21676621 E(CORR)= -621.67030529 Delta= 4.40D-08 + NORM(A)= 0.10432884D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0819835D-04 conv= 1.00D-05. + RLE energy= -0.2167661399 + DE(Corr)= -0.21676605 E(CORR)= -621.67030513 Delta= 1.58D-07 + NORM(A)= 0.10432886D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.0789527D-05 conv= 1.00D-05. + RLE energy= -0.2167660570 + DE(Corr)= -0.21676607 E(CORR)= -621.67030515 Delta=-1.90D-08 + NORM(A)= 0.10432886D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8569354D-05 conv= 1.00D-05. + RLE energy= -0.2167661359 + DE(Corr)= -0.21676612 E(CORR)= -621.67030520 Delta=-5.47D-08 + NORM(A)= 0.10432885D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.4873725D-06 conv= 1.00D-05. + RLE energy= -0.2167661327 + DE(Corr)= -0.21676613 E(CORR)= -621.67030521 Delta=-6.59D-09 + NORM(A)= 0.10432885D+01 + CI/CC converged in 12 iterations to DelEn=-6.59D-09 Conv= 1.00D-07 ErrA1= 6.49D-06 Conv= 1.00D-05 + Largest amplitude= 3.26D-02 + Time for triples= 66.92 seconds. + T4(CCSD)= -0.81560052D-02 + T5(CCSD)= 0.50894921D-04 + CCSD(T)= -0.62167841032D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 04:36:10 2019, MaxMem= 33554432 cpu: 72.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PHI) (PHI) (SG) + (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) + (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) + (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) + (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.69967 -40.50010 -10.42558 -7.89175 -7.89149 + Alpha occ. eigenvalues -- -7.89149 -2.82159 -1.54439 -1.54439 -1.54411 + Alpha occ. eigenvalues -- -0.93985 -0.36786 -0.35140 -0.35140 + Alpha virt. eigenvalues -- -0.01677 0.02422 0.02422 0.04354 0.08663 + Alpha virt. eigenvalues -- 0.08663 0.09976 0.14026 0.16297 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0.00000 + 6 6PX 1.99913 0.99956 0.99956 0.00000 + 7 6PY 1.99913 0.99956 0.99956 0.00000 + 8 6PZ 1.99975 0.99988 0.99988 0.00000 + 9 7PX 0.01884 0.00942 0.00942 0.00000 + 10 7PY 0.01884 0.00942 0.00942 0.00000 + 11 7PZ 0.07686 0.03843 0.03843 0.00000 + 12 8PX 0.01857 0.00929 0.00929 0.00000 + 13 8PY 0.01857 0.00929 0.00929 0.00000 + 14 8PZ 0.00606 0.00303 0.00303 0.00000 + 15 9PX 0.00141 0.00071 0.00071 0.00000 + 16 9PY 0.00141 0.00071 0.00071 0.00000 + 17 9PZ 0.00184 0.00092 0.00092 0.00000 + 18 10D 0 0.03707 0.01854 0.01854 0.00000 + 19 10D+1 0.01462 0.00731 0.00731 0.00000 + 20 10D-1 0.01462 0.00731 0.00731 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00757 0.00378 0.00378 0.00000 + 24 11D+1 0.02337 0.01169 0.01169 0.00000 + 25 11D-1 0.02337 0.01169 0.01169 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00801 0.00400 0.00400 0.00000 + 29 12F+1 0.01127 0.00564 0.00564 0.00000 + 30 12F-1 0.01127 0.00564 0.00564 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + 35 2 Cl 1S 1.99998 0.99999 0.99999 0.00000 + 36 2S 1.90217 0.95108 0.95108 0.00000 + 37 3S 1.11872 0.55936 0.55936 0.00000 + 38 4S 0.18854 0.09427 0.09427 0.00000 + 39 5S 0.71270 0.35635 0.35635 0.00000 + 40 6PX 1.96055 0.98027 0.98027 0.00000 + 41 6PY 1.96055 0.98027 0.98027 0.00000 + 42 6PZ 1.96004 0.98002 0.98002 0.00000 + 43 7PX 0.95264 0.47632 0.47632 0.00000 + 44 7PY 0.95264 0.47632 0.47632 0.00000 + 45 7PZ 0.93513 0.46757 0.46757 0.00000 + 46 8PX 0.36155 0.18078 0.18078 0.00000 + 47 8PY 0.36155 0.18078 0.18078 0.00000 + 48 8PZ 0.35562 0.17781 0.17781 0.00000 + 49 9PX 0.63677 0.31838 0.31838 0.00000 + 50 9PY 0.63677 0.31838 0.31838 0.00000 + 51 9PZ 0.57180 0.28590 0.28590 0.00000 + 52 10D 0 0.00026 0.00013 0.00013 0.00000 + 53 10D+1 0.00015 0.00008 0.00008 0.00000 + 54 10D-1 0.00015 0.00008 0.00008 0.00000 + 55 10D+2 0.00000 0.00000 0.00000 0.00000 + 56 10D-2 0.00000 0.00000 0.00000 0.00000 + 57 11D 0 0.00174 0.00087 0.00087 0.00000 + 58 11D+1 0.00109 0.00054 0.00054 0.00000 + 59 11D-1 0.00109 0.00054 0.00054 0.00000 + 60 11D+2 0.00000 0.00000 0.00000 0.00000 + 61 11D-2 0.00000 0.00000 0.00000 0.00000 + 62 12F 0 0.00004 0.00002 0.00002 0.00000 + 63 12F+1 0.00004 0.00002 0.00002 0.00000 + 64 12F-1 0.00004 0.00002 0.00002 0.00000 + 65 12F+2 0.00000 0.00000 0.00000 0.00000 + 66 12F-2 0.00000 0.00000 0.00000 0.00000 + 67 12F+3 0.00000 0.00000 0.00000 0.00000 + 68 12F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.097227 0.330456 + 2 Cl 0.330456 17.241861 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.572317 0.000000 + 2 Cl -0.572317 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.572317 0.000000 + 2 Cl -0.572317 0.000000 + Electronic spatial extent (au): = 169.3378 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -9.2291 Tot= 9.2291 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.2230 YY= -19.2230 ZZ= -10.5387 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.8948 YY= -2.8948 ZZ= 5.7896 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -42.2310 XYY= 0.0000 + XXY= 0.0000 XXZ= -9.1054 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -9.1054 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -24.7130 YYYY= -24.7130 ZZZZ= -111.5753 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.2377 XXZZ= -25.8705 YYZZ= -25.8705 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.191699366092D+01 E-N=-1.570713558738D+03 KE= 6.215026230719D+02 + Symmetry A1 KE= 5.072106207084D+02 + Symmetry A2 KE= 3.499338798273D-52 + Symmetry B1 KE= 5.714600118172D+01 + Symmetry B2 KE= 5.714600118172D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.699674 137.134277 + 2 O -40.500102 56.274155 + 3 O -10.425577 21.787835 + 4 O -7.891746 20.642812 + 5 O -7.891490 20.647225 + 6 O -7.891490 20.647225 + 7 O -2.821588 6.834351 + 8 O -1.544389 5.893621 + 9 O -1.544389 5.893621 + 10 O -1.544114 5.884263 + 11 O -0.939847 2.952265 + 12 O -0.367864 2.095353 + 13 O -0.351397 2.032155 + 14 O -0.351397 2.032155 + 15 V -0.016772 0.152064 + 16 V 0.024221 0.065322 + 17 V 0.024221 0.065322 + 18 V 0.043541 0.106440 + 19 V 0.086635 0.185018 + 20 V 0.086635 0.185018 + 21 V 0.099759 0.232596 + 22 V 0.140260 0.467038 + 23 V 0.162973 0.203261 + 24 V 0.162973 0.203261 + 25 V 0.202564 0.357433 + 26 V 0.202564 0.357433 + 27 V 0.237330 0.433088 + 28 V 0.303708 0.718637 + 29 V 0.303708 0.718637 + 30 V 0.359570 0.888154 + 31 V 0.482088 0.665527 + 32 V 0.482088 0.665527 + 33 V 0.500326 0.641122 + 34 V 0.500326 0.641122 + 35 V 0.509727 1.007398 + 36 V 0.536625 0.668019 + 37 V 0.536625 0.668019 + 38 V 0.546619 0.628663 + 39 V 0.546619 0.628663 + 40 V 0.558754 0.804070 + 41 V 0.593889 0.779435 + 42 V 0.593889 0.779435 + 43 V 0.677773 1.616802 + 44 V 0.677773 1.616802 + 45 V 0.831094 1.728247 + 46 V 0.838013 1.395055 + 47 V 0.838013 1.395055 + 48 V 0.934938 2.292083 + 49 V 1.042677 1.642174 + 50 V 1.042677 1.642174 + 51 V 1.424740 3.451218 + 52 V 1.791819 5.770086 + 53 V 2.392215 4.173557 + 54 V 2.392215 4.173557 + 55 V 2.466178 3.739264 + 56 V 2.466178 3.739264 + 57 V 2.493491 3.573360 + 58 V 2.528176 3.178837 + 59 V 2.528176 3.178837 + 60 V 2.549202 3.245432 + 61 V 2.549202 3.245432 + 62 V 2.621943 4.457671 + 63 V 2.655517 3.994169 + 64 V 2.655517 3.994169 + 65 V 2.756273 8.587334 + 66 V 2.756273 8.587334 + 67 V 2.947981 8.763651 + 68 V 5.701424 15.016953 + Total kinetic energy from orbitals= 6.215026230719D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 04:36:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1Na1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-621.4535391\MP2=-621.6543789\MP3 + =-621.6717204\PUHF=-621.4535391\PMP2-0=-621.6543789\MP4SDQ=-621.670670 + 3\CCSD=-621.6703052\CCSD(T)=-621.6784103\RMSD=2.437e-09\PG=C*V [C*(Na1 + Cl1)]\\@ + + + THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE + MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE + WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE + DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE + LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED + TO BE SOLUBLE. + + -- P. A. M. DIRAC, 1929 + Job cpu time: 0 days 0 hours 1 minutes 17.5 seconds. + File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 04:36:10 2019. diff --git a/G09/Molecules/VTZ/NaCl.xyz b/G09/Molecules/VTZ/NaCl.xyz new file mode 100644 index 0000000..e2798f9 --- /dev/null +++ b/G09/Molecules/VTZ/NaCl.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/G09/Molecules/VTZ/O2.inp b/G09/Molecules/VTZ/O2.inp new file mode 100644 index 0000000..ac3b046 --- /dev/null +++ b/G09/Molecules/VTZ/O2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +O +O,1,r + +r=1.20639068 diff --git a/G09/Molecules/VTZ/O2.out b/G09/Molecules/VTZ/O2.out new file mode 100644 index 0000000..4579b92 --- /dev/null +++ b/G09/Molecules/VTZ/O2.out @@ -0,0 +1,2799 @@ + Entering Gaussian System, Link 0=g09 + Input=O2.inp + Output=O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193117.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193118. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 04:36:11 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + O 1 r + Variables: + r 1.20639 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 16 + AtmWgt= 15.9949146 15.9949146 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 8.0000000 + Leave Link 101 at Wed Mar 27 04:36:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.206391 + --------------------------------------------------------------------- + Stoichiometry O2(3) + Framework group D*H[C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.603195 + 2 8 0 0.000000 0.000000 -0.603195 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499 + Leave Link 202 at Wed Mar 27 04:36:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 52 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.139873997233 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.139873997233 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.139873997233 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.139873997233 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.139873997233 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.139873997233 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.139873997233 + 0.1428000000D+01 0.1000000000D+01 + Atom O2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.139873997233 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.139873997233 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.139873997233 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.139873997233 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.139873997233 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.139873997233 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.139873997233 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.139873997233 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.139873997233 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.139873997233 + 0.1428000000D+01 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 8 symmetry adapted cartesian basis functions of B2G symmetry. + There are 8 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 16 symmetry adapted cartesian basis functions of B1U symmetry. + There are 8 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 7 symmetry adapted basis functions of B3U symmetry. + 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 28.0732783428 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 04:36:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 6.23D-03 NBF= 13 3 7 7 3 13 7 7 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 + Leave Link 302 at Wed Mar 27 04:36:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 04:36:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.14D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -149.604367449115 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) + (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG) + (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (PHIU) + (PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (SGU) (DLTG) + (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) + (SGG) (PIG) (PIG) (SGG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Wed Mar 27 04:36:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3679651. + IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773 + LenX= 33078773 LenY= 33073432 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -149.622601545621 + DIIS: error= 5.54D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -149.622601545621 IErMin= 1 ErrMin= 5.54D-02 + ErrMax= 5.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-01 BMatP= 1.68D-01 + IDIUse=3 WtCom= 4.46D-01 WtEn= 5.54D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.560 Goal= None Shift= 0.000 + GapD= 0.560 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.08D-03 MaxDP=3.13D-02 OVMax= 3.50D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -149.652334407761 Delta-E= -0.029732862140 Rises=F Damp=F + DIIS: error= 5.83D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -149.652334407761 IErMin= 2 ErrMin= 5.83D-03 + ErrMax= 5.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 1.68D-01 + IDIUse=3 WtCom= 9.42D-01 WtEn= 5.83D-02 + Coeff-Com: -0.341D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.322D-01 0.103D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=3.10D-04 MaxDP=5.71D-03 DE=-2.97D-02 OVMax= 5.03D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -149.652770485829 Delta-E= -0.000436078068 Rises=F Damp=F + DIIS: error= 1.21D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -149.652770485829 IErMin= 3 ErrMin= 1.21D-03 + ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-05 BMatP= 1.37D-03 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 + Coeff-Com: -0.112D-01 0.150D+00 0.861D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.111D-01 0.148D+00 0.863D+00 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=6.46D-05 MaxDP=9.82D-04 DE=-4.36D-04 OVMax= 1.39D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -149.652796564303 Delta-E= -0.000026078474 Rises=F Damp=F + DIIS: error= 2.53D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -149.652796564303 IErMin= 4 ErrMin= 2.53D-04 + ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 6.04D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 + Coeff-Com: -0.141D-02 0.111D-01 0.110D+00 0.881D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.141D-02 0.111D-01 0.109D+00 0.881D+00 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=1.69D-05 MaxDP=3.63D-04 DE=-2.61D-05 OVMax= 4.26D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -149.652797789443 Delta-E= -0.000001225139 Rises=F Damp=F + DIIS: error= 7.44D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -149.652797789443 IErMin= 5 ErrMin= 7.44D-05 + ErrMax= 7.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.98D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.556D-03-0.889D-02-0.620D-01 0.529D-01 0.102D+01 + Coeff: 0.556D-03-0.889D-02-0.620D-01 0.529D-01 0.102D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=4.91D-06 MaxDP=8.71D-05 DE=-1.23D-06 OVMax= 1.04D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -149.652797892699 Delta-E= -0.000000103257 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -149.652797892699 IErMin= 6 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-10 BMatP= 1.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.748D-04 0.138D-02 0.743D-02-0.188D-01-0.149D+00 0.116D+01 + Coeff: -0.748D-04 0.138D-02 0.743D-02-0.188D-01-0.149D+00 0.116D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=5.06D-07 MaxDP=5.92D-06 DE=-1.03D-07 OVMax= 1.18D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -149.652797893616 Delta-E= -0.000000000917 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -149.652797893616 IErMin= 7 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 7.82D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D-05-0.275D-04-0.107D-03 0.197D-02 0.123D-02-0.136D+00 + Coeff-Com: 0.113D+01 + Coeff: 0.136D-05-0.275D-04-0.107D-03 0.197D-02 0.123D-02-0.136D+00 + Coeff: 0.113D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=5.95D-08 MaxDP=7.02D-07 DE=-9.17D-10 OVMax= 1.78D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -149.652797893628 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 7.26D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -149.652797893628 IErMin= 8 ErrMin= 7.26D-08 + ErrMax= 7.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 1.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.233D-06-0.468D-05-0.461D-04-0.311D-03 0.143D-02 0.140D-01 + Coeff-Com: -0.207D+00 0.119D+01 + Coeff: 0.233D-06-0.468D-05-0.461D-04-0.311D-03 0.143D-02 0.140D-01 + Coeff: -0.207D+00 0.119D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=5.73D-09 MaxDP=7.36D-08 DE=-1.22D-11 OVMax= 1.61D-07 + + SCF Done: E(ROHF) = -149.652797894 A.U. after 8 cycles + NFock= 8 Conv=0.57D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 1.493857955096D+02 PE=-4.110914879553D+02 EE= 8.397961620930D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 04:36:12 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.14D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 1.76D-05 + Largest valence mixing into a core orbital is 1.33D-04 + Largest core mixing into a valence orbital is 4.07D-05 + Range of M.O.s used for correlation: 3 60 + NBasis= 60 NAE= 9 NBE= 7 NFC= 2 NFV= 0 + NROrb= 58 NOA= 7 NOB= 5 NVA= 51 NVB= 53 + Singles contribution to E2= -0.1341037374D-01 + Leave Link 801 at Wed Mar 27 04:36:12 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33265684 + LASXX= 78741 LTotXX= 78741 LenRXX= 163661 + LTotAB= 84920 MaxLAS= 579768 LenRXY= 0 + NonZer= 242402 LenScr= 720896 LnRSAI= 579768 + LnScr1= 1441792 LExtra= 0 Total= 2906117 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33265684 + LASXX= 58091 LTotXX= 58091 LenRXX= 106323 + LTotAB= 48232 MaxLAS= 414120 LenRXY= 0 + NonZer= 164414 LenScr= 720896 LnRSAI= 414120 + LnScr1= 1179648 LExtra= 0 Total= 2420987 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1223845341D-01 E2= -0.6107563581D-01 + alpha-beta T2 = 0.7764869370D-01 E2= -0.3252830680D+00 + beta-beta T2 = 0.2987334307D-01 E2= -0.7439019106D-01 + ANorm= 0.1061580394D+01 + E2 = -0.4741592686D+00 EUMP2 = -0.15012695716227D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.14965279789D+03 E(PMP2)= -0.15012695716D+03 + Leave Link 804 at Wed Mar 27 04:36:14 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3623783. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= -0.15080784D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.3757743D-02 conv= 1.00D-05. + RLE energy= -0.4644935652 + E3= 0.24648100D-01 EROMP3= -0.15010230906D+03 + E4(SDQ)= -0.11688519D-01 ROMP4(SDQ)= -0.15011399758D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.46427614 E(Corr)= -150.11707403 + NORM(A)= 0.10580820D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.9936950D-01 conv= 1.00D-05. + RLE energy= -0.4574045210 + DE(Corr)= -0.43951557 E(CORR)= -150.09231346 Delta= 2.48D-02 + NORM(A)= 0.10552462D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.4280202D-01 conv= 1.00D-05. + RLE energy= -0.4586538357 + DE(Corr)= -0.44494626 E(CORR)= -150.09774415 Delta=-5.43D-03 + NORM(A)= 0.10554894D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.7636664D-01 conv= 1.00D-05. + RLE energy= -0.4565989947 + DE(Corr)= -0.45059703 E(CORR)= -150.10339492 Delta=-5.65D-03 + NORM(A)= 0.10558156D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.0088126D-02 conv= 1.00D-05. + RLE energy= -0.4570040708 + DE(Corr)= -0.45710488 E(CORR)= -150.10990277 Delta=-6.51D-03 + NORM(A)= 0.10560366D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.2374846D-03 conv= 1.00D-05. + RLE energy= -0.4569490492 + DE(Corr)= -0.45693673 E(CORR)= -150.10973463 Delta= 1.68D-04 + NORM(A)= 0.10560381D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.6915042D-04 conv= 1.00D-05. + RLE energy= -0.4569437977 + DE(Corr)= -0.45694734 E(CORR)= -150.10974524 Delta=-1.06D-05 + NORM(A)= 0.10560384D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.6819368D-04 conv= 1.00D-05. + RLE energy= -0.4569470337 + DE(Corr)= -0.45694766 E(CORR)= -150.10974555 Delta=-3.19D-07 + NORM(A)= 0.10560390D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.7705504D-05 conv= 1.00D-05. + RLE energy= -0.4569460791 + DE(Corr)= -0.45694617 E(CORR)= -150.10974407 Delta= 1.49D-06 + NORM(A)= 0.10560388D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.3249745D-05 conv= 1.00D-05. + RLE energy= -0.4569465314 + DE(Corr)= -0.45694649 E(CORR)= -150.10974438 Delta=-3.19D-07 + NORM(A)= 0.10560390D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.1777439D-06 conv= 1.00D-05. + RLE energy= -0.4569464382 + DE(Corr)= -0.45694643 E(CORR)= -150.10974432 Delta= 6.13D-08 + NORM(A)= 0.10560390D+01 + CI/CC converged in 11 iterations to DelEn= 6.13D-08 Conv= 1.00D-07 ErrA1= 4.18D-06 Conv= 1.00D-05 + Largest amplitude= 9.54D-02 + Time for triples= 121.06 seconds. + T4(CCSD)= -0.18859610D-01 + T5(CCSD)= -0.62400734D-04 + CCSD(T)= -0.15012866633D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 04:51:34 2019, MaxMem= 33554432 cpu: 128.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG) + (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (PHIU) + (PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (SGU) (DLTG) + (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) + (SGG) (PIG) (PIG) (SGG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -20.74929 -20.74869 -1.70428 -1.18746 -0.82012 + Alpha occ. eigenvalues -- -0.82012 -0.76687 -0.52914 -0.52914 + Alpha virt. eigenvalues -- 0.38033 0.68409 0.68409 0.72861 0.73515 + Alpha virt. eigenvalues -- 0.79566 0.79566 0.87278 1.42954 1.44353 + Alpha virt. eigenvalues -- 1.44353 1.53363 1.53363 1.86027 1.86027 + Alpha virt. eigenvalues -- 2.38076 2.44940 2.45431 2.45431 3.85889 + Alpha virt. eigenvalues -- 3.85889 4.06053 4.14630 4.14630 4.97776 + Alpha virt. eigenvalues -- 4.97776 5.05534 5.05534 5.18621 5.31404 + Alpha virt. eigenvalues -- 5.31404 5.32143 5.56246 5.56246 6.12182 + Alpha virt. eigenvalues -- 6.12182 6.22484 6.49899 6.49899 6.71389 + Alpha virt. eigenvalues -- 6.71389 6.77576 6.77576 6.88024 6.88024 + Alpha virt. eigenvalues -- 7.16649 7.51057 7.65158 7.65158 8.07364 + Alpha virt. eigenvalues -- 12.86438 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -20.74929 -20.74869 -1.70428 -1.18746 -0.82012 + 1 1 O 1S 0.69109 0.69083 -0.14589 -0.15354 -0.05293 + 2 2S -0.00506 -0.00707 0.35842 0.39909 0.12056 + 3 3S 0.03016 0.03075 0.09720 0.11581 0.04258 + 4 4S 0.00131 0.00082 0.15286 0.31921 0.21731 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00154 -0.00159 -0.08456 0.08350 0.25419 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00034 0.00278 -0.10891 0.09526 0.32244 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 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0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 8D-1 0.00019 + 47 8D+2 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 + 49 9D 0 0.00000 0.00000 0.00000 0.00230 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00189 + 51 9D-1 0.00030 0.00000 0.00000 0.00000 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 9D-1 0.00189 + 52 9D+2 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 + 54 10F 0 0.00000 0.00000 0.00000 0.00017 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00009 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 10F-1 0.00009 + 57 10F+2 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.96343 0.98172 0.98172 0.00000 + 2 2S 1.05128 0.52564 0.52564 0.00000 + 3 3S 0.25273 0.12636 0.12636 0.00000 + 4 4S 0.61889 0.30945 0.30945 0.00000 + 5 5PX 0.42102 0.29430 0.12671 0.16759 + 6 5PY 0.42102 0.29430 0.12671 0.16759 + 7 5PZ 0.33715 0.16857 0.16857 0.00000 + 8 6PX 0.69852 0.46663 0.23190 0.23473 + 9 6PY 0.69852 0.46663 0.23190 0.23473 + 10 6PZ 0.60089 0.30045 0.30045 0.00000 + 11 7PX 0.36169 0.22878 0.13291 0.09588 + 12 7PY 0.36169 0.22878 0.13291 0.09588 + 13 7PZ 0.15246 0.07623 0.07623 0.00000 + 14 8D 0 0.00354 0.00177 0.00177 0.00000 + 15 8D+1 0.00131 0.00072 0.00060 0.00012 + 16 8D-1 0.00131 0.00072 0.00060 0.00012 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01759 0.00879 0.00879 0.00000 + 20 9D+1 0.01608 0.00878 0.00729 0.00149 + 21 9D-1 0.01608 0.00878 0.00729 0.00149 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00203 0.00102 0.00102 0.00000 + 25 10F+1 0.00138 0.00079 0.00059 0.00020 + 26 10F-1 0.00138 0.00079 0.00059 0.00020 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 O 1S 1.96343 0.98172 0.98172 0.00000 + 32 2S 1.05128 0.52564 0.52564 0.00000 + 33 3S 0.25273 0.12636 0.12636 0.00000 + 34 4S 0.61889 0.30945 0.30945 0.00000 + 35 5PX 0.42102 0.29430 0.12671 0.16759 + 36 5PY 0.42102 0.29430 0.12671 0.16759 + 37 5PZ 0.33715 0.16857 0.16857 0.00000 + 38 6PX 0.69852 0.46663 0.23190 0.23473 + 39 6PY 0.69852 0.46663 0.23190 0.23473 + 40 6PZ 0.60089 0.30045 0.30045 0.00000 + 41 7PX 0.36169 0.22878 0.13291 0.09588 + 42 7PY 0.36169 0.22878 0.13291 0.09588 + 43 7PZ 0.15246 0.07623 0.07623 0.00000 + 44 8D 0 0.00354 0.00177 0.00177 0.00000 + 45 8D+1 0.00131 0.00072 0.00060 0.00012 + 46 8D-1 0.00131 0.00072 0.00060 0.00012 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.01759 0.00879 0.00879 0.00000 + 50 9D+1 0.01608 0.00878 0.00729 0.00149 + 51 9D-1 0.01608 0.00878 0.00729 0.00149 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00203 0.00102 0.00102 0.00000 + 55 10F+1 0.00138 0.00079 0.00059 0.00020 + 56 10F-1 0.00138 0.00079 0.00059 0.00020 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.818444 0.181556 + 2 O 0.181556 7.818444 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 1.317489 -0.317489 + 2 O -0.317489 1.317489 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Electronic spatial extent (au): = 43.2229 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.9152 YY= -9.9152 ZZ= -10.3439 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.1429 YY= 0.1429 ZZ= -0.2858 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.7846 YYYY= -6.7846 ZZZZ= -27.9327 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.2615 XXZZ= -6.0060 YYZZ= -6.0060 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.807327834277D+01 E-N=-4.110914866422D+02 KE= 1.493857955096D+02 + Symmetry AG KE= 6.949386817453D+01 + Symmetry B1G KE= 4.765759086425D-34 + Symmetry B2G KE= 3.015261537906D+00 + Symmetry B3G KE= 3.015261537906D+00 + Symmetry AU KE= 1.578687664953D-33 + Symmetry B1U KE= 6.505216080665D+01 + Symmetry B2U KE= 4.404621726302D+00 + Symmetry B3U KE= 4.404621726302D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -20.749292 29.212013 + 2 (SGU)--O -20.748691 29.212020 + 3 (SGG)--O -1.704282 2.866550 + 4 (SGU)--O -1.187461 3.314060 + 5 (SGG)--O -0.820121 2.668371 + 6 (PIU)--O -0.820121 2.202311 + 7 (PIU)--O -0.766868 2.202311 + 8 (PIG)--O -0.529144 3.015262 + 9 (PIG)--O -0.529144 3.015262 + 10 (SGU)--V 0.380333 2.250057 + 11 (PIU)--V 0.684085 1.749981 + 12 (PIU)--V 0.684085 1.749981 + 13 (SGG)--V 0.728610 1.425366 + 14 (SGU)--V 0.735151 3.489179 + 15 (PIG)--V 0.795655 1.681917 + 16 (PIG)--V 0.795655 1.681917 + 17 (SGG)--V 0.872780 2.351652 + 18 (SGU)--V 1.429542 2.984018 + 19 (DLTG)--V 1.443529 2.074554 + 20 (DLTG)--V 1.443529 2.074554 + 21 (PIU)--V 1.533632 2.449378 + 22 (PIU)--V 1.533632 2.449378 + 23 (DLTU)--V 1.860267 2.495204 + 24 (DLTU)--V 1.860267 2.495204 + 25 (SGG)--V 2.380763 3.421802 + 26 (SGU)--V 2.449404 4.138444 + 27 (PIG)--V 2.454311 3.201736 + 28 (PIG)--V 2.454311 3.201736 + 29 (PIU)--V 3.858887 9.355063 + 30 (PIU)--V 3.858887 9.355063 + 31 (SGG)--V 4.060529 9.273373 + 32 (PIG)--V 4.146295 9.221594 + 33 (PIG)--V 4.146295 9.221594 + 34 (DLTG)--V 4.977757 5.979035 + 35 (DLTG)--V 4.977757 5.979035 + 36 (PIU)--V 5.055335 6.305409 + 37 (PIU)--V 5.055335 6.305409 + 38 (SGU)--V 5.186212 9.838197 + 39 (SGG)--V 5.314044 7.492209 + 40 (PHIU)--V 5.314044 6.299494 + 41 (PHIU)--V 5.321435 6.299494 + 42 (PHIG)--V 5.562462 6.558849 + 43 (PHIG)--V 5.562462 6.558849 + 44 (DLTU)--V 6.121818 7.412197 + 45 (DLTU)--V 6.121818 7.412197 + 46 (SGU)--V 6.224840 9.984431 + 47 (DLTG)--V 6.498992 9.249872 + 48 (DLTG)--V 6.498992 9.249872 + 49 (DLTU)--V 6.713889 9.213175 + 50 (DLTU)--V 6.713889 9.213175 + 51 (PIG)--V 6.775764 9.518869 + 52 (PIG)--V 6.775764 9.518869 + 53 (PIU)--V 6.880245 9.460283 + 54 (PIU)--V 6.880245 9.460283 + 55 (SGU)--V 7.166490 12.318132 + 56 (SGG)--V 7.510572 22.729292 + 57 (PIG)--V 7.651585 9.079001 + 58 (PIG)--V 7.651585 9.079001 + 59 (SGG)--V 8.073642 12.836055 + 60 (SGU)--V 12.864376 30.753495 + Total kinetic energy from orbitals= 1.554163185854D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.101121 1.101121 -2.202242 + 2 Atom 1.101121 1.101121 -2.202242 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.2022 159.353 56.861 53.154 0.0000 0.0000 1.0000 + 1 O(17) Bbb 1.1011 -79.676 -28.431 -26.577 0.2898 0.9571 0.0000 + Bcc 1.1011 -79.676 -28.431 -26.577 0.9571 -0.2898 0.0000 + + Baa -2.2022 159.353 56.861 53.154 0.0000 0.0000 1.0000 + 2 O(17) Bbb 1.1011 -79.676 -28.431 -26.577 0.2898 0.9571 0.0000 + Bcc 1.1011 -79.676 -28.431 -26.577 0.9571 -0.2898 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 04:51:35 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\O2(3)\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\O\O,1,1.20639068\\Vers + ion=ES64L-G09RevD.01\State=3-SGG\HF=-149.6527979\MP2=-150.1269572\MP3= + -150.1023091\PUHF=-149.6527979\PMP2-0=-150.1269572\MP4SDQ=-150.1139976 + \CCSD=-150.1097443\CCSD(T)=-150.1286663\RMSD=5.728e-09\PG=D*H [C*(O1.O + 1)]\\@ + + + TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING + DOESN'T HAPPEN AT ONCE. + - WOODY ALLEN + Job cpu time: 0 days 0 hours 2 minutes 10.9 seconds. + File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 04:51:35 2019. diff --git a/G09/Molecules/VTZ/O2.xyz b/G09/Molecules/VTZ/O2.xyz new file mode 100644 index 0000000..bb98a4e --- /dev/null +++ b/G09/Molecules/VTZ/O2.xyz @@ -0,0 +1,5 @@ +0,3 +O +O,1,r + +r=1.20639068 diff --git a/G09/Molecules/VTZ/OH.inp b/G09/Molecules/VTZ/OH.inp new file mode 100644 index 0000000..77cb2a2 --- /dev/null +++ b/G09/Molecules/VTZ/OH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/G09/Molecules/VTZ/OH.out b/G09/Molecules/VTZ/OH.out new file mode 100644 index 0000000..cc0e60c --- /dev/null +++ b/G09/Molecules/VTZ/OH.out @@ -0,0 +1,1897 @@ + Entering Gaussian System, Link 0=g09 + Input=OH.inp + Output=OH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193199.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193200. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 04:51:35 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + O + H 1 ROH + Variables: + ROH 0.97613 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 1 + AtmWgt= 15.9949146 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 8.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 04:51:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.976133 + --------------------------------------------------------------------- + Stoichiometry HO(2) + Framework group C*V[C*(HO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.108459 + 2 1 0 0.000000 0.000000 -0.867674 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579 + Leave Link 202 at Wed Mar 27 04:51:35 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 34 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.204958291676 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.204958291676 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.204958291676 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.204958291676 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.204958291676 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.204958291676 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.204958291676 + 0.1428000000D+01 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.639666333411 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.639666333411 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.639666333411 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.639666333411 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.639666333411 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.639666333411 + 0.1057000000D+01 0.1000000000D+01 + There are 24 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 44 basis functions, 69 primitive gaussians, 50 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 4.3369257307 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 04:51:35 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 44 RedAO= T EigKep= 8.35D-03 NBF= 20 4 10 10 + NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 + Leave Link 302 at Wed Mar 27 04:51:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 04:51:35 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -75.3669792057461 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI) + (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) + (PI) (PI) (SG) (SG) + Leave Link 401 at Wed Mar 27 04:51:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2475875. + IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 + LenX= 33266649 LenY= 33263708 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.3907303980861 + DIIS: error= 4.04D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.3907303980861 IErMin= 1 ErrMin= 4.04D-02 + ErrMax= 4.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-02 BMatP= 9.63D-02 + IDIUse=3 WtCom= 5.96D-01 WtEn= 4.04D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.287 Goal= None Shift= 0.000 + GapD= 0.287 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.06D-03 MaxDP=2.69D-02 OVMax= 5.72D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -75.4024605342150 Delta-E= -0.011730136129 Rises=F Damp=T + DIIS: error= 2.28D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -75.4024605342150 IErMin= 2 ErrMin= 2.28D-02 + ErrMax= 2.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-02 BMatP= 9.63D-02 + IDIUse=3 WtCom= 7.72D-01 WtEn= 2.28D-01 + Coeff-Com: -0.747D+00 0.175D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.577D+00 0.158D+01 + Gap= 0.314 Goal= None Shift= 0.000 + RMSDP=1.07D-03 MaxDP=2.79D-02 DE=-1.17D-02 OVMax= 4.09D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -75.4137597260552 Delta-E= -0.011299191840 Rises=F Damp=F + DIIS: error= 4.41D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -75.4137597260552 IErMin= 3 ErrMin= 4.41D-03 + ErrMax= 4.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-04 BMatP= 2.31D-02 + IDIUse=3 WtCom= 9.56D-01 WtEn= 4.41D-02 + Coeff-Com: -0.213D+00 0.373D+00 0.840D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.203D+00 0.356D+00 0.847D+00 + Gap= 0.303 Goal= None Shift= 0.000 + RMSDP=2.53D-04 MaxDP=4.49D-03 DE=-1.13D-02 OVMax= 7.53D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -75.4141732860405 Delta-E= -0.000413559985 Rises=F Damp=F + DIIS: error= 3.89D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -75.4141732860405 IErMin= 4 ErrMin= 3.89D-04 + ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-06 BMatP= 6.61D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.89D-03 + Coeff-Com: 0.262D-01-0.518D-01-0.474D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.261D-01-0.516D-01-0.472D-01 0.107D+01 + Gap= 0.305 Goal= None Shift= 0.000 + RMSDP=4.76D-05 MaxDP=7.88D-04 DE=-4.14D-04 OVMax= 1.32D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -75.4141828955414 Delta-E= -0.000009609501 Rises=F Damp=F + DIIS: error= 1.62D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -75.4141828955414 IErMin= 5 ErrMin= 1.62D-04 + ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-07 BMatP= 7.82D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 + Coeff-Com: 0.677D-02-0.114D-01-0.313D-01-0.132D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.676D-02-0.114D-01-0.312D-01-0.131D+00 0.117D+01 + Gap= 0.305 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=1.91D-04 DE=-9.61D-06 OVMax= 6.12D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -75.4141839610109 Delta-E= -0.000001065469 Rises=F Damp=F + DIIS: error= 4.22D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -75.4141839610109 IErMin= 6 ErrMin= 4.22D-05 + ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 4.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.669D-03-0.128D-02-0.209D-03 0.105D-01-0.236D+00 0.123D+01 + Coeff: 0.669D-03-0.128D-02-0.209D-03 0.105D-01-0.236D+00 0.123D+01 + Gap= 0.305 Goal= None Shift= 0.000 + RMSDP=5.05D-06 MaxDP=5.77D-05 DE=-1.07D-06 OVMax= 1.71D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -75.4141840311958 Delta-E= -0.000000070185 Rises=F Damp=F + DIIS: error= 8.20D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -75.4141840311958 IErMin= 7 ErrMin= 8.20D-06 + ErrMax= 8.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 3.00D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.279D-03-0.540D-03-0.120D-03 0.126D-01-0.484D-01-0.823D-01 + Coeff-Com: 0.112D+01 + Coeff: 0.279D-03-0.540D-03-0.120D-03 0.126D-01-0.484D-01-0.823D-01 + Coeff: 0.112D+01 + Gap= 0.305 Goal= None Shift= 0.000 + RMSDP=9.61D-07 MaxDP=1.37D-05 DE=-7.02D-08 OVMax= 2.84D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -75.4141840337921 Delta-E= -0.000000002596 Rises=F Damp=F + DIIS: error= 1.21D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -75.4141840337921 IErMin= 8 ErrMin= 1.21D-06 + ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-11 BMatP= 1.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.207D-04 0.427D-04-0.311D-05-0.665D-03 0.916D-02-0.226D-01 + Coeff-Com: -0.173D+00 0.119D+01 + Coeff: -0.207D-04 0.427D-04-0.311D-05-0.665D-03 0.916D-02-0.226D-01 + Coeff: -0.173D+00 0.119D+01 + Gap= 0.305 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=2.81D-06 DE=-2.60D-09 OVMax= 3.63D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -75.4141840338487 Delta-E= -0.000000000057 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -75.4141840338487 IErMin= 9 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-13 BMatP= 3.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.553D-05 0.944D-05 0.120D-04-0.925D-04-0.140D-02 0.762D-02 + Coeff-Com: 0.239D-01-0.283D+00 0.125D+01 + Coeff: -0.553D-05 0.944D-05 0.120D-04-0.925D-04-0.140D-02 0.762D-02 + Coeff: 0.239D-01-0.283D+00 0.125D+01 + Gap= 0.305 Goal= None Shift= 0.000 + RMSDP=2.71D-08 MaxDP=2.74D-07 DE=-5.66D-11 OVMax= 6.23D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -75.4141840338495 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.09D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -75.4141840338495 IErMin=10 ErrMin= 2.09D-08 + ErrMax= 2.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-15 BMatP= 4.50D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D-05 0.207D-05 0.319D-05-0.107D-04 0.207D-03-0.101D-02 + Coeff-Com: -0.425D-02 0.464D-01-0.241D+00 0.120D+01 + Coeff: -0.107D-05 0.207D-05 0.319D-05-0.107D-04 0.207D-03-0.101D-02 + Coeff: -0.425D-02 0.464D-01-0.241D+00 0.120D+01 + Gap= 0.305 Goal= None Shift= 0.000 + RMSDP=2.79D-09 MaxDP=3.87D-08 DE=-7.39D-13 OVMax= 4.50D-08 + + SCF Done: E(ROHF) = -75.4141840338 A.U. after 10 cycles + NFock= 10 Conv=0.28D-08 -V/T= 2.0005 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.537317119178D+01 PE=-1.880361343956D+02 EE= 3.291185343927D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 04:51:36 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.07D-04 + Largest core mixing into a valence orbital is 1.49D-05 + Largest valence mixing into a core orbital is 1.25D-04 + Largest core mixing into a valence orbital is 3.02D-05 + Range of M.O.s used for correlation: 2 44 + NBasis= 44 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 43 NOA= 4 NOB= 3 NVA= 39 NVB= 40 + Singles contribution to E2= -0.3291791030D-02 + Leave Link 801 at Wed Mar 27 04:51:37 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33299950 + LASXX= 37527 LTotXX= 37527 LenRXX= 37527 + LTotAB= 41282 MaxLAS= 219300 LenRXY= 219300 + NonZer= 237360 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 977723 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33299950 + LASXX= 28832 LTotXX= 28832 LenRXX= 164475 + LTotAB= 26102 MaxLAS= 164475 LenRXY= 26102 + NonZer= 178020 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 911473 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7071156697D-02 E2= -0.3208485021D-01 + alpha-beta T2 = 0.3332677884D-01 E2= -0.1546786080D+00 + beta-beta T2 = 0.3461275694D-02 E2= -0.1497532986D-01 + ANorm= 0.1022238404D+01 + E2 = -0.2050305791D+00 EUMP2 = -0.75619214612946D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.75414184034D+02 E(PMP2)= -0.75619214613D+02 + Leave Link 804 at Wed Mar 27 04:51:38 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.15057734D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.8524886D-02 conv= 1.00D-05. + RLE energy= -0.2020092841 + E3= -0.11999519D-01 EROMP3= -0.75631214132D+02 + E4(SDQ)= -0.10461582D-02 ROMP4(SDQ)= -0.75632260290D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20196271 E(Corr)= -75.616146743 + NORM(A)= 0.10214198D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.1356365D-01 conv= 1.00D-05. + RLE energy= -0.2039280139 + DE(Corr)= -0.21373887 E(CORR)= -75.627922904 Delta=-1.18D-02 + NORM(A)= 0.10218753D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0011071D-01 conv= 1.00D-05. + RLE energy= -0.2096990125 + DE(Corr)= -0.21428879 E(CORR)= -75.628472821 Delta=-5.50D-04 + NORM(A)= 0.10235500D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.2776436D-02 conv= 1.00D-05. + RLE energy= -0.2212902916 + DE(Corr)= -0.21579521 E(CORR)= -75.629979241 Delta=-1.51D-03 + NORM(A)= 0.10279720D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.1288337D-02 conv= 1.00D-05. + RLE energy= -0.2174339986 + DE(Corr)= -0.21912045 E(CORR)= -75.633304486 Delta=-3.33D-03 + NORM(A)= 0.10264425D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.4821471D-03 conv= 1.00D-05. + RLE energy= -0.2183056941 + DE(Corr)= -0.21805085 E(CORR)= -75.632234880 Delta= 1.07D-03 + NORM(A)= 0.10268061D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.9318011D-04 conv= 1.00D-05. + RLE energy= -0.2183020000 + DE(Corr)= -0.21830298 E(CORR)= -75.632487009 Delta=-2.52D-04 + NORM(A)= 0.10268055D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5460829D-04 conv= 1.00D-05. + RLE energy= -0.2183021577 + DE(Corr)= -0.21830239 E(CORR)= -75.632486421 Delta= 5.88D-07 + NORM(A)= 0.10268047D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.5091104D-05 conv= 1.00D-05. + RLE energy= -0.2183019390 + DE(Corr)= -0.21830185 E(CORR)= -75.632485884 Delta= 5.37D-07 + NORM(A)= 0.10268049D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.0068162D-05 conv= 1.00D-05. + RLE energy= -0.2183022043 + DE(Corr)= -0.21830193 E(CORR)= -75.632485965 Delta=-8.15D-08 + NORM(A)= 0.10268051D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.2420506D-06 conv= 1.00D-05. + RLE energy= -0.2183022189 + DE(Corr)= -0.21830212 E(CORR)= -75.632486152 Delta=-1.87D-07 + NORM(A)= 0.10268052D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4632855D-06 conv= 1.00D-05. + RLE energy= -0.2183021420 + DE(Corr)= -0.21830215 E(CORR)= -75.632486179 Delta=-2.64D-08 + NORM(A)= 0.10268052D+01 + CI/CC converged in 12 iterations to DelEn=-2.64D-08 Conv= 1.00D-07 ErrA1= 1.46D-06 Conv= 1.00D-05 + Largest amplitude= 4.79D-02 + Time for triples= 18.84 seconds. + T4(CCSD)= -0.52673343D-02 + T5(CCSD)= 0.93607942D-04 + CCSD(T)= -0.75637659905D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 04:53:36 2019, MaxMem= 33554432 cpu: 22.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI) + (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) + (PI) (PI) (SG) (SG) + Unable to determine electronic state: partially filled degenerate orbitals. + Alpha occ. eigenvalues -- -20.62950 -1.37132 -0.67400 -0.64062 -0.55195 + Alpha virt. eigenvalues -- 0.14256 0.54566 0.68968 0.71861 0.76420 + Alpha virt. eigenvalues -- 0.86360 0.88102 1.08226 1.48459 1.67499 + Alpha virt. eigenvalues -- 1.67650 1.99465 2.03739 2.13783 2.76969 + Alpha virt. eigenvalues -- 3.47441 3.47446 3.71355 3.74560 3.96056 + Alpha virt. eigenvalues -- 3.99406 4.03515 4.38847 4.43543 4.73144 + Alpha virt. eigenvalues -- 5.06791 5.51467 5.51473 5.77913 5.77943 + Alpha virt. eigenvalues -- 6.65978 6.66084 6.76693 6.82820 6.84352 + Alpha virt. eigenvalues -- 7.00671 7.05683 7.49026 10.75234 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.62950 -1.37132 -0.67400 -0.64062 -0.55195 + 1 1 O 1S 0.97708 -0.20759 -0.06518 0.00000 0.00000 + 2 2S -0.00847 0.51307 0.17021 0.00000 0.00000 + 3 3S 0.04315 0.14323 0.05314 0.00000 0.00000 + 4 4S 0.00154 0.31161 0.26563 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.38054 + 6 5PY 0.00000 0.00000 0.00000 0.36846 0.00000 + 7 5PZ -0.00165 -0.04652 0.30170 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.48798 + 9 6PY 0.00000 0.00000 0.00000 0.46013 0.00000 + 10 6PZ 0.00161 -0.06398 0.36654 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.32806 + 12 7PY 0.00000 0.00000 0.00000 0.36930 0.00000 + 13 7PZ 0.00015 -0.01168 0.21945 0.00000 0.00000 + 14 8D 0 0.00009 0.00477 -0.01014 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00456 + 16 8D-1 0.00000 0.00000 0.00000 -0.00449 0.00000 + 17 8D+2 -0.00014 -0.00032 0.00001 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00062 0.01002 -0.02122 0.00000 0.00000 + 20 9D+1 0.00000 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6D 0 0.00005 0.00354 -0.00590 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00401 + 42 6D-1 0.00000 0.00000 0.00000 0.00509 0.00000 + 43 6D+2 0.00000 -0.00003 -0.00093 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.14256 0.54566 0.68968 0.71861 0.76420 + 1 1 O 1S 0.06041 0.03330 -0.00423 0.00000 0.00000 + 2 2S -0.07711 -0.09980 0.16726 0.00000 0.00000 + 3 3S -0.03581 -0.01330 -0.00870 0.00000 0.00000 + 4 4S -1.13304 -0.42478 2.56775 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.23710 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.25449 + 7 5PZ 0.10422 0.14765 0.23906 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.75249 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.76673 + 10 6PZ 0.20240 0.26103 0.12780 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 1.13340 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 1.09767 + 13 7PZ 0.55142 0.82169 -2.50333 0.00000 0.00000 + 14 8D 0 0.00229 0.02002 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4PX 0.00000 0.00000 0.00000 -0.02072 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 -0.02295 + 36 4PZ -0.01147 0.05487 -0.04092 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.12570 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.15609 + 39 5PZ 0.21879 -0.19352 -1.36865 0.00000 0.00000 + 40 6D 0 0.02360 0.02073 -0.11165 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 -0.02085 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02007 + 43 6D+2 0.00037 0.00132 0.00022 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.86360 0.88102 1.08226 1.48459 1.67499 + 1 1 O 1S 0.00000 0.00000 0.05287 0.01055 0.00075 + 2 2S 0.00000 0.00000 -1.11824 -0.63291 0.00130 + 3 3S 0.00000 0.00000 -0.28484 -0.15237 -0.00213 + 4 4S 0.00000 0.00000 4.57371 -1.82268 -0.20059 + 5 5PX 0.00431 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00957 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.01803 0.20806 0.00369 + 8 6PX 0.04130 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.05901 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.81310 0.89714 0.05532 + 11 7PX -0.82554 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.85312 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -1.43614 0.49607 0.09286 + 14 8D 0 0.00000 0.00000 -0.00571 0.00728 0.00061 + 15 8D+1 -0.02504 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.02580 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.00471 -0.00154 -0.01498 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.33468 0.14777 -0.04465 + 20 9D+1 0.00766 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.01027 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.01526 -0.01182 0.98925 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 -0.06542 -0.02870 0.00394 + 25 10F+1 -0.01624 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 -0.01665 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 -0.00034 0.00106 -0.00789 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 -0.00018 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 -0.00014 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.05091 0.18692 -0.00423 + 32 2S 0.00000 0.00000 -2.64890 1.55798 0.20210 + 33 3S 0.00000 0.00000 -1.10258 0.58995 0.02824 + 34 4PX -0.09207 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 -0.09044 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 -0.13861 -0.17941 0.00559 + 37 5PX 1.27282 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 1.26988 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 -1.49014 2.14866 0.11066 + 40 6D 0 0.00000 0.00000 -0.23329 0.03640 0.01218 + 41 6D+1 0.03946 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.03905 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 -0.00005 0.00220 0.06747 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 1.67650 1.99465 2.03739 2.13783 2.76969 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.03065 0.02957 + 2 2S 0.00000 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0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.947493 0.308409 + 2 H 0.308409 0.435689 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.973141 0.012956 + 2 H 0.012956 0.000948 + Mulliken charges and spin densities: + 1 2 + 1 O -0.255902 0.986097 + 2 H 0.255902 0.013903 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + Electronic spatial extent (au): = 15.1294 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.7923 Tot= 1.7923 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.3243 YY= -6.5430 ZZ= -4.4141 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.1029 YY= -1.1159 ZZ= 1.0130 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0966 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1683 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.2548 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.4790 YYYY= -5.0096 ZZZZ= -4.8533 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.4147 XXZZ= -1.6549 YYZZ= -1.9351 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.336925730687D+00 E-N=-1.880361344272D+02 KE= 7.537317119178D+01 + Symmetry A1 KE= 6.816106295102D+01 + Symmetry A2 KE= 2.988052651475D-36 + Symmetry B1 KE= 2.494619337918D+00 + Symmetry B2 KE= 4.717488902840D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.629503 29.207103 + 2 O -1.371317 2.778406 + 3 O -0.674001 2.095022 + 4 O -0.640622 2.358744 + 5 O -0.551952 2.494619 + 6 V 0.142559 0.585680 + 7 V 0.545655 1.357014 + 8 V 0.689682 1.464593 + 9 V 0.718606 1.769844 + 10 V 0.764197 1.904732 + 11 V 0.863601 1.099801 + 12 V 0.881017 1.098347 + 13 V 1.082256 2.472232 + 14 V 1.484586 2.670664 + 15 V 1.674994 2.230050 + 16 V 1.676498 2.229709 + 17 V 1.994650 2.569734 + 18 V 2.037395 2.571180 + 19 V 2.137831 2.872873 + 20 V 2.769692 4.199628 + 21 V 3.474414 3.841983 + 22 V 3.474463 3.842184 + 23 V 3.713547 5.775571 + 24 V 3.745602 5.694430 + 25 V 3.960564 6.311158 + 26 V 3.994061 6.312613 + 27 V 4.035154 5.862586 + 28 V 4.388469 6.490948 + 29 V 4.435428 6.569923 + 30 V 4.731439 7.729402 + 31 V 5.067913 8.344156 + 32 V 5.514674 6.425734 + 33 V 5.514727 6.426082 + 34 V 5.779128 6.703989 + 35 V 5.779429 6.707720 + 36 V 6.659785 9.286622 + 37 V 6.660845 9.285511 + 38 V 6.766928 9.168042 + 39 V 6.828201 9.158760 + 40 V 6.843521 11.295628 + 41 V 7.006711 8.331719 + 42 V 7.056827 8.342359 + 43 V 7.490259 10.267787 + 44 V 10.752337 26.294955 + Total kinetic energy from orbitals= 7.786779052970D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 3.805957 -1.909198 -1.896759 + 2 Atom -0.029595 -0.118303 0.147898 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.9092 138.148 49.295 46.081 0.0000 1.0000 0.0000 + 1 O(17) Bbb -1.8968 137.248 48.974 45.781 0.0000 0.0000 1.0000 + Bcc 3.8060 -275.396 -98.268 -91.862 1.0000 0.0000 0.0000 + + Baa -0.1183 -63.121 -22.523 -21.055 0.0000 1.0000 0.0000 + 2 H(1) Bbb -0.0296 -15.790 -5.634 -5.267 1.0000 0.0000 0.0000 + Bcc 0.1479 78.911 28.157 26.322 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 04:53:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H1O1(2)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\O\H,1,0.97613331\\Ve + rsion=ES64L-G09RevD.01\HF=-75.414184\MP2=-75.6192146\MP3=-75.6312141\P + UHF=-75.414184\PMP2-0=-75.6192146\MP4SDQ=-75.6322603\CCSD=-75.6324862\ + CCSD(T)=-75.6376599\RMSD=2.786e-09\PG=C*V [C*(H1O1)]\\@ + + + KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT + KING- HOW GOES THE BATTLE + KNIGHT- THE SITUATION IS QUITE FLUID + KING- WHAT DOES *THAT* MEAN + KNIGHT- WE'RE UP THE CREEK + THE WIZARD OF ID + Job cpu time: 0 days 0 hours 0 minutes 24.2 seconds. + File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 04:53:36 2019. diff --git a/G09/Molecules/VTZ/OH.xyz b/G09/Molecules/VTZ/OH.xyz new file mode 100644 index 0000000..76ec52a --- /dev/null +++ b/G09/Molecules/VTZ/OH.xyz @@ -0,0 +1,5 @@ +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/G09/Molecules/VTZ/P2.inp b/G09/Molecules/VTZ/P2.inp new file mode 100644 index 0000000..d34c0f7 --- /dev/null +++ b/G09/Molecules/VTZ/P2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/G09/Molecules/VTZ/P2.out b/G09/Molecules/VTZ/P2.out new file mode 100644 index 0000000..14d8765 --- /dev/null +++ b/G09/Molecules/VTZ/P2.out @@ -0,0 +1,3471 @@ + Entering Gaussian System, Link 0=g09 + Input=P2.inp + Output=P2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193204.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193205. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 04:53:36 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + P 1 PP + Variables: + PP 1.89532 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 31 31 + AtmWgt= 30.9737634 30.9737634 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 1.1316000 1.1316000 + AtZNuc= 15.0000000 15.0000000 + Leave Link 101 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 15 0 0.000000 0.000000 1.895316 + --------------------------------------------------------------------- + Stoichiometry P2 + Framework group D*H[C*(P.P)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.947658 + 2 15 0 0.000000 0.000000 -0.947658 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665 + Leave Link 202 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 24 primitive shells out of 120 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611 + 0.3124000000D+06 0.5764091004D-04 + 0.4680000000D+05 0.4478410293D-03 + 0.1065000000D+05 0.2346978532D-02 + 0.3018000000D+04 0.9772573146D-02 + 0.9868000000D+03 0.3411096726D-01 + 0.3574000000D+03 0.1000955474D+00 + 0.1396000000D+03 0.2340950740D+00 + 0.5763000000D+02 0.3818858240D+00 + 0.2460000000D+02 0.3174111914D+00 + 0.1012000000D+02 0.7089576183D-01 + 0.1805000000D+01 0.4038263680D-02 + Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611 + 0.3018000000D+04 -0.1081317431D-04 + 0.9868000000D+03 -0.2023738393D-03 + 0.3574000000D+03 -0.1662574110D-02 + 0.1396000000D+03 -0.1076395590D-01 + 0.5763000000D+02 -0.4608972279D-01 + 0.2460000000D+02 -0.1034635888D+00 + 0.1012000000D+02 0.5591776592D-01 + 0.4283000000D+01 0.5310306353D+00 + 0.1805000000D+01 0.5202543715D+00 + Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611 + 0.3018000000D+04 -0.1892550663D-05 + 0.9868000000D+03 0.5428187278D-05 + 0.1396000000D+03 0.2660144015D-03 + 0.5763000000D+02 0.9877977341D-03 + 0.2460000000D+02 0.4720659090D-02 + 0.1012000000D+02 -0.3298171869D-02 + 0.4283000000D+01 -0.7260629942D-01 + 0.1805000000D+01 -0.3366220404D+00 + 0.2782000000D+00 0.1153296401D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611 + 0.6158000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.790814276611 + 0.1055000000D+00 0.1000000000D+01 + Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.790814276611 + 0.5049000000D+03 0.2432259834D-02 + 0.1194000000D+03 0.1929407536D-01 + 0.3796000000D+02 0.8841910987D-01 + 0.1395000000D+02 0.2545303458D+00 + 0.5457000000D+01 0.4398877607D+00 + 0.2177000000D+01 0.3832874854D+00 + Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.790814276611 + 0.1194000000D+03 -0.9580976701D-04 + 0.3796000000D+02 -0.7898985479D-03 + 0.1395000000D+02 -0.6425118319D-02 + 0.5457000000D+01 -0.1491216401D-01 + 0.2177000000D+01 -0.3173538774D-01 + 0.2877000000D+00 0.1011555363D+01 + Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.790814276611 + 0.8010000000D+00 0.1000000000D+01 + Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.790814276611 + 0.9714000000D-01 0.1000000000D+01 + Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.790814276611 + 0.2160000000D+00 0.1000000000D+01 + Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.790814276611 + 0.6520000000D+00 0.1000000000D+01 + Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.790814276611 + 0.4520000000D+00 0.1000000000D+01 + Atom P2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -1.790814276611 + 0.3124000000D+06 0.5764091004D-04 + 0.4680000000D+05 0.4478410293D-03 + 0.1065000000D+05 0.2346978532D-02 + 0.3018000000D+04 0.9772573146D-02 + 0.9868000000D+03 0.3411096726D-01 + 0.3574000000D+03 0.1000955474D+00 + 0.1396000000D+03 0.2340950740D+00 + 0.5763000000D+02 0.3818858240D+00 + 0.2460000000D+02 0.3174111914D+00 + 0.1012000000D+02 0.7089576183D-01 + 0.1805000000D+01 0.4038263680D-02 + Atom P2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -1.790814276611 + 0.3018000000D+04 -0.1081317431D-04 + 0.9868000000D+03 -0.2023738393D-03 + 0.3574000000D+03 -0.1662574110D-02 + 0.1396000000D+03 -0.1076395590D-01 + 0.5763000000D+02 -0.4608972279D-01 + 0.2460000000D+02 -0.1034635888D+00 + 0.1012000000D+02 0.5591776592D-01 + 0.4283000000D+01 0.5310306353D+00 + 0.1805000000D+01 0.5202543715D+00 + Atom P2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -1.790814276611 + 0.3018000000D+04 -0.1892550663D-05 + 0.9868000000D+03 0.5428187278D-05 + 0.1396000000D+03 0.2660144015D-03 + 0.5763000000D+02 0.9877977341D-03 + 0.2460000000D+02 0.4720659090D-02 + 0.1012000000D+02 -0.3298171869D-02 + 0.4283000000D+01 -0.7260629942D-01 + 0.1805000000D+01 -0.3366220404D+00 + 0.2782000000D+00 0.1153296401D+01 + Atom P2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.790814276611 + 0.6158000000D+00 0.1000000000D+01 + Atom P2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -1.790814276611 + 0.1055000000D+00 0.1000000000D+01 + Atom P2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -1.790814276611 + 0.5049000000D+03 0.2432259834D-02 + 0.1194000000D+03 0.1929407536D-01 + 0.3796000000D+02 0.8841910987D-01 + 0.1395000000D+02 0.2545303458D+00 + 0.5457000000D+01 0.4398877607D+00 + 0.2177000000D+01 0.3832874854D+00 + Atom P2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -1.790814276611 + 0.1194000000D+03 -0.9580976701D-04 + 0.3796000000D+02 -0.7898985479D-03 + 0.1395000000D+02 -0.6425118319D-02 + 0.5457000000D+01 -0.1491216401D-01 + 0.2177000000D+01 -0.3173538774D-01 + 0.2877000000D+00 0.1011555363D+01 + Atom P2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -1.790814276611 + 0.8010000000D+00 0.1000000000D+01 + Atom P2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -1.790814276611 + 0.9714000000D-01 0.1000000000D+01 + Atom P2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -1.790814276611 + 0.2160000000D+00 0.1000000000D+01 + Atom P2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -1.790814276611 + 0.6520000000D+00 0.1000000000D+01 + Atom P2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -1.790814276611 + 0.4520000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 9 symmetry adapted cartesian basis functions of B2G symmetry. + There are 9 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 18 symmetry adapted cartesian basis functions of B1U symmetry. + There are 9 symmetry adapted cartesian basis functions of B2U symmetry. + There are 9 symmetry adapted cartesian basis functions of B3U symmetry. + There are 15 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 15 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 68 basis functions, 190 primitive gaussians, 78 cartesian basis functions + 15 alpha electrons 15 beta electrons + nuclear repulsion energy 62.8205847303 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 68 RedAO= T EigKep= 2.78D-03 NBF= 15 3 8 8 3 15 8 8 + NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8 + Leave Link 302 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -680.814344916195 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) + (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) + (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) + (DLTG) (DLTG) (DLTG) (DLTG) (DLTU) (DLTU) (PHIU) + (PHIU) (PIG) (PIG) (PHIG) (PHIG) (SGU) (PIU) (PIU) + (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4809903. + IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873 + LenX= 32790873 LenY= 32784348 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -681.432785046281 + DIIS: error= 6.55D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -681.432785046281 IErMin= 1 ErrMin= 6.55D-02 + ErrMax= 6.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01 + IDIUse=3 WtCom= 3.45D-01 WtEn= 6.55D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.385 Goal= None Shift= 0.000 + GapD= 0.385 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.68D-03 MaxDP=5.92D-02 OVMax= 7.22D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -681.461288349489 Delta-E= -0.028503303208 Rises=F Damp=T + DIIS: error= 3.26D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -681.461288349489 IErMin= 2 ErrMin= 3.26D-02 + ErrMax= 3.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-02 BMatP= 1.74D-01 + IDIUse=3 WtCom= 6.74D-01 WtEn= 3.26D-01 + Coeff-Com: -0.942D+00 0.194D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.635D+00 0.163D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.75D-03 MaxDP=2.93D-02 DE=-2.85D-02 OVMax= 1.99D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -681.489392094780 Delta-E= -0.028103745291 Rises=F Damp=F + DIIS: error= 2.02D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -681.489392094780 IErMin= 3 ErrMin= 2.02D-03 + ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-05 BMatP= 4.24D-02 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 + Coeff-Com: -0.102D-03-0.103D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.100D-03-0.101D-01 0.101D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=2.12D-04 MaxDP=3.35D-03 DE=-2.81D-02 OVMax= 6.49D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -681.489553811245 Delta-E= -0.000161716464 Rises=F Damp=F + DIIS: error= 5.53D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -681.489553811245 IErMin= 4 ErrMin= 5.53D-04 + ErrMax= 5.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 8.46D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03 + Coeff-Com: 0.332D-01-0.705D-01-0.826D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.330D-01-0.702D-01-0.822D-01 0.112D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=7.05D-05 MaxDP=1.19D-03 DE=-1.62D-04 OVMax= 2.07D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -681.489575264623 Delta-E= -0.000021453379 Rises=F Damp=F + DIIS: error= 1.24D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -681.489575264623 IErMin= 5 ErrMin= 1.24D-04 + ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 8.18D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 + Coeff-Com: -0.495D-02 0.120D-01-0.424D-01-0.232D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.495D-02 0.120D-01-0.424D-01-0.232D+00 0.127D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=2.25D-05 MaxDP=3.38D-04 DE=-2.15D-05 OVMax= 6.89D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -681.489576953765 Delta-E= -0.000001689142 Rises=F Damp=F + DIIS: error= 2.45D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -681.489576953765 IErMin= 6 ErrMin= 2.45D-05 + ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 5.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D-03-0.119D-02 0.126D-01 0.139D-01-0.231D+00 0.121D+01 + Coeff: 0.409D-03-0.119D-02 0.126D-01 0.139D-01-0.231D+00 0.121D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=2.91D-06 MaxDP=4.07D-05 DE=-1.69D-06 OVMax= 1.24D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -681.489576993041 Delta-E= -0.000000039276 Rises=F Damp=F + DIIS: error= 6.96D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -681.489576993041 IErMin= 7 ErrMin= 6.96D-06 + ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-10 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D-03-0.228D-03-0.225D-02 0.930D-02 0.444D-02-0.403D+00 + Coeff-Com: 0.139D+01 + Coeff: 0.121D-03-0.228D-03-0.225D-02 0.930D-02 0.444D-02-0.403D+00 + Coeff: 0.139D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=1.33D-05 DE=-3.93D-08 OVMax= 4.39D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -681.489576995740 Delta-E= -0.000000002699 Rises=F Damp=F + DIIS: error= 2.10D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -681.489576995740 IErMin= 8 ErrMin= 2.10D-07 + ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 7.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.250D-04 0.480D-04 0.355D-03-0.170D-02-0.932D-04 0.736D-01 + Coeff-Com: -0.285D+00 0.121D+01 + Coeff: -0.250D-04 0.480D-04 0.355D-03-0.170D-02-0.932D-04 0.736D-01 + Coeff: -0.285D+00 0.121D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=5.08D-08 MaxDP=6.39D-07 DE=-2.70D-09 OVMax= 1.60D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -681.489576995744 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.38D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -681.489576995744 IErMin= 9 ErrMin= 2.38D-08 + ErrMax= 2.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-14 BMatP= 2.47D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.463D-05-0.878D-05-0.580D-04 0.279D-03 0.517D-04-0.129D-01 + Coeff-Com: 0.513D-01-0.266D+00 0.123D+01 + Coeff: 0.463D-05-0.878D-05-0.580D-04 0.279D-03 0.517D-04-0.129D-01 + Coeff: 0.513D-01-0.266D+00 0.123D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=5.99D-09 MaxDP=7.30D-08 DE=-4.09D-12 OVMax= 1.13D-07 + + SCF Done: E(ROHF) = -681.489576996 A.U. after 9 cycles + NFock= 9 Conv=0.60D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.813876540484D+02 PE=-1.749863163571D+03 EE= 3.241653477964D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 04:53:38 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.44D-04 + Largest core mixing into a valence orbital is 2.14D-04 + Largest valence mixing into a core orbital is 5.44D-04 + Largest core mixing into a valence orbital is 2.14D-04 + Range of M.O.s used for correlation: 11 68 + NBasis= 68 NAE= 15 NBE= 15 NFC= 10 NFV= 0 + NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53 + Singles contribution to E2= -0.7357130785D-15 + Leave Link 801 at Wed Mar 27 04:53:39 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33215346 + LASXX= 58091 LTotXX= 58091 LenRXX= 120489 + LTotAB= 62398 MaxLAS= 502860 LenRXY= 0 + NonZer= 178580 LenScr= 720896 LnRSAI= 502860 + LnScr1= 1441792 LExtra= 0 Total= 2786037 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33215346 + LASXX= 58091 LTotXX= 58091 LenRXX= 110009 + LTotAB= 51918 MaxLAS= 502860 LenRXY= 0 + NonZer= 168100 LenScr= 720896 LnRSAI= 502860 + LnScr1= 1441792 LExtra= 0 Total= 2775557 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2198126352D-01 E2= -0.3398005649D-01 + alpha-beta T2 = 0.1264437896D+00 E2= -0.2114663401D+00 + beta-beta T2 = 0.2198126352D-01 E2= -0.3398005649D-01 + ANorm= 0.1081853186D+01 + E2 = -0.2794264531D+00 EUMP2 = -0.68176900344881D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.68148957700D+03 E(PMP2)= -0.68176900345D+03 + Leave Link 804 at Wed Mar 27 04:53:40 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4702969. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.31119378D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5419130D-01 conv= 1.00D-05. + RLE energy= -0.2657505069 + E3= -0.16739646D-01 EROMP3= -0.68178574309D+03 + E4(SDQ)= 0.12940951D-03 ROMP4(SDQ)= -0.68178561368D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26504672 E(Corr)= -681.75462372 + NORM(A)= 0.10725360D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.4639583D-01 conv= 1.00D-05. + RLE energy= -0.2746025785 + DE(Corr)= -0.28233096 E(CORR)= -681.77190796 Delta=-1.73D-02 + NORM(A)= 0.10774881D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6283172D-01 conv= 1.00D-05. + RLE energy= -0.2827031973 + DE(Corr)= -0.28814229 E(CORR)= -681.77771928 Delta=-5.81D-03 + NORM(A)= 0.10836032D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1079825D-01 conv= 1.00D-05. + RLE energy= -0.2943215736 + DE(Corr)= -0.28937839 E(CORR)= -681.77895539 Delta=-1.24D-03 + NORM(A)= 0.10956057D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.4425000D-02 conv= 1.00D-05. + RLE energy= -0.2949940490 + DE(Corr)= -0.29522538 E(CORR)= -681.78480238 Delta=-5.85D-03 + NORM(A)= 0.10967927D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4840573D-02 conv= 1.00D-05. + RLE energy= -0.2958475123 + DE(Corr)= -0.29542397 E(CORR)= -681.78500097 Delta=-1.99D-04 + NORM(A)= 0.10978859D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4771964D-03 conv= 1.00D-05. + RLE energy= -0.2958349184 + DE(Corr)= -0.29583953 E(CORR)= -681.78541652 Delta=-4.16D-04 + NORM(A)= 0.10978925D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.2122185D-04 conv= 1.00D-05. + RLE energy= -0.2958397225 + DE(Corr)= -0.29583904 E(CORR)= -681.78541604 Delta= 4.84D-07 + NORM(A)= 0.10978920D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5359233D-04 conv= 1.00D-05. + RLE energy= -0.2958378665 + DE(Corr)= -0.29583757 E(CORR)= -681.78541457 Delta= 1.47D-06 + NORM(A)= 0.10978918D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.7068110D-05 conv= 1.00D-05. + RLE energy= -0.2958388912 + DE(Corr)= -0.29583857 E(CORR)= -681.78541557 Delta=-9.99D-07 + NORM(A)= 0.10978921D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2353878D-05 conv= 1.00D-05. + RLE energy= -0.2958386360 + DE(Corr)= -0.29583860 E(CORR)= -681.78541560 Delta=-3.00D-08 + NORM(A)= 0.10978920D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7576063D-06 conv= 1.00D-05. + RLE energy= -0.2958387370 + DE(Corr)= -0.29583871 E(CORR)= -681.78541570 Delta=-1.06D-07 + NORM(A)= 0.10978921D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5188566D-06 conv= 1.00D-05. + RLE energy= -0.2958387061 + DE(Corr)= -0.29583869 E(CORR)= -681.78541569 Delta= 1.23D-08 + NORM(A)= 0.10978921D+01 + CI/CC converged in 13 iterations to DelEn= 1.23D-08 Conv= 1.00D-07 ErrA1= 1.52D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 15 15 16 16 -0.117213D+00 + ABAB 14 14 17 17 -0.117213D+00 + Largest amplitude= 1.17D-01 + Time for triples= 114.42 seconds. + T4(CCSD)= -0.22241623D-01 + T5(CCSD)= 0.59631063D-03 + CCSD(T)= -0.68180706100D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 05:05:53 2019, MaxMem= 33554432 cpu: 122.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (DLTG) + (DLTG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) + (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) + (DLTG) (DLTG) (DLTG) (DLTG) (PHIU) (PHIU) (DLTU) + (DLTU) (PHIG) (PHIG) (PIG) (PIG) (SGU) (PIU) (PIU) + (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -79.97334 -79.97333 -7.51630 -7.51561 -5.40821 + Alpha occ. eigenvalues -- -5.40715 -5.40715 -5.40689 -5.40689 -5.40590 + Alpha occ. eigenvalues -- -0.89983 -0.60600 -0.40640 -0.36971 -0.36971 + Alpha virt. eigenvalues -- 0.02410 0.02410 0.17540 0.29180 0.33754 + Alpha virt. eigenvalues -- 0.33754 0.37443 0.37840 0.37840 0.40006 + Alpha virt. eigenvalues -- 0.46567 0.46567 0.47266 0.47266 0.55357 + Alpha virt. eigenvalues -- 0.55357 0.62439 0.78541 0.78541 0.78591 + Alpha virt. eigenvalues -- 1.07871 1.35158 1.35254 1.35254 1.42356 + Alpha virt. eigenvalues -- 1.42356 1.50328 1.50328 1.51199 1.51199 + Alpha virt. eigenvalues -- 1.55136 1.55136 1.64737 1.64737 1.65790 + Alpha virt. eigenvalues -- 1.65790 1.71711 1.83016 1.83016 1.90484 + Alpha virt. eigenvalues -- 1.93317 1.93317 2.08582 2.08582 2.15452 + Alpha virt. eigenvalues -- 2.20460 2.20460 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0.000000 + Electronic spatial extent (au): = 154.4965 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.4336 YY= -26.4336 ZZ= -25.5295 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3014 YY= -0.3014 ZZ= 0.6027 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -41.8029 YYYY= -41.8029 ZZZZ= -186.9798 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.9343 XXZZ= -35.5368 YYZZ= -35.5368 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.282058473027D+01 E-N=-1.749863163861D+03 KE= 6.813876540484D+02 + Symmetry AG KE= 2.808067353271D+02 + Symmetry B1G KE= 1.534214352023D-34 + Symmetry B2G KE= 2.954138235717D+01 + Symmetry B3G KE= 2.954138235717D+01 + Symmetry AU KE= 1.065505033744D-33 + Symmetry B1U KE= 2.776879391946D+02 + Symmetry B2U KE= 3.190510740620D+01 + Symmetry B3U KE= 3.190510740620D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -79.973335 106.215049 + 2 (SGU)--O -79.973329 106.214978 + 3 (SGG)--O -7.516302 15.860054 + 4 (SGU)--O -7.515607 15.872389 + 5 (SGG)--O -5.408214 14.766719 + 6 (PIU)--O -5.407147 14.767245 + 7 (PIU)--O -5.407147 14.767245 + 8 (PIG)--O -5.406887 14.770691 + 9 (PIG)--O -5.406887 14.770691 + 10 (SGU)--O -5.405903 14.807155 + 11 (SGG)--O -0.899826 1.883992 + 12 (SGU)--O -0.605997 1.949448 + 13 (SGG)--O -0.406401 1.677553 + 14 (PIU)--O -0.369712 1.185309 + 15 (PIU)--O -0.369712 1.185309 + 16 (PIG)--V 0.024101 1.180909 + 17 (PIG)--V 0.024101 1.180909 + 18 (SGU)--V 0.175401 0.860636 + 19 (SGG)--V 0.291801 0.812609 + 20 (PIU)--V 0.337537 0.792170 + 21 (PIU)--V 0.337537 0.792170 + 22 (SGG)--V 0.374428 1.295907 + 23 (DLTG)--V 0.378397 0.751333 + 24 (DLTG)--V 0.378397 0.751333 + 25 (SGU)--V 0.400061 1.536211 + 26 (PIG)--V 0.465669 1.413027 + 27 (PIG)--V 0.465669 1.413027 + 28 (PIU)--V 0.472661 1.248156 + 29 (PIU)--V 0.472661 1.248156 + 30 (DLTU)--V 0.553567 0.919648 + 31 (DLTU)--V 0.553567 0.919648 + 32 (SGU)--V 0.624391 1.923876 + 33 (PIG)--V 0.785408 1.223454 + 34 (PIG)--V 0.785408 1.223454 + 35 (SGG)--V 0.785913 1.513568 + 36 (SGU)--V 1.078713 2.523046 + 37 (SGG)--V 1.351575 2.204687 + 38 (PIU)--V 1.352539 2.175896 + 39 (PIU)--V 1.352539 2.175896 + 40 (DLTG)--V 1.423564 1.924257 + 41 (DLTG)--V 1.423564 1.924257 + 42 (DLTG)--V 1.503279 2.617754 + 43 (DLTG)--V 1.503279 2.617754 + 44 (PHIU)--V 1.511992 1.965602 + 45 (PHIU)--V 1.511992 1.965602 + 46 (DLTU)--V 1.551364 2.685288 + 47 (DLTU)--V 1.551364 2.685288 + 48 (PHIG)--V 1.647372 2.110371 + 49 (PHIG)--V 1.647372 2.110371 + 50 (PIG)--V 1.657897 2.797457 + 51 (PIG)--V 1.657897 2.797457 + 52 (SGU)--V 1.717108 2.668528 + 53 (PIU)--V 1.830158 2.619828 + 54 (PIU)--V 1.830158 2.619828 + 55 (SGG)--V 1.904844 4.157855 + 56 (DLTU)--V 1.933170 2.429718 + 57 (DLTU)--V 1.933170 2.429718 + 58 (PIG)--V 2.085822 5.213870 + 59 (PIG)--V 2.085822 5.213870 + 60 (SGU)--V 2.154524 4.502638 + 61 (PIU)--V 2.204598 7.745608 + 62 (PIU)--V 2.204598 7.745608 + 63 (PIG)--V 2.623279 5.628004 + 64 (PIG)--V 2.623279 5.628004 + 65 (SGU)--V 2.717232 8.608252 + 66 (SGG)--V 2.840793 7.122632 + 67 (SGG)--V 3.063202 9.888626 + 68 (SGU)--V 4.663151 10.847249 + Total kinetic energy from orbitals= 6.813876540484D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 05:05:53 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\P2\LOOS\27-Mar-2019\0\\#p + ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\P\P,1,1.8953162\\Version= + ES64L-G09RevD.01\State=1-SGG\HF=-681.489577\MP2=-681.7690034\MP3=-681. + 7857431\PUHF=-681.489577\PMP2-0=-681.7690034\MP4SDQ=-681.7856137\CCSD= + -681.7854157\CCSD(T)=-681.807061\RMSD=5.993e-09\PG=D*H [C*(P1.P1)]\\@ + + + PERICLES, SOPHOCLES, + PELOPONESIAN WAR, + FRENCH VERBS, LATIN VERBS + H2SO4. + Job cpu time: 0 days 0 hours 2 minutes 6.2 seconds. + File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 05:05:53 2019. diff --git a/G09/Molecules/VTZ/P2.xyz b/G09/Molecules/VTZ/P2.xyz new file mode 100644 index 0000000..c26204e --- /dev/null +++ b/G09/Molecules/VTZ/P2.xyz @@ -0,0 +1,5 @@ +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/G09/Molecules/VTZ/PH2.inp b/G09/Molecules/VTZ/PH2.inp new file mode 100644 index 0000000..a4f80f8 --- /dev/null +++ b/G09/Molecules/VTZ/PH2.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/G09/Molecules/VTZ/PH2.out b/G09/Molecules/VTZ/PH2.out new file mode 100644 index 0000000..3ed7a73 --- /dev/null +++ b/G09/Molecules/VTZ/PH2.out @@ -0,0 +1,3027 @@ + Entering Gaussian System, Link 0=g09 + Input=PH2.inp + Output=PH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193287.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193288. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 05:05:54 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + P + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.42692 + A 45.79312 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 31 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 + NucSpn= 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 05:05:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.022856 0.000000 0.994923 + 3 1 0 -1.022856 0.000000 0.994923 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 P 0.000000 + 2 H 1.426922 0.000000 + 3 H 1.426922 2.045712 0.000000 + Stoichiometry H2P(2) + Framework group C2V[C2(P),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.117050 + 2 1 0 0.000000 1.022856 -0.877873 + 3 1 0 0.000000 -1.022856 -0.877873 + --------------------------------------------------------------------- + Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356 + Leave Link 202 at Wed Mar 27 05:05:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 76 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699 + 0.3124000000D+06 0.5764091004D-04 + 0.4680000000D+05 0.4478410293D-03 + 0.1065000000D+05 0.2346978532D-02 + 0.3018000000D+04 0.9772573146D-02 + 0.9868000000D+03 0.3411096726D-01 + 0.3574000000D+03 0.1000955474D+00 + 0.1396000000D+03 0.2340950740D+00 + 0.5763000000D+02 0.3818858240D+00 + 0.2460000000D+02 0.3174111914D+00 + 0.1012000000D+02 0.7089576183D-01 + 0.1805000000D+01 0.4038263680D-02 + Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699 + 0.3018000000D+04 -0.1081317431D-04 + 0.9868000000D+03 -0.2023738393D-03 + 0.3574000000D+03 -0.1662574110D-02 + 0.1396000000D+03 -0.1076395590D-01 + 0.5763000000D+02 -0.4608972279D-01 + 0.2460000000D+02 -0.1034635888D+00 + 0.1012000000D+02 0.5591776592D-01 + 0.4283000000D+01 0.5310306353D+00 + 0.1805000000D+01 0.5202543715D+00 + Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699 + 0.3018000000D+04 -0.1892550663D-05 + 0.9868000000D+03 0.5428187278D-05 + 0.1396000000D+03 0.2660144015D-03 + 0.5763000000D+02 0.9877977341D-03 + 0.2460000000D+02 0.4720659090D-02 + 0.1012000000D+02 -0.3298171869D-02 + 0.4283000000D+01 -0.7260629942D-01 + 0.1805000000D+01 -0.3366220404D+00 + 0.2782000000D+00 0.1153296401D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699 + 0.6158000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.221191969699 + 0.1055000000D+00 0.1000000000D+01 + Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.221191969699 + 0.5049000000D+03 0.2432259834D-02 + 0.1194000000D+03 0.1929407536D-01 + 0.3796000000D+02 0.8841910987D-01 + 0.1395000000D+02 0.2545303458D+00 + 0.5457000000D+01 0.4398877607D+00 + 0.2177000000D+01 0.3832874854D+00 + Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.221191969699 + 0.1194000000D+03 -0.9580976701D-04 + 0.3796000000D+02 -0.7898985479D-03 + 0.1395000000D+02 -0.6425118319D-02 + 0.5457000000D+01 -0.1491216401D-01 + 0.2177000000D+01 -0.3173538774D-01 + 0.2877000000D+00 0.1011555363D+01 + Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.221191969699 + 0.8010000000D+00 0.1000000000D+01 + Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.221191969699 + 0.9714000000D-01 0.1000000000D+01 + Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.221191969699 + 0.2160000000D+00 0.1000000000D+01 + Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.221191969699 + 0.6520000000D+00 0.1000000000D+01 + Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.221191969699 + 0.4520000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 1.932917291972 -1.658939772743 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 1.932917291972 -1.658939772743 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 1.932917291972 -1.658939772743 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 1.932917291972 -1.658939772743 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 1.932917291972 -1.658939772743 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 1.932917291972 -1.658939772743 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -1.932917291972 -1.658939772743 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 20 S 1 bf 50 - 50 0.000000000000 -1.932917291972 -1.658939772743 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -1.932917291972 -1.658939772743 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -1.932917291972 -1.658939772743 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -1.932917291972 -1.658939772743 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -1.932917291972 -1.658939772743 + 0.1057000000D+01 0.1000000000D+01 + There are 29 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 13 symmetry adapted cartesian basis functions of B1 symmetry. + There are 20 symmetry adapted cartesian basis functions of B2 symmetry. + There are 25 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 12 symmetry adapted basis functions of B1 symmetry. + There are 18 symmetry adapted basis functions of B2 symmetry. + 62 basis functions, 129 primitive gaussians, 69 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 11.3842458882 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 05:05:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 62 RedAO= T EigKep= 5.72D-03 NBF= 25 7 12 18 + NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 12 18 + Leave Link 302 at Wed Mar 27 05:05:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 05:05:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -341.551825482091 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) + (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) + (A2) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) + (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) + (A1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) + (A1) (B2) (A1) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Wed Mar 27 05:05:54 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3935050. + IVT= 33899 IEndB= 33899 NGot= 33554432 MDV= 32531036 + LenX= 32531036 LenY= 32525834 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -341.857321638481 + DIIS: error= 5.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -341.857321638481 IErMin= 1 ErrMin= 5.06D-02 + ErrMax= 5.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-02 BMatP= 8.81D-02 + IDIUse=3 WtCom= 4.94D-01 WtEn= 5.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.268 Goal= None Shift= 0.000 + GapD= 0.268 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.72D-03 MaxDP=6.57D-02 OVMax= 4.37D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -341.868786802682 Delta-E= -0.011465164201 Rises=F Damp=T + DIIS: error= 2.50D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -341.868786802682 IErMin= 2 ErrMin= 2.50D-02 + ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 8.81D-02 + IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01 + Coeff-Com: -0.973D+00 0.197D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.729D+00 0.173D+01 + Gap= 0.251 Goal= None Shift= 0.000 + RMSDP=1.43D-03 MaxDP=3.08D-02 DE=-1.15D-02 OVMax= 1.87D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -341.881137734775 Delta-E= -0.012350932093 Rises=F Damp=F + DIIS: error= 3.07D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -341.881137734775 IErMin= 3 ErrMin= 3.07D-03 + ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 2.18D-02 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 + Coeff-Com: -0.172D+00 0.327D+00 0.845D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.167D+00 0.317D+00 0.849D+00 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=1.79D-04 MaxDP=6.67D-03 DE=-1.24D-02 OVMax= 1.11D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -341.881306570710 Delta-E= -0.000168835935 Rises=F Damp=F + DIIS: error= 7.68D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -341.881306570710 IErMin= 4 ErrMin= 7.68D-04 + ErrMax= 7.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-06 BMatP= 1.12D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.68D-03 + Coeff-Com: 0.104D-01-0.230D-01-0.234D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.104D-01-0.228D-01-0.232D+00 0.124D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=5.91D-05 MaxDP=1.47D-03 DE=-1.69D-04 OVMax= 3.63D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -341.881328284450 Delta-E= -0.000021713741 Rises=F Damp=F + DIIS: error= 1.97D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -341.881328284450 IErMin= 5 ErrMin= 1.97D-04 + ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 9.18D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 + Coeff-Com: -0.452D-02 0.999D-02-0.870D-02-0.149D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.451D-02 0.997D-02-0.869D-02-0.148D+00 0.115D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=1.50D-05 MaxDP=3.22D-04 DE=-2.17D-05 OVMax= 8.55D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -341.881329527789 Delta-E= -0.000001243338 Rises=F Damp=F + DIIS: error= 4.01D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -341.881329527789 IErMin= 6 ErrMin= 4.01D-05 + ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 4.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-02-0.204D-02-0.761D-03-0.215D-01-0.119D+00 0.114D+01 + Coeff: 0.110D-02-0.204D-02-0.761D-03-0.215D-01-0.119D+00 0.114D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=4.34D-06 MaxDP=6.92D-05 DE=-1.24D-06 OVMax= 1.98D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -341.881329605946 Delta-E= -0.000000078157 Rises=F Damp=F + DIIS: error= 5.86D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -341.881329605946 IErMin= 7 ErrMin= 5.86D-06 + ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 2.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.762D-04-0.239D-03 0.109D-02 0.547D-02-0.467D-01 0.236D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.762D-04-0.239D-03 0.109D-02 0.547D-02-0.467D-01 0.236D-01 + Coeff: 0.102D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=8.25D-07 MaxDP=1.27D-05 DE=-7.82D-08 OVMax= 2.39D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -341.881329608125 Delta-E= -0.000000002179 Rises=F Damp=F + DIIS: error= 1.74D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -341.881329608125 IErMin= 8 ErrMin= 1.74D-06 + ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 1.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D-04-0.303D-04-0.165D-03 0.171D-02 0.101D-01-0.734D-01 + Coeff-Com: -0.984D-01 0.116D+01 + Coeff: 0.170D-04-0.303D-04-0.165D-03 0.171D-02 0.101D-01-0.734D-01 + Coeff: -0.984D-01 0.116D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=2.63D-07 MaxDP=3.18D-06 DE=-2.18D-09 OVMax= 7.69D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -341.881329608279 Delta-E= -0.000000000154 Rises=F Damp=F + DIIS: error= 2.60D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -341.881329608279 IErMin= 9 ErrMin= 2.60D-07 + ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 5.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D-04-0.278D-04 0.266D-04-0.607D-03-0.917D-03 0.171D-01 + Coeff-Com: -0.128D-01-0.242D+00 0.124D+01 + Coeff: 0.149D-04-0.278D-04 0.266D-04-0.607D-03-0.917D-03 0.171D-01 + Coeff: -0.128D-01-0.242D+00 0.124D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=3.00D-08 MaxDP=4.75D-07 DE=-1.54D-10 OVMax= 1.23D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -341.881329608282 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 7.14D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -341.881329608282 IErMin=10 ErrMin= 7.14D-08 + ErrMax= 7.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-14 BMatP= 1.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.162D-05-0.381D-05 0.110D-04 0.854D-04-0.669D-04-0.146D-02 + Coeff-Com: 0.335D-02 0.238D-01-0.245D+00 0.122D+01 + Coeff: 0.162D-05-0.381D-05 0.110D-04 0.854D-04-0.669D-04-0.146D-02 + Coeff: 0.335D-02 0.238D-01-0.245D+00 0.122D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=5.23D-09 MaxDP=1.27D-07 DE=-3.64D-12 OVMax= 3.37D-07 + + SCF Done: E(ROHF) = -341.881329608 A.U. after 10 cycles + NFock= 10 Conv=0.52D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.418495847362D+02 PE=-8.372574481291D+02 EE= 1.421422878964D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 05:05:55 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.19D-04 + Largest core mixing into a valence orbital is 1.47D-04 + Largest valence mixing into a core orbital is 5.43D-04 + Largest core mixing into a valence orbital is 1.54D-04 + Range of M.O.s used for correlation: 6 62 + NBasis= 62 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 57 NOA= 4 NOB= 3 NVA= 53 NVB= 54 + Singles contribution to E2= -0.2992215877D-02 + Leave Link 801 at Wed Mar 27 05:05:56 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33242767 + LASXX= 88542 LTotXX= 88542 LenRXX= 183223 + LTotAB= 94681 MaxLAS= 395352 LenRXY= 0 + NonZer= 271765 LenScr= 786432 LnRSAI= 395352 + LnScr1= 1179648 LExtra= 0 Total= 2544655 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33242767 + LASXX= 68438 LTotXX= 68438 LenRXX= 131786 + LTotAB= 63348 MaxLAS= 296514 LenRXY= 0 + NonZer= 200224 LenScr= 720896 LnRSAI= 296514 + LnScr1= 786432 LExtra= 0 Total= 1935628 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8679563435D-02 E2= -0.1735989309D-01 + alpha-beta T2 = 0.4988309370D-01 E2= -0.1165443657D+00 + beta-beta T2 = 0.3275494964D-02 E2= -0.6890326801D-02 + ANorm= 0.1031723669D+01 + E2 = -0.1437868015D+00 EUMP2 = -0.34202511640977D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.34188132961D+03 E(PMP2)= -0.34202511641D+03 + Leave Link 804 at Wed Mar 27 05:05:57 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3855107. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.26801692D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.6112302D-02 conv= 1.00D-05. + RLE energy= -0.1399508714 + E3= -0.22894006D-01 EROMP3= -0.34204801042D+03 + E4(SDQ)= -0.27136064D-02 ROMP4(SDQ)= -0.34205072402D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13984235 E(Corr)= -342.02117196 + NORM(A)= 0.10297243D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.0817395D-01 conv= 1.00D-05. + RLE energy= -0.1446025315 + DE(Corr)= -0.16219708 E(CORR)= -342.04352669 Delta=-2.24D-02 + NORM(A)= 0.10319909D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.7659650D-01 conv= 1.00D-05. + RLE energy= -0.1577054077 + DE(Corr)= -0.16326909 E(CORR)= -342.04459870 Delta=-1.07D-03 + NORM(A)= 0.10395313D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.5022840D-02 conv= 1.00D-05. + RLE energy= -0.1694442336 + DE(Corr)= -0.16648705 E(CORR)= -342.04781666 Delta=-3.22D-03 + NORM(A)= 0.10477776D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.0839884D-03 conv= 1.00D-05. + RLE energy= -0.1691600853 + DE(Corr)= -0.16944657 E(CORR)= -342.05077617 Delta=-2.96D-03 + NORM(A)= 0.10476466D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.5674496D-03 conv= 1.00D-05. + RLE energy= -0.1694639933 + DE(Corr)= -0.16938495 E(CORR)= -342.05071456 Delta= 6.16D-05 + NORM(A)= 0.10478917D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.0841936D-04 conv= 1.00D-05. + RLE energy= -0.1694619178 + DE(Corr)= -0.16946160 E(CORR)= -342.05079121 Delta=-7.67D-05 + NORM(A)= 0.10478906D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3858497D-04 conv= 1.00D-05. + RLE energy= -0.1694604876 + DE(Corr)= -0.16946075 E(CORR)= -342.05079036 Delta= 8.52D-07 + NORM(A)= 0.10478890D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.0449031D-05 conv= 1.00D-05. + RLE energy= -0.1694603766 + DE(Corr)= -0.16946042 E(CORR)= -342.05079003 Delta= 3.33D-07 + NORM(A)= 0.10478891D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5381892D-05 conv= 1.00D-05. + RLE energy= -0.1694605473 + DE(Corr)= -0.16946046 E(CORR)= -342.05079007 Delta=-3.99D-08 + NORM(A)= 0.10478892D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.7277397D-06 conv= 1.00D-05. + RLE energy= -0.1694605606 + DE(Corr)= -0.16946054 E(CORR)= -342.05079015 Delta=-8.20D-08 + NORM(A)= 0.10478892D+01 + CI/CC converged in 11 iterations to DelEn=-8.20D-08 Conv= 1.00D-07 ErrA1= 5.73D-06 Conv= 1.00D-05 + Largest amplitude= 5.72D-02 + Time for triples= 20.08 seconds. + T4(CCSD)= -0.57520424D-02 + T5(CCSD)= 0.46278619D-04 + CCSD(T)= -0.34205649591D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 05:08:15 2019, MaxMem= 33554432 cpu: 24.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) + (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) + (A1) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) + (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) + (A1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (A1) + (B2) (B2) (A1) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -79.95890 -7.50164 -5.40548 -5.39181 -5.39108 + Alpha occ. eigenvalues -- -0.85080 -0.52565 -0.43509 -0.36507 + Alpha virt. eigenvalues -- 0.14261 0.14642 0.29842 0.30930 0.39378 + Alpha virt. eigenvalues -- 0.40756 0.41126 0.41265 0.41533 0.49585 + Alpha virt. eigenvalues -- 0.56302 0.68808 0.77429 0.96718 1.01101 + Alpha virt. eigenvalues -- 1.03758 1.08739 1.25035 1.33444 1.49383 + Alpha virt. eigenvalues -- 1.50200 1.50219 1.56244 1.64577 1.69409 + Alpha virt. eigenvalues -- 1.76882 1.77597 1.78096 1.85927 1.94648 + Alpha virt. eigenvalues -- 1.96255 2.23013 2.37754 2.68043 2.80150 + Alpha virt. eigenvalues -- 2.94459 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12F 0 0.00035 0.00017 0.00017 0.00000 + 29 12F+1 0.00001 0.00001 0.00000 0.00001 + 30 12F-1 0.00458 0.00229 0.00229 0.00000 + 31 12F+2 0.00385 0.00192 0.00192 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 -0.00001 -0.00001 0.00000 -0.00001 + 34 12F-3 0.00107 0.00053 0.00053 0.00000 + 35 2 H 1S 0.23552 0.11776 0.11776 0.00000 + 36 2S 0.52752 0.26376 0.26376 0.00000 + 37 3S 0.18655 0.09327 0.09327 0.00000 + 38 4PX 0.00054 0.00054 0.00000 0.00054 + 39 4PY 0.00211 0.00106 0.00106 0.00000 + 40 4PZ 0.00223 0.00111 0.00111 0.00000 + 41 5PX 0.00445 0.00444 0.00001 0.00444 + 42 5PY 0.00804 0.00402 0.00402 0.00000 + 43 5PZ 0.00773 0.00387 0.00387 0.00000 + 44 6D 0 0.00021 0.00010 0.00010 0.00000 + 45 6D+1 0.00012 0.00012 0.00000 0.00012 + 46 6D-1 0.00034 0.00017 0.00017 0.00000 + 47 6D+2 0.00023 0.00012 0.00012 0.00000 + 48 6D-2 0.00012 0.00012 0.00000 0.00012 + 49 3 H 1S 0.23552 0.11776 0.11776 0.00000 + 50 2S 0.52752 0.26376 0.26376 0.00000 + 51 3S 0.18655 0.09327 0.09327 0.00000 + 52 4PX 0.00054 0.00054 0.00000 0.00054 + 53 4PY 0.00211 0.00106 0.00106 0.00000 + 54 4PZ 0.00223 0.00111 0.00111 0.00000 + 55 5PX 0.00445 0.00444 0.00001 0.00444 + 56 5PY 0.00804 0.00402 0.00402 0.00000 + 57 5PZ 0.00773 0.00387 0.00387 0.00000 + 58 6D 0 0.00021 0.00010 0.00010 0.00000 + 59 6D+1 0.00012 0.00012 0.00000 0.00012 + 60 6D-1 0.00034 0.00017 0.00017 0.00000 + 61 6D+2 0.00023 0.00012 0.00012 0.00000 + 62 6D-2 0.00012 0.00012 0.00000 0.00012 + Condensed to atoms (all electrons): + 1 2 3 + 1 P 14.342387 0.353102 0.353102 + 2 H 0.353102 0.639632 -0.017028 + 3 H 0.353102 -0.017028 0.639632 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 P 0.979739 0.004918 0.004918 + 2 H 0.004918 0.000284 0.000011 + 3 H 0.004918 0.000011 0.000284 + Mulliken charges and spin densities: + 1 2 + 1 P -0.048590 0.989575 + 2 H 0.024295 0.005213 + 3 H 0.024295 0.005213 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 1.000000 + Electronic spatial extent (au): = 47.1697 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.6457 Tot= 0.6457 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.1651 YY= -14.1149 ZZ= -15.7240 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1637 YY= 0.8864 ZZ= -0.7227 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2091 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3917 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.0818 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -22.7121 YYYY= -30.7705 ZZZZ= -34.0798 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.1404 XXZZ= -9.6649 YYZZ= -9.9893 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.138424588818D+01 E-N=-8.372574481475D+02 KE= 3.418495847362D+02 + Symmetry A1 KE= 2.794218947852D+02 + Symmetry A2 KE= 3.989350287810D-33 + Symmetry B1 KE= 3.084730686277D+01 + Symmetry B2 KE= 3.158038308825D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.958903 106.215127 + 2 (A1)--O -7.501636 15.863841 + 3 (B2)--O -5.405476 14.769969 + 4 (A1)--O -5.391811 14.786723 + 5 (B1)--O -5.391077 14.767707 + 6 (A1)--O -0.850797 1.502430 + 7 (B2)--O -0.525652 1.020223 + 8 (A1)--O -0.435089 1.342825 + 9 (B1)--O -0.365068 1.311893 + 10 (A1)--V 0.142610 0.645219 + 11 (B2)--V 0.146422 0.695589 + 12 (B2)--V 0.298423 0.568797 + 13 (A1)--V 0.309301 0.658153 + 14 (B1)--V 0.393784 1.119690 + 15 (A1)--V 0.407557 0.897694 + 16 (A1)--V 0.411264 1.150717 + 17 (A2)--V 0.412648 0.804908 + 18 (B1)--V 0.415331 0.819036 + 19 (B2)--V 0.495854 1.353262 + 20 (A1)--V 0.563024 1.768248 + 21 (A1)--V 0.688079 1.110470 + 22 (B2)--V 0.774287 1.198454 + 23 (A2)--V 0.967180 1.184142 + 24 (B2)--V 1.011009 1.331606 + 25 (B1)--V 1.037582 1.295222 + 26 (A1)--V 1.087394 1.377243 + 27 (B2)--V 1.250355 1.747311 + 28 (A1)--V 1.334438 2.120856 + 29 (A2)--V 1.493830 2.614798 + 30 (A1)--V 1.501996 2.554214 + 31 (B1)--V 1.502191 2.606074 + 32 (B1)--V 1.562438 2.022415 + 33 (A1)--V 1.645771 2.807839 + 34 (B2)--V 1.694087 2.298988 + 35 (A1)--V 1.768821 2.789174 + 36 (B2)--V 1.775974 2.677890 + 37 (B1)--V 1.780964 2.364287 + 38 (A2)--V 1.859269 2.330454 + 39 (B2)--V 1.946480 3.886775 + 40 (A1)--V 1.962547 2.957126 + 41 (B1)--V 2.230130 7.591295 + 42 (A1)--V 2.377544 7.496734 + 43 (B2)--V 2.680430 6.008948 + 44 (A1)--V 2.801504 4.369721 + 45 (B2)--V 2.944586 5.084018 + 46 (A2)--V 3.470454 3.750074 + 47 (A1)--V 3.530459 3.905716 + 48 (B2)--V 3.532615 3.892404 + 49 (B1)--V 3.654715 3.947867 + 50 (A1)--V 3.841584 7.892941 + 51 (B2)--V 3.855781 4.304555 + 52 (B1)--V 3.893141 4.449896 + 53 (A2)--V 3.915703 4.483828 + 54 (A1)--V 4.019190 4.668622 + 55 (A2)--V 4.220134 4.624331 + 56 (B2)--V 4.247538 4.724928 + 57 (B1)--V 4.261312 4.679705 + 58 (A1)--V 4.425915 5.837955 + 59 (A1)--V 4.472554 4.946237 + 60 (B2)--V 4.473155 5.214157 + 61 (B2)--V 5.018622 5.816483 + 62 (A1)--V 5.595071 7.773312 + Total kinetic energy from orbitals= 3.431614776051D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.533523 -1.266476 -1.267047 + 2 Atom 0.006059 -0.001493 -0.004566 + 3 Atom 0.006059 -0.001493 -0.004566 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.026718 + 3 Atom 0.000000 0.000000 0.026718 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.2670 -273.915 -97.740 -91.368 0.0000 0.0000 1.0000 + 1 P(31) Bbb -1.2665 -273.792 -97.696 -91.327 0.0000 1.0000 0.0000 + Bcc 2.5335 547.707 195.435 182.695 1.0000 0.0000 0.0000 + + Baa -0.0298 -15.895 -5.672 -5.302 0.0000 0.6865 0.7271 + 2 H(1) Bbb 0.0061 3.233 1.154 1.078 1.0000 0.0000 0.0000 + Bcc 0.0237 12.662 4.518 4.224 0.0000 0.7271 -0.6865 + + Baa -0.0298 -15.895 -5.672 -5.302 0.0000 -0.6865 0.7271 + 3 H(1) Bbb 0.0061 3.233 1.154 1.078 1.0000 0.0000 0.0000 + Bcc 0.0237 12.662 4.518 4.224 0.0000 0.7271 0.6865 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 05:08:15 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2P1(2)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1,1.42692 + 167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Version=ES64L + -G09RevD.01\State=2-B1\HF=-341.8813296\MP2=-342.0251164\MP3=-342.04801 + 04\PUHF=-341.8813296\PMP2-0=-342.0251164\MP4SDQ=-342.050724\CCSD=-342. + 0507901\CCSD(T)=-342.0564959\RMSD=5.229e-09\PG=C02V [C2(P1),SGV(H2)]\\ + @ + + + ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. + + -- THOREAU + Job cpu time: 0 days 0 hours 0 minutes 27.3 seconds. + File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 05:08:16 2019. diff --git a/G09/Molecules/VTZ/PH2.xyz b/G09/Molecules/VTZ/PH2.xyz new file mode 100644 index 0000000..0275b1f --- /dev/null +++ b/G09/Molecules/VTZ/PH2.xyz @@ -0,0 +1,8 @@ +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/G09/Molecules/VTZ/PH3.inp b/G09/Molecules/VTZ/PH3.inp new file mode 100644 index 0000000..6bf442e --- /dev/null +++ b/G09/Molecules/VTZ/PH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/G09/Molecules/VTZ/PH3.out b/G09/Molecules/VTZ/PH3.out new file mode 100644 index 0000000..63972a5 --- /dev/null +++ b/G09/Molecules/VTZ/PH3.out @@ -0,0 +1,4101 @@ + Entering Gaussian System, Link 0=g09 + Input=PH3.inp + Output=PH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193292.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193293. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 05:08:16 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + X 1 1. + H 1 R 2 BETA + H 1 R 2 BETA 3 120. 0 + H 1 R 2 BETA 3 -120. 0 + Variables: + R 1.42206 + BETA 122.94861 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 31 1 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 05:08:16 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.193330 0.000000 -0.773437 + 3 1 0 -0.596665 -1.033455 -0.773437 + 4 1 0 -0.596665 1.033455 -0.773437 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 P 0.000000 + 2 H 1.422056 0.000000 + 3 H 1.422056 2.066909 0.000000 + 4 H 1.422056 2.066909 2.066909 0.000000 + Stoichiometry H3P + Framework group C3V[C3(P),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.128906 + 2 1 0 0.000000 1.193330 -0.644531 + 3 1 0 1.033455 -0.596665 -0.644531 + 4 1 0 -1.033455 -0.596665 -0.644531 + --------------------------------------------------------------------- + Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103 + Leave Link 202 at Wed Mar 27 05:08:16 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 84 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076 + 0.3124000000D+06 0.5764091004D-04 + 0.4680000000D+05 0.4478410293D-03 + 0.1065000000D+05 0.2346978532D-02 + 0.3018000000D+04 0.9772573146D-02 + 0.9868000000D+03 0.3411096726D-01 + 0.3574000000D+03 0.1000955474D+00 + 0.1396000000D+03 0.2340950740D+00 + 0.5763000000D+02 0.3818858240D+00 + 0.2460000000D+02 0.3174111914D+00 + 0.1012000000D+02 0.7089576183D-01 + 0.1805000000D+01 0.4038263680D-02 + Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076 + 0.3018000000D+04 -0.1081317431D-04 + 0.9868000000D+03 -0.2023738393D-03 + 0.3574000000D+03 -0.1662574110D-02 + 0.1396000000D+03 -0.1076395590D-01 + 0.5763000000D+02 -0.4608972279D-01 + 0.2460000000D+02 -0.1034635888D+00 + 0.1012000000D+02 0.5591776592D-01 + 0.4283000000D+01 0.5310306353D+00 + 0.1805000000D+01 0.5202543715D+00 + Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076 + 0.3018000000D+04 -0.1892550663D-05 + 0.9868000000D+03 0.5428187278D-05 + 0.1396000000D+03 0.2660144015D-03 + 0.5763000000D+02 0.9877977341D-03 + 0.2460000000D+02 0.4720659090D-02 + 0.1012000000D+02 -0.3298171869D-02 + 0.4283000000D+01 -0.7260629942D-01 + 0.1805000000D+01 -0.3366220404D+00 + 0.2782000000D+00 0.1153296401D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076 + 0.6158000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.243597362076 + 0.1055000000D+00 0.1000000000D+01 + Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.243597362076 + 0.5049000000D+03 0.2432259834D-02 + 0.1194000000D+03 0.1929407536D-01 + 0.3796000000D+02 0.8841910987D-01 + 0.1395000000D+02 0.2545303458D+00 + 0.5457000000D+01 0.4398877607D+00 + 0.2177000000D+01 0.3832874854D+00 + Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.243597362076 + 0.1194000000D+03 -0.9580976701D-04 + 0.3796000000D+02 -0.7898985479D-03 + 0.1395000000D+02 -0.6425118319D-02 + 0.5457000000D+01 -0.1491216401D-01 + 0.2177000000D+01 -0.3173538774D-01 + 0.2877000000D+00 0.1011555363D+01 + Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.243597362076 + 0.8010000000D+00 0.1000000000D+01 + Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.243597362076 + 0.9714000000D-01 0.1000000000D+01 + Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.243597362076 + 0.2160000000D+00 0.1000000000D+01 + Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.243597362076 + 0.6520000000D+00 0.1000000000D+01 + Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.243597362076 + 0.4520000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.255067787720 -1.217986810379 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 2.255067787720 -1.217986810379 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.255067787720 -1.217986810379 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.255067787720 -1.217986810379 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.255067787720 -1.217986810379 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.255067787720 -1.217986810379 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 49 - 49 1.952945991421 -1.127533893860 -1.217986810379 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 20 S 1 bf 50 - 50 1.952945991421 -1.127533893860 -1.217986810379 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 51 - 51 1.952945991421 -1.127533893860 -1.217986810379 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 52 - 54 1.952945991421 -1.127533893860 -1.217986810379 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 55 - 57 1.952945991421 -1.127533893860 -1.217986810379 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 24 D 1 bf 58 - 62 1.952945991421 -1.127533893860 -1.217986810379 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 25 S 3 bf 63 - 63 -1.952945991421 -1.127533893860 -1.217986810379 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 26 S 1 bf 64 - 64 -1.952945991421 -1.127533893860 -1.217986810379 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 27 S 1 bf 65 - 65 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 66 - 68 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 29 P 1 bf 69 - 71 -1.952945991421 -1.127533893860 -1.217986810379 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 30 D 1 bf 72 - 76 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1057000000D+01 0.1000000000D+01 + There are 53 symmetry adapted cartesian basis functions of A' symmetry. + There are 31 symmetry adapted cartesian basis functions of A" symmetry. + There are 47 symmetry adapted basis functions of A' symmetry. + There are 29 symmetry adapted basis functions of A" symmetry. + 76 basis functions, 146 primitive gaussians, 84 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 17.5135284332 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 05:08:16 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 76 RedAO= T EigKep= 3.57D-03 NBF= 47 29 + NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 + Leave Link 302 at Wed Mar 27 05:08:16 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 05:08:16 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -342.218328146815 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) + (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A2) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) + (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Wed Mar 27 05:08:17 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6503314. + IVT= 41070 IEndB= 41070 NGot= 33554432 MDV= 29203027 + LenX= 29203027 LenY= 29195530 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -342.456450897292 + DIIS: error= 4.71D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -342.456450897292 IErMin= 1 ErrMin= 4.71D-02 + ErrMax= 4.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-02 BMatP= 9.45D-02 + IDIUse=3 WtCom= 5.29D-01 WtEn= 4.71D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.551 Goal= None Shift= 0.000 + GapD= 0.551 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.44D-03 MaxDP=6.89D-02 OVMax= 4.44D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -342.486345682148 Delta-E= -0.029894784856 Rises=F Damp=F + DIIS: error= 3.49D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -342.486345682148 IErMin= 2 ErrMin= 3.49D-03 + ErrMax= 3.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-04 BMatP= 9.45D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 + Coeff-Com: -0.611D-02 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.590D-02 0.101D+01 + Gap= 0.527 Goal= None Shift= 0.000 + RMSDP=3.96D-04 MaxDP=1.11D-02 DE=-2.99D-02 OVMax= 9.82D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -342.487074217210 Delta-E= -0.000728535061 Rises=F Damp=F + DIIS: error= 8.63D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -342.487074217210 IErMin= 3 ErrMin= 8.63D-04 + ErrMax= 8.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 5.44D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.63D-03 + Coeff-Com: -0.402D-02-0.988D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.399D-02-0.980D-01 0.110D+01 + Gap= 0.525 Goal= None Shift= 0.000 + RMSDP=9.22D-05 MaxDP=1.52D-03 DE=-7.29D-04 OVMax= 3.59D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -342.487152833495 Delta-E= -0.000078616285 Rises=F Damp=F + DIIS: error= 2.86D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -342.487152833495 IErMin= 4 ErrMin= 2.86D-04 + ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 2.89D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 + Coeff-Com: -0.753D-03-0.352D-01-0.610D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.750D-03-0.351D-01-0.609D-01 0.110D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=3.44D-05 MaxDP=8.25D-04 DE=-7.86D-05 OVMax= 1.40D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -342.487161841496 Delta-E= -0.000009008002 Rises=F Damp=F + DIIS: error= 7.98D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -342.487161841496 IErMin= 5 ErrMin= 7.98D-05 + ErrMax= 7.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 3.21D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.769D-03 0.539D-02-0.813D-01-0.726D-01 0.115D+01 + Coeff: 0.769D-03 0.539D-02-0.813D-01-0.726D-01 0.115D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=1.09D-05 MaxDP=1.60D-04 DE=-9.01D-06 OVMax= 4.80D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -342.487162573213 Delta-E= -0.000000731717 Rises=F Damp=F + DIIS: error= 8.10D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -342.487162573213 IErMin= 6 ErrMin= 8.10D-06 + ErrMax= 8.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 2.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03-0.348D-03 0.210D-01-0.155D-01-0.255D+00 0.125D+01 + Coeff: -0.177D-03-0.348D-03 0.210D-01-0.155D-01-0.255D+00 0.125D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=1.79D-06 MaxDP=3.05D-05 DE=-7.32D-07 OVMax= 7.15D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -342.487162586925 Delta-E= -0.000000013712 Rises=F Damp=F + DIIS: error= 1.39D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -342.487162586925 IErMin= 7 ErrMin= 1.39D-06 + ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-11 BMatP= 4.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D-04-0.192D-03 0.154D-02 0.408D-02-0.261D-01-0.506D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.161D-04-0.192D-03 0.154D-02 0.408D-02-0.261D-01-0.506D-01 + Coeff: 0.107D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=2.24D-07 MaxDP=2.56D-06 DE=-1.37D-08 OVMax= 6.44D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -342.487162587129 Delta-E= -0.000000000204 Rises=F Damp=F + DIIS: error= 1.84D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -342.487162587129 IErMin= 8 ErrMin= 1.84D-07 + ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 7.73D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.480D-05 0.370D-04-0.560D-03-0.195D-03 0.745D-02-0.214D-01 + Coeff-Com: -0.871D-01 0.110D+01 + Coeff: 0.480D-05 0.370D-04-0.560D-03-0.195D-03 0.745D-02-0.214D-01 + Coeff: -0.871D-01 0.110D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=3.69D-08 MaxDP=7.88D-07 DE=-2.04D-10 OVMax= 1.52D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -342.487162587131 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 5.88D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -342.487162587131 IErMin= 9 ErrMin= 5.88D-08 + ErrMax= 5.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.75D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.954D-06-0.312D-05 0.112D-03-0.541D-04-0.149D-02 0.910D-02 + Coeff-Com: -0.155D-01-0.312D+00 0.132D+01 + Coeff: -0.954D-06-0.312D-05 0.112D-03-0.541D-04-0.149D-02 0.910D-02 + Coeff: -0.155D-01-0.312D+00 0.132D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=2.08D-07 DE=-1.48D-12 OVMax= 3.80D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -342.487162587135 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.26D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -342.487162587135 IErMin=10 ErrMin= 3.26D-09 + ErrMax= 3.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-16 BMatP= 9.19D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D-06 0.143D-06-0.141D-04 0.115D-04 0.202D-03-0.158D-02 + Coeff-Com: 0.440D-02 0.538D-01-0.300D+00 0.124D+01 + Coeff: 0.130D-06 0.143D-06-0.141D-04 0.115D-04 0.202D-03-0.158D-02 + Coeff: 0.440D-02 0.538D-01-0.300D+00 0.124D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=1.86D-09 MaxDP=3.72D-08 DE=-4.55D-12 OVMax= 5.08D-08 + + SCF Done: E(ROHF) = -342.487162587 A.U. after 10 cycles + NFock= 10 Conv=0.19D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.424433623681D+02 PE=-8.507273978520D+02 EE= 1.482833444635D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 05:08:18 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.18D-04 + Largest core mixing into a valence orbital is 1.38D-04 + Largest valence mixing into a core orbital is 5.18D-04 + Largest core mixing into a valence orbital is 1.38D-04 + Range of M.O.s used for correlation: 6 76 + NBasis= 76 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 71 NOA= 4 NOB= 4 NVA= 67 NVB= 67 + Singles contribution to E2= -0.7051773764D-16 + Leave Link 801 at Wed Mar 27 05:08:18 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33203196 + LASXX= 340636 LTotXX= 340636 LenRXX= 698140 + LTotAB= 357504 MaxLAS= 762540 LenRXY= 0 + NonZer= 1038776 LenScr= 2162688 LnRSAI= 762540 + LnScr1= 1572864 LExtra= 0 Total= 5196232 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33203196 + LASXX= 340636 LTotXX= 340636 LenRXX= 659048 + LTotAB= 318412 MaxLAS= 762540 LenRXY= 0 + NonZer= 999684 LenScr= 2162688 LnRSAI= 762540 + LnScr1= 1572864 LExtra= 0 Total= 5157140 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6640910240D-02 E2= -0.1387816127D-01 + alpha-beta T2 = 0.5866094283D-01 E2= -0.1425244631D+00 + beta-beta T2 = 0.6640910240D-02 E2= -0.1387816127D-01 + ANorm= 0.1035346687D+01 + E2 = -0.1702807856D+00 EUMP2 = -0.34265744337278D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.34248716259D+03 E(PMP2)= -0.34265744337D+03 + Leave Link 804 at Wed Mar 27 05:08:20 2019, MaxMem= 33554432 cpu: 1.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6463754. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.29661301D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.3725741D-02 conv= 1.00D-05. + RLE energy= -0.1658248895 + E3= -0.25085670D-01 EROMP3= -0.34268252904D+03 + E4(SDQ)= -0.30225469D-02 ROMP4(SDQ)= -0.34268555159D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16570515 E(Corr)= -342.65286774 + NORM(A)= 0.10331831D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.4214834D-01 conv= 1.00D-05. + RLE energy= -0.1712028954 + DE(Corr)= -0.19026324 E(CORR)= -342.67742582 Delta=-2.46D-02 + NORM(A)= 0.10356825D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0395123D-01 conv= 1.00D-05. + RLE energy= -0.1834783222 + DE(Corr)= -0.19155657 E(CORR)= -342.67871916 Delta=-1.29D-03 + NORM(A)= 0.10424431D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1425159D-01 conv= 1.00D-05. + RLE energy= -0.1981447990 + DE(Corr)= -0.19465361 E(CORR)= -342.68181620 Delta=-3.10D-03 + NORM(A)= 0.10523564D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.7759016D-03 conv= 1.00D-05. + RLE energy= -0.1980868727 + DE(Corr)= -0.19847332 E(CORR)= -342.68563590 Delta=-3.82D-03 + NORM(A)= 0.10524280D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.0737798D-03 conv= 1.00D-05. + RLE energy= -0.1986009970 + DE(Corr)= -0.19846571 E(CORR)= -342.68562830 Delta= 7.60D-06 + NORM(A)= 0.10528315D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.6664084D-04 conv= 1.00D-05. + RLE energy= -0.1985968009 + DE(Corr)= -0.19859769 E(CORR)= -342.68576028 Delta=-1.32D-04 + NORM(A)= 0.10528308D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.3332523D-05 conv= 1.00D-05. + RLE energy= -0.1985963928 + DE(Corr)= -0.19859655 E(CORR)= -342.68575913 Delta= 1.15D-06 + NORM(A)= 0.10528303D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.9306064D-05 conv= 1.00D-05. + RLE energy= -0.1985961661 + DE(Corr)= -0.19859623 E(CORR)= -342.68575882 Delta= 3.14D-07 + NORM(A)= 0.10528304D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.1048618D-06 conv= 1.00D-05. + RLE energy= -0.1985963121 + DE(Corr)= -0.19859626 E(CORR)= -342.68575885 Delta=-3.26D-08 + NORM(A)= 0.10528304D+01 + CI/CC converged in 10 iterations to DelEn=-3.26D-08 Conv= 1.00D-07 ErrA1= 9.10D-06 Conv= 1.00D-05 + Largest amplitude= 4.48D-02 + Time for triples= 29.15 seconds. + T4(CCSD)= -0.68618358D-02 + T5(CCSD)= 0.17172317D-03 + CCSD(T)= -0.34269244896D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 05:11:04 2019, MaxMem= 33554432 cpu: 35.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) + (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) + (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -79.94528 -7.48847 -5.38184 -5.38184 -5.38093 + Alpha occ. eigenvalues -- -0.85362 -0.51909 -0.51909 -0.38851 + Alpha virt. eigenvalues -- 0.13772 0.15271 0.15271 0.30033 0.30033 + Alpha virt. eigenvalues -- 0.39086 0.41771 0.41771 0.42139 0.49867 + Alpha virt. eigenvalues -- 0.49867 0.57309 0.64092 0.77462 0.77462 + Alpha virt. eigenvalues -- 0.93847 0.98434 0.98434 1.11674 1.11674 + Alpha virt. eigenvalues -- 1.24389 1.32521 1.32521 1.45012 1.51054 + Alpha virt. eigenvalues -- 1.51054 1.55764 1.59253 1.78983 1.78983 + Alpha virt. eigenvalues -- 1.81265 1.90444 1.90444 1.96690 1.99586 + Alpha virt. eigenvalues -- 1.99586 2.36012 2.67631 2.67631 2.90936 + Alpha virt. eigenvalues -- 2.99538 2.99538 3.47689 3.47689 3.49704 + Alpha virt. eigenvalues -- 3.54416 3.54416 3.77436 3.86315 3.86315 + Alpha virt. eigenvalues -- 3.91097 3.91841 4.02523 4.02523 4.03715 + Alpha virt. eigenvalues -- 4.22255 4.25531 4.25531 4.46120 4.51663 + Alpha virt. eigenvalues -- 4.51663 4.55923 4.58083 4.58083 5.05657 + Alpha virt. eigenvalues -- 5.05657 6.19200 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -79.94528 -7.48847 -5.38184 -5.38184 -5.38093 + 1 1 P 1S 1.00102 -0.27253 0.00000 0.00000 -0.00157 + 2 2S -0.00325 0.99301 0.00000 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63 4 H 1S 0.00000 0.00000 0.06631 + 64 2S 0.00003 0.00000 0.07552 0.17291 + 65 3S 0.00001 0.00000 0.02130 0.07308 0.05314 + 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 4PX 0.00016 + 67 4PY 0.00000 0.00006 + 68 4PZ 0.00000 0.00000 0.00011 + 69 5PX 0.00012 0.00000 0.00000 0.00032 + 70 5PY 0.00000 0.00006 0.00000 0.00000 0.00019 + 71 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000 + 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 5PZ 0.00028 + 72 6D 0 0.00000 0.00001 + 73 6D+1 0.00000 0.00000 0.00001 + 74 6D-1 0.00000 0.00000 0.00000 0.00000 + 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 + 76 6D-2 0.00001 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.92595 0.96297 0.96297 0.00000 + 3 3S 1.01247 0.50624 0.50624 0.00000 + 4 4S 0.15374 0.07687 0.07687 0.00000 + 5 5S 0.53981 0.26990 0.26990 0.00000 + 6 6PX 1.92796 0.96398 0.96398 0.00000 + 7 6PY 1.92796 0.96398 0.96398 0.00000 + 8 6PZ 1.93407 0.96704 0.96704 0.00000 + 9 7PX 0.57070 0.28535 0.28535 0.00000 + 10 7PY 0.57070 0.28535 0.28535 0.00000 + 11 7PZ 0.75458 0.37729 0.37729 0.00000 + 12 8PX 0.17014 0.08507 0.08507 0.00000 + 13 8PY 0.17014 0.08507 0.08507 0.00000 + 14 8PZ 0.21391 0.10696 0.10696 0.00000 + 15 9PX 0.21660 0.10830 0.10830 0.00000 + 16 9PY 0.21660 0.10830 0.10830 0.00000 + 17 9PZ 0.54238 0.27119 0.27119 0.00000 + 18 10D 0 0.00001 0.00001 0.00001 0.00000 + 19 10D+1 0.04159 0.02080 0.02080 0.00000 + 20 10D-1 0.04159 0.02080 0.02080 0.00000 + 21 10D+2 0.02368 0.01184 0.01184 0.00000 + 22 10D-2 0.02368 0.01184 0.01184 0.00000 + 23 11D 0 0.00007 0.00003 0.00003 0.00000 + 24 11D+1 0.02331 0.01166 0.01166 0.00000 + 25 11D-1 0.02331 0.01166 0.01166 0.00000 + 26 11D+2 0.01336 0.00668 0.00668 0.00000 + 27 11D-2 0.01336 0.00668 0.00668 0.00000 + 28 12F 0 0.00218 0.00109 0.00109 0.00000 + 29 12F+1 0.00043 0.00022 0.00022 0.00000 + 30 12F-1 0.00043 0.00022 0.00022 0.00000 + 31 12F+2 0.00494 0.00247 0.00247 0.00000 + 32 12F-2 0.00494 0.00247 0.00247 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00204 0.00102 0.00102 0.00000 + 35 2 H 1S 0.23813 0.11906 0.11906 0.00000 + 36 2S 0.52457 0.26229 0.26229 0.00000 + 37 3S 0.18960 0.09480 0.09480 0.00000 + 38 4PX 0.00036 0.00018 0.00018 0.00000 + 39 4PY 0.00277 0.00138 0.00138 0.00000 + 40 4PZ 0.00170 0.00085 0.00085 0.00000 + 41 5PX 0.00368 0.00184 0.00184 0.00000 + 42 5PY 0.00891 0.00445 0.00445 0.00000 + 43 5PZ 0.00700 0.00350 0.00350 0.00000 + 44 6D 0 0.00024 0.00012 0.00012 0.00000 + 45 6D+1 0.00004 0.00002 0.00002 0.00000 + 46 6D-1 0.00029 0.00014 0.00014 0.00000 + 47 6D+2 0.00027 0.00014 0.00014 0.00000 + 48 6D-2 0.00023 0.00012 0.00012 0.00000 + 49 3 H 1S 0.23813 0.11906 0.11906 0.00000 + 50 2S 0.52457 0.26229 0.26229 0.00000 + 51 3S 0.18960 0.09480 0.09480 0.00000 + 52 4PX 0.00217 0.00108 0.00108 0.00000 + 53 4PY 0.00096 0.00048 0.00048 0.00000 + 54 4PZ 0.00170 0.00085 0.00085 0.00000 + 55 5PX 0.00760 0.00380 0.00380 0.00000 + 56 5PY 0.00499 0.00249 0.00249 0.00000 + 57 5PZ 0.00700 0.00350 0.00350 0.00000 + 58 6D 0 0.00024 0.00012 0.00012 0.00000 + 59 6D+1 0.00023 0.00011 0.00011 0.00000 + 60 6D-1 0.00011 0.00005 0.00005 0.00000 + 61 6D+2 0.00024 0.00012 0.00012 0.00000 + 62 6D-2 0.00026 0.00013 0.00013 0.00000 + 63 4 H 1S 0.23813 0.11906 0.11906 0.00000 + 64 2S 0.52457 0.26229 0.26229 0.00000 + 65 3S 0.18960 0.09480 0.09480 0.00000 + 66 4PX 0.00217 0.00108 0.00108 0.00000 + 67 4PY 0.00096 0.00048 0.00048 0.00000 + 68 4PZ 0.00170 0.00085 0.00085 0.00000 + 69 5PX 0.00760 0.00380 0.00380 0.00000 + 70 5PY 0.00499 0.00249 0.00249 0.00000 + 71 5PZ 0.00700 0.00350 0.00350 0.00000 + 72 6D 0 0.00024 0.00012 0.00012 0.00000 + 73 6D+1 0.00023 0.00011 0.00011 0.00000 + 74 6D-1 0.00011 0.00005 0.00005 0.00000 + 75 6D+2 0.00024 0.00012 0.00012 0.00000 + 76 6D-2 0.00026 0.00013 0.00013 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 P 13.937359 0.376429 0.376429 0.376429 + 2 H 0.376429 0.633898 -0.016271 -0.016271 + 3 H 0.376429 -0.016271 0.633898 -0.016271 + 4 H 0.376429 -0.016271 -0.016271 0.633898 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 P 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 P -0.066646 0.000000 + 2 H 0.022215 0.000000 + 3 H 0.022215 0.000000 + 4 H 0.022215 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 0.000000 + Electronic spatial extent (au): = 55.5077 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.6614 Tot= 0.6614 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.8767 YY= -14.8767 ZZ= -17.2033 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.7755 YY= 0.7755 ZZ= -1.5511 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.1767 ZZZ= -1.6322 XYY= 0.0000 + XXY= 0.1767 XXZ= -0.1670 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1670 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -31.4076 YYYY= -31.4076 ZZZZ= -36.0557 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5714 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.4692 XXZZ= -10.7745 YYZZ= -10.7745 + XXYZ= 0.5714 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.751352843320D+01 E-N=-8.507273978946D+02 KE= 3.424433623681D+02 + Symmetry A' KE= 3.108745934077D+02 + Symmetry A" KE= 3.156876896047D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.945285 106.213659 + 2 (A1)--O -7.488469 15.857869 + 3 (E)--O -5.381836 14.766312 + 4 (E)--O -5.381836 14.766312 + 5 (A1)--O -5.380926 14.789601 + 6 (A1)--O -0.853621 1.454795 + 7 (E)--O -0.519093 1.018073 + 8 (E)--O -0.519093 1.018073 + 9 (A1)--O -0.388514 1.336988 + 10 (A1)--V 0.137723 0.580277 + 11 (E)--V 0.152709 0.673151 + 12 (E)--V 0.152709 0.673151 + 13 (E)--V 0.300327 0.571884 + 14 (E)--V 0.300327 0.571884 + 15 (A1)--V 0.390857 0.976260 + 16 (E)--V 0.417712 0.794397 + 17 (E)--V 0.417712 0.794397 + 18 (A1)--V 0.421392 0.873100 + 19 (E)--V 0.498674 1.351183 + 20 (E)--V 0.498674 1.351183 + 21 (A1)--V 0.573085 1.841445 + 22 (A1)--V 0.640920 1.162553 + 23 (E)--V 0.774621 1.168823 + 24 (E)--V 0.774621 1.168823 + 25 (A2)--V 0.938467 1.160718 + 26 (E)--V 0.984336 1.205353 + 27 (E)--V 0.984336 1.205353 + 28 (E)--V 1.116743 1.504861 + 29 (E)--V 1.116743 1.504861 + 30 (A1)--V 1.243892 1.659082 + 31 (E)--V 1.325207 1.943478 + 32 (E)--V 1.325207 1.943478 + 33 (A1)--V 1.450123 2.521177 + 34 (E)--V 1.510539 2.574939 + 35 (E)--V 1.510539 2.574939 + 36 (A1)--V 1.557636 2.474515 + 37 (A1)--V 1.592534 2.317287 + 38 (E)--V 1.789834 2.697560 + 39 (E)--V 1.789834 2.697560 + 40 (A2)--V 1.812652 2.265009 + 41 (E)--V 1.904442 2.664316 + 42 (E)--V 1.904442 2.664316 + 43 (A1)--V 1.966898 3.069182 + 44 (E)--V 1.995860 3.488016 + 45 (E)--V 1.995860 3.488016 + 46 (A1)--V 2.360116 7.405267 + 47 (E)--V 2.676314 5.916311 + 48 (E)--V 2.676314 5.916311 + 49 (A1)--V 2.909357 4.496176 + 50 (E)--V 2.995381 5.188462 + 51 (E)--V 2.995381 5.188462 + 52 (E)--V 3.476886 3.761310 + 53 (E)--V 3.476886 3.761310 + 54 (A2)--V 3.497042 3.836976 + 55 (E)--V 3.544163 4.038045 + 56 (E)--V 3.544163 4.038045 + 57 (A1)--V 3.774361 4.081664 + 58 (E)--V 3.863149 4.370121 + 59 (E)--V 3.863149 4.370121 + 60 (A1)--V 3.910968 6.444835 + 61 (A2)--V 3.918410 4.338510 + 62 (E)--V 4.025233 4.586434 + 63 (E)--V 4.025233 4.586434 + 64 (A1)--V 4.037154 5.152161 + 65 (A2)--V 4.222553 4.673687 + 66 (E)--V 4.255305 4.724910 + 67 (E)--V 4.255305 4.724910 + 68 (A1)--V 4.461203 6.055373 + 69 (E)--V 4.516632 5.225112 + 70 (E)--V 4.516632 5.225112 + 71 (A1)--V 4.559229 5.233852 + 72 (E)--V 4.580825 5.094031 + 73 (E)--V 4.580825 5.094031 + 74 (E)--V 5.056566 5.843874 + 75 (E)--V 5.056566 5.843874 + 76 (A1)--V 6.191997 9.565262 + Total kinetic energy from orbitals= 3.424433623681D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 05:11:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H3P1\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\P\X,1,1.\H,1,1.42205572 + ,2,122.9486097\H,1,1.42205572,2,122.9486097,3,120.,0\H,1,1.42205572,2, + 122.9486097,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-342.487 + 1626\MP2=-342.6574434\MP3=-342.682529\PUHF=-342.4871626\PMP2-0=-342.65 + 74434\MP4SDQ=-342.6855516\CCSD=-342.6857589\CCSD(T)=-342.692449\RMSD=1 + .865e-09\PG=C03V [C3(P1),3SGV(H1)]\\@ + + + IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR + OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE + IF A MACHINE WERE USED. + -- G.W. VON LEIBNIZ + Job cpu time: 0 days 0 hours 0 minutes 39.9 seconds. + File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 05:11:05 2019. diff --git a/G09/Molecules/VTZ/PH3.xyz b/G09/Molecules/VTZ/PH3.xyz new file mode 100644 index 0000000..20b547a --- /dev/null +++ b/G09/Molecules/VTZ/PH3.xyz @@ -0,0 +1,9 @@ +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/G09/Molecules/VTZ/S2.inp b/G09/Molecules/VTZ/S2.inp new file mode 100644 index 0000000..24aed97 --- /dev/null +++ b/G09/Molecules/VTZ/S2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +S +S,1,R + +R=1.91215538 diff --git a/G09/Molecules/VTZ/S2.out b/G09/Molecules/VTZ/S2.out new file mode 100644 index 0000000..ca21993 --- /dev/null +++ b/G09/Molecules/VTZ/S2.out @@ -0,0 +1,3471 @@ + Entering Gaussian System, Link 0=g09 + Input=S2.inp + Output=S2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193310.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193311. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 05:11:05 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + S 1 R + Variables: + R 1.91216 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 32 32 + AtmWgt= 31.9720718 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 16.0000000 16.0000000 + Leave Link 101 at Wed Mar 27 05:11:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.912155 + --------------------------------------------------------------------- + Stoichiometry S2(3) + Framework group D*H[C*(S.S)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.956078 + 2 16 0 0.000000 0.000000 -0.956078 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951 + Leave Link 202 at Wed Mar 27 05:11:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 26 primitive shells out of 120 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862 + 0.7767000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.806724995862 + 0.1322000000D+00 0.1000000000D+01 + Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.806724995862 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.806724995862 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.806724995862 + 0.8688000000D+00 0.1000000000D+01 + Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.806724995862 + 0.1098000000D+00 0.1000000000D+01 + Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.806724995862 + 0.2690000000D+00 0.1000000000D+01 + Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.806724995862 + 0.8190000000D+00 0.1000000000D+01 + Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.806724995862 + 0.5570000000D+00 0.1000000000D+01 + Atom S2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -1.806724995862 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -1.806724995862 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S2 Shell 15 S 8 bf 37 - 37 0.000000000000 0.000000000000 -1.806724995862 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.806724995862 + 0.7767000000D+00 0.1000000000D+01 + Atom S2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -1.806724995862 + 0.1322000000D+00 0.1000000000D+01 + Atom S2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -1.806724995862 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -1.806724995862 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -1.806724995862 + 0.8688000000D+00 0.1000000000D+01 + Atom S2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -1.806724995862 + 0.1098000000D+00 0.1000000000D+01 + Atom S2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -1.806724995862 + 0.2690000000D+00 0.1000000000D+01 + Atom S2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -1.806724995862 + 0.8190000000D+00 0.1000000000D+01 + Atom S2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -1.806724995862 + 0.5570000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 9 symmetry adapted cartesian basis functions of B2G symmetry. + There are 9 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 18 symmetry adapted cartesian basis functions of B1U symmetry. + There are 9 symmetry adapted cartesian basis functions of B2U symmetry. + There are 9 symmetry adapted cartesian basis functions of B3U symmetry. + There are 15 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 15 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 68 basis functions, 188 primitive gaussians, 78 cartesian basis functions + 17 alpha electrons 15 beta electrons + nuclear repulsion energy 70.8464211727 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 05:11:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 68 RedAO= T EigKep= 4.78D-03 NBF= 15 3 8 8 3 15 8 8 + NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8 + Leave Link 302 at Wed Mar 27 05:11:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 05:11:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -794.268732028776 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) + (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGG) + (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) + (DLTG) (DLTG) (DLTU) (DLTU) (PHIU) (PHIU) (PIG) + (PIG) (SGU) (PHIG) (PHIG) (PIU) (PIU) (SGG) (PIU) + (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) + (PIG) (SGU) (SGG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Wed Mar 27 05:11:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4806336. + IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873 + LenX= 32790873 LenY= 32784348 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -795.048729572570 + DIIS: error= 8.01D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -795.048729572570 IErMin= 1 ErrMin= 8.01D-02 + ErrMax= 8.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.79D-01 + IDIUse=3 WtCom= 1.99D-01 WtEn= 8.01D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.264 Goal= None Shift= 0.000 + GapD= 0.264 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.82D-03 MaxDP=6.32D-02 OVMax= 2.82D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -795.064468818851 Delta-E= -0.015739246280 Rises=F Damp=T + DIIS: error= 3.95D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -795.064468818851 IErMin= 2 ErrMin= 3.95D-02 + ErrMax= 3.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-02 BMatP= 1.79D-01 + IDIUse=3 WtCom= 6.05D-01 WtEn= 3.95D-01 + Coeff-Com: -0.978D+00 0.198D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.592D+00 0.159D+01 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=1.42D-03 MaxDP=3.06D-02 DE=-1.57D-02 OVMax= 5.81D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -795.080922821826 Delta-E= -0.016454002976 Rises=F Damp=F + DIIS: error= 1.17D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -795.080922821826 IErMin= 3 ErrMin= 1.17D-03 + ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-05 BMatP= 4.42D-02 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 + Coeff-Com: 0.150D+00-0.314D+00 0.116D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.148D+00-0.310D+00 0.116D+01 + Gap= 0.254 Goal= None Shift= 0.000 + RMSDP=2.47D-04 MaxDP=4.72D-03 DE=-1.65D-02 OVMax= 4.18D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -795.081002535220 Delta-E= -0.000079713393 Rises=F Damp=F + DIIS: error= 2.99D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -795.081002535220 IErMin= 4 ErrMin= 2.99D-04 + ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 6.31D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 + Coeff-Com: 0.545D-01-0.111D+00 0.108D+00 0.949D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.544D-01-0.111D+00 0.108D+00 0.949D+00 + Gap= 0.254 Goal= None Shift= 0.000 + RMSDP=3.23D-05 MaxDP=5.90D-04 DE=-7.97D-05 OVMax= 7.67D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -795.081006396458 Delta-E= -0.000003861238 Rises=F Damp=F + DIIS: error= 7.37D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -795.081006396458 IErMin= 5 ErrMin= 7.37D-05 + ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 2.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-02 0.159D-01-0.582D-02-0.312D+00 0.131D+01 + Coeff: -0.760D-02 0.159D-01-0.582D-02-0.312D+00 0.131D+01 + Gap= 0.254 Goal= None Shift= 0.000 + RMSDP=1.34D-05 MaxDP=2.63D-04 DE=-3.86D-06 OVMax= 2.53D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -795.081006690105 Delta-E= -0.000000293647 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -795.081006690105 IErMin= 6 ErrMin= 1.38D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 1.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-02 0.269D-02-0.711D-02-0.369D-01 0.102D+00 0.941D+00 + Coeff: -0.129D-02 0.269D-02-0.711D-02-0.369D-01 0.102D+00 0.941D+00 + Gap= 0.254 Goal= None Shift= 0.000 + RMSDP=1.50D-06 MaxDP=2.59D-05 DE=-2.94D-07 OVMax= 4.97D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -795.081006696564 Delta-E= -0.000000006459 Rises=F Damp=F + DIIS: error= 2.83D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -795.081006696564 IErMin= 7 ErrMin= 2.83D-06 + ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 4.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-03 0.336D-03-0.181D-02 0.765D-02-0.246D-01 0.712D-01 + Coeff-Com: 0.947D+00 + Coeff: -0.164D-03 0.336D-03-0.181D-02 0.765D-02-0.246D-01 0.712D-01 + Coeff: 0.947D+00 + Gap= 0.254 Goal= None Shift= 0.000 + RMSDP=2.50D-07 MaxDP=2.45D-06 DE=-6.46D-09 OVMax= 6.88D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -795.081006696908 Delta-E= -0.000000000344 Rises=F Damp=F + DIIS: error= 8.25D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -795.081006696908 IErMin= 8 ErrMin= 8.25D-07 + ErrMax= 8.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 2.97D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.154D-05-0.509D-05 0.237D-03 0.281D-02-0.799D-02-0.673D-01 + Coeff-Com: 0.896D-01 0.983D+00 + Coeff: -0.154D-05-0.509D-05 0.237D-03 0.281D-02-0.799D-02-0.673D-01 + Coeff: 0.896D-01 0.983D+00 + Gap= 0.254 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=1.68D-06 DE=-3.44D-10 OVMax= 3.31D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -795.081006696943 Delta-E= -0.000000000035 Rises=F Damp=F + DIIS: error= 1.56D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -795.081006696943 IErMin= 9 ErrMin= 1.56D-07 + ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 1.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D-04-0.333D-04 0.207D-04-0.824D-03 0.241D-02 0.140D-01 + Coeff-Com: -0.581D-01-0.279D+00 0.132D+01 + Coeff: 0.175D-04-0.333D-04 0.207D-04-0.824D-03 0.241D-02 0.140D-01 + Coeff: -0.581D-01-0.279D+00 0.132D+01 + Gap= 0.254 Goal= None Shift= 0.000 + RMSDP=2.27D-08 MaxDP=2.78D-07 DE=-3.47D-11 OVMax= 8.22D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -795.081006696943 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.08D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -795.081006696943 IErMin=10 ErrMin= 2.08D-08 + ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-14 BMatP= 6.22D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D-05 0.190D-05 0.132D-05 0.122D-03-0.490D-03-0.941D-03 + Coeff-Com: 0.102D-01 0.394D-01-0.281D+00 0.123D+01 + Coeff: -0.113D-05 0.190D-05 0.132D-05 0.122D-03-0.490D-03-0.941D-03 + Coeff: 0.102D-01 0.394D-01-0.281D+00 0.123D+01 + Gap= 0.254 Goal= None Shift= 0.000 + RMSDP=3.66D-09 MaxDP=7.14D-08 DE=-3.41D-13 OVMax= 6.58D-08 + + SCF Done: E(ROHF) = -795.081006697 A.U. after 10 cycles + NFock= 10 Conv=0.37D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.949579243516D+02 PE=-2.034969732855D+03 EE= 3.740843806337D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 05:11:07 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.89D-04 + Largest core mixing into a valence orbital is 1.83D-04 + Largest valence mixing into a core orbital is 5.16D-04 + Largest core mixing into a valence orbital is 2.19D-04 + Range of M.O.s used for correlation: 11 68 + NBasis= 68 NAE= 17 NBE= 15 NFC= 10 NFV= 0 + NROrb= 58 NOA= 7 NOB= 5 NVA= 51 NVB= 53 + Singles contribution to E2= -0.7837719318D-02 + Leave Link 801 at Wed Mar 27 05:11:07 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33219109 + LASXX= 78741 LTotXX= 78741 LenRXX= 163661 + LTotAB= 84920 MaxLAS= 703598 LenRXY= 0 + NonZer= 242402 LenScr= 720896 LnRSAI= 703598 + LnScr1= 1572864 LExtra= 0 Total= 3161019 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33219109 + LASXX= 58091 LTotXX= 58091 LenRXX= 106323 + LTotAB= 48232 MaxLAS= 502570 LenRXY= 0 + NonZer= 164414 LenScr= 720896 LnRSAI= 502570 + LnScr1= 1441792 LExtra= 0 Total= 2771581 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2052158168D-01 E2= -0.4666706655D-01 + alpha-beta T2 = 0.1079767852D+00 E2= -0.2410567343D+00 + beta-beta T2 = 0.2766360015D-01 E2= -0.4239737681D-01 + ANorm= 0.1078687816D+01 + E2 = -0.3379588970D+00 EUMP2 = -0.79541896559390D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.79508100670D+03 E(PMP2)= -0.79541896559D+03 + Leave Link 804 at Wed Mar 27 05:11:09 2019, MaxMem= 33554432 cpu: 1.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4702969. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= 0.32291702D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.4483936D-01 conv= 1.00D-05. + RLE energy= -0.3245422418 + E3= -0.18558703D-01 EROMP3= -0.79543752430D+03 + E4(SDQ)= 0.13712599D-02 ROMP4(SDQ)= -0.79543615304D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32396686 E(Corr)= -795.40497356 + NORM(A)= 0.10712759D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.8165160D-01 conv= 1.00D-05. + RLE energy= -0.3345426879 + DE(Corr)= -0.34267801 E(CORR)= -795.42368470 Delta=-1.87D-02 + NORM(A)= 0.10746964D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.5311860D-01 conv= 1.00D-05. + RLE energy= -0.3438299339 + DE(Corr)= -0.34828176 E(CORR)= -795.42928845 Delta=-5.60D-03 + NORM(A)= 0.10795200D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.7927167D-01 conv= 1.00D-05. + RLE energy= -0.3523362389 + DE(Corr)= -0.34971124 E(CORR)= -795.43071793 Delta=-1.43D-03 + NORM(A)= 0.10845107D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.6394742D-02 conv= 1.00D-05. + RLE energy= -0.3537235794 + DE(Corr)= -0.35334152 E(CORR)= -795.43434822 Delta=-3.63D-03 + NORM(A)= 0.10854840D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.1531595D-03 conv= 1.00D-05. + RLE energy= -0.3539409499 + DE(Corr)= -0.35385265 E(CORR)= -795.43485935 Delta=-5.11D-04 + NORM(A)= 0.10856421D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 7.4815794D-04 conv= 1.00D-05. + RLE energy= -0.3539320013 + DE(Corr)= -0.35393238 E(CORR)= -795.43493908 Delta=-7.97D-05 + NORM(A)= 0.10856418D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.3388394D-04 conv= 1.00D-05. + RLE energy= -0.3539339114 + DE(Corr)= -0.35393382 E(CORR)= -795.43494052 Delta=-1.44D-06 + NORM(A)= 0.10856425D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.0319773D-05 conv= 1.00D-05. + RLE energy= -0.3539332220 + DE(Corr)= -0.35393313 E(CORR)= -795.43493983 Delta= 6.91D-07 + NORM(A)= 0.10856423D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.6995207D-05 conv= 1.00D-05. + RLE energy= -0.3539334471 + DE(Corr)= -0.35393349 E(CORR)= -795.43494019 Delta=-3.60D-07 + NORM(A)= 0.10856424D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.3827797D-06 conv= 1.00D-05. + RLE energy= -0.3539333944 + DE(Corr)= -0.35393338 E(CORR)= -795.43494007 Delta= 1.15D-07 + NORM(A)= 0.10856424D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.7562277D-06 conv= 1.00D-05. + RLE energy= -0.3539334109 + DE(Corr)= -0.35393341 E(CORR)= -795.43494011 Delta=-3.43D-08 + NORM(A)= 0.10856424D+01 + CI/CC converged in 12 iterations to DelEn=-3.43D-08 Conv= 1.00D-07 ErrA1= 1.76D-06 Conv= 1.00D-05 + Largest amplitude= 8.36D-02 + Time for triples= 98.16 seconds. + T4(CCSD)= -0.20185328D-01 + T5(CCSD)= -0.76999001D-04 + CCSD(T)= -0.79545520243D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 05:19:43 2019, MaxMem= 33554432 cpu: 106.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (DLTG) (DLTG) + (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (SGG) + (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) + (DLTG) (DLTG) (DLTU) (DLTU) (PHIU) (PHIU) (PIG) + (PIG) (SGU) (PHIG) (PHIG) (PIU) (PIU) (SGG) (PIU) + (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIG) (PIG) + (SGG) (SGU) (SGG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -92.02141 -92.02140 -9.02033 -9.02002 -6.70555 + Alpha occ. eigenvalues -- -6.70555 -6.70549 -6.70549 -6.69784 -6.69695 + Alpha occ. eigenvalues -- -1.10712 -0.86063 -0.53566 -0.52835 -0.52835 + Alpha occ. eigenvalues -- -0.36840 -0.36840 + Alpha virt. eigenvalues -- 0.12191 0.31817 0.36390 0.36390 0.37639 + Alpha virt. eigenvalues -- 0.42762 0.42762 0.42848 0.44413 0.44413 + Alpha virt. eigenvalues -- 0.44815 0.44815 0.57382 0.57382 0.72494 + Alpha virt. eigenvalues -- 0.81490 0.83774 0.83774 1.13566 1.60893 + Alpha virt. eigenvalues -- 1.63750 1.63750 1.70379 1.70379 1.76659 + Alpha virt. eigenvalues -- 1.76659 1.81139 1.81139 1.84040 1.84040 + Alpha virt. eigenvalues -- 1.90269 1.90269 1.90561 1.93720 1.93720 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0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 1.000000 + 2 S 0.000000 1.000000 + Electronic spatial extent (au): = 161.2824 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.1770 YY= -26.1770 ZZ= -24.0793 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.6992 YY= -0.6992 ZZ= 1.3985 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.5907 YYYY= -34.5907 ZZZZ= -160.5548 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.5302 XXZZ= -34.9673 YYZZ= -34.9673 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.084642117266D+01 E-N=-2.034969732589D+03 KE= 7.949579243516D+02 + Symmetry AG KE= 3.236256932726D+02 + Symmetry B1G KE= 2.334375507536D-34 + Symmetry B2G KE= 3.718555762961D+01 + Symmetry B3G KE= 3.718555762961D+01 + Symmetry AU KE= 9.063572755881D-34 + Symmetry B1U KE= 3.201816360489D+02 + Symmetry B2U KE= 3.838973988546D+01 + Symmetry B3U KE= 3.838973988546D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -92.021407 121.180552 + 2 (SGU)--O -92.021405 121.180414 + 3 (SGG)--O -9.020335 18.714068 + 4 (SGU)--O -9.020019 18.721571 + 5 (SGG)--O -6.705553 17.574055 + 6 (SGU)--O -6.705553 17.591590 + 7 (PIU)--O -6.705492 17.598677 + 8 (PIU)--O -6.705492 17.598677 + 9 (PIG)--O -6.697835 17.599135 + 10 (PIG)--O -6.696950 17.599135 + 11 (SGG)--O -1.107125 2.267508 + 12 (SGU)--O -0.860634 2.597243 + 13 (SGG)--O -0.535664 2.076663 + 14 (PIU)--O -0.528346 1.596193 + 15 (PIU)--O -0.528346 1.596193 + 16 (PIG)--O -0.368403 1.987288 + 17 (PIG)--O -0.368403 1.987288 + 18 (SGU)--V 0.121913 1.521434 + 19 (SGG)--V 0.318168 0.814148 + 20 (PIU)--V 0.363896 0.912496 + 21 (PIU)--V 0.363896 0.912496 + 22 (SGU)--V 0.376393 1.734925 + 23 (SGG)--V 0.427623 1.647994 + 24 (DLTG)--V 0.427623 0.971506 + 25 (DLTG)--V 0.428485 0.971506 + 26 (PIG)--V 0.444134 1.222989 + 27 (PIG)--V 0.444134 1.222989 + 28 (PIU)--V 0.448152 1.410148 + 29 (PIU)--V 0.448152 1.410148 + 30 (DLTU)--V 0.573823 1.170278 + 31 (DLTU)--V 0.573823 1.170278 + 32 (SGU)--V 0.724939 2.527006 + 33 (SGG)--V 0.814904 1.915384 + 34 (PIG)--V 0.837738 1.480873 + 35 (PIG)--V 0.837738 1.480873 + 36 (SGU)--V 1.135660 2.572964 + 37 (SGG)--V 1.608929 2.601045 + 38 (PIU)--V 1.637495 2.626308 + 39 (PIU)--V 1.637495 2.626308 + 40 (DLTG)--V 1.703795 2.433069 + 41 (DLTG)--V 1.703795 2.433069 + 42 (DLTG)--V 1.766590 3.188931 + 43 (DLTG)--V 1.766590 3.188931 + 44 (DLTU)--V 1.811385 3.267058 + 45 (DLTU)--V 1.811385 3.267058 + 46 (PHIU)--V 1.840403 2.454504 + 47 (PHIU)--V 1.840403 2.454504 + 48 (PIG)--V 1.902694 3.394861 + 49 (PIG)--V 1.902694 3.394861 + 50 (SGU)--V 1.905609 3.413161 + 51 (PHIG)--V 1.937198 2.561310 + 52 (PHIG)--V 1.937198 2.561310 + 53 (PIU)--V 2.011663 3.338280 + 54 (PIU)--V 2.011663 3.338280 + 55 (SGG)--V 2.143829 5.764367 + 56 (PIU)--V 2.195761 7.547074 + 57 (PIU)--V 2.195761 7.547074 + 58 (DLTU)--V 2.199051 2.889674 + 59 (DLTU)--V 2.199051 2.889674 + 60 (PIG)--V 2.207510 6.653785 + 61 (PIG)--V 2.207510 6.653785 + 62 (SGU)--V 2.281166 4.810101 + 63 (PIG)--V 2.816205 4.511280 + 64 (PIG)--V 2.816205 4.511280 + 65 (SGG)--V 2.865826 6.603574 + 66 (SGU)--V 3.160279 8.292516 + 67 (SGG)--V 3.698113 11.495100 + 68 (SGU)--V 4.953235 12.422647 + Total kinetic energy from orbitals= 7.989324997515D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.026431 1.026431 -2.052862 + 2 Atom 1.026431 1.026431 -2.052862 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.0529 -84.165 -30.032 -28.075 0.0000 0.0000 1.0000 + 1 S(33) Bbb 1.0264 42.083 15.016 14.037 1.0000 0.0050 0.0000 + Bcc 1.0264 42.083 15.016 14.037 -0.0050 1.0000 0.0000 + + Baa -2.0529 -84.165 -30.032 -28.075 0.0000 0.0000 1.0000 + 2 S(33) Bbb 1.0264 42.083 15.016 14.037 1.0000 0.0000 0.0000 + Bcc 1.0264 42.083 15.016 14.037 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\S2(3)\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\S\S,1,1.91215538\\Vers + ion=ES64L-G09RevD.01\State=3-SGG\HF=-795.0810067\MP2=-795.4189656\MP3= + -795.4375243\PUHF=-795.0810067\PMP2-0=-795.4189656\MP4SDQ=-795.436153\ + CCSD=-795.4349401\CCSD(T)=-795.4552024\RMSD=3.660e-09\PG=D*H [C*(S1.S1 + )]\\@ + + + THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES + BUT IN HAVING NEW EYES. + -- MARCEL PROUST + Job cpu time: 0 days 0 hours 1 minutes 50.6 seconds. + File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 05:19:44 2019. diff --git a/G09/Molecules/VTZ/S2.xyz b/G09/Molecules/VTZ/S2.xyz new file mode 100644 index 0000000..308489a --- /dev/null +++ b/G09/Molecules/VTZ/S2.xyz @@ -0,0 +1,5 @@ +0,3 +S +S,1,R + +R=1.91215538 diff --git a/G09/Molecules/VTZ/SO.inp b/G09/Molecules/VTZ/SO.inp new file mode 100644 index 0000000..4dc6ab6 --- /dev/null +++ b/G09/Molecules/VTZ/SO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/G09/Molecules/VTZ/SO.out b/G09/Molecules/VTZ/SO.out new file mode 100644 index 0000000..49bbc9c --- /dev/null +++ b/G09/Molecules/VTZ/SO.out @@ -0,0 +1,3211 @@ + Entering Gaussian System, Link 0=g09 + Input=SO.inp + Output=SO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193360.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193361. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 05:19:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + S 1 OS + Variables: + OS 1.49682 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 32 + AtmWgt= 15.9949146 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 16.0000000 + Leave Link 101 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.496819 + --------------------------------------------------------------------- + Stoichiometry OS(3) + Framework group C*V[C*(OS)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 -0.997879 + 2 16 0 0.000000 0.000000 0.498940 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932 + Leave Link 202 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 86 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.885718729256 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.885718729256 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.885718729256 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.885718729256 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.885718729256 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.885718729256 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -1.885718729256 + 0.1428000000D+01 0.1000000000D+01 + Atom S2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 0.942859364628 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 0.942859364628 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 0.942859364628 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 0.942859364628 + 0.7767000000D+00 0.1000000000D+01 + Atom S2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 0.942859364628 + 0.1322000000D+00 0.1000000000D+01 + Atom S2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 0.942859364628 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 0.942859364628 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 0.942859364628 + 0.8688000000D+00 0.1000000000D+01 + Atom S2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 0.942859364628 + 0.1098000000D+00 0.1000000000D+01 + Atom S2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 0.942859364628 + 0.2690000000D+00 0.1000000000D+01 + Atom S2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 0.942859364628 + 0.8190000000D+00 0.1000000000D+01 + Atom S2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 0.942859364628 + 0.5570000000D+00 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of A1 symmetry. + There are 6 symmetry adapted cartesian basis functions of A2 symmetry. + There are 17 symmetry adapted cartesian basis functions of B1 symmetry. + There are 17 symmetry adapted cartesian basis functions of B2 symmetry. + There are 28 symmetry adapted basis functions of A1 symmetry. + There are 6 symmetry adapted basis functions of A2 symmetry. + There are 15 symmetry adapted basis functions of B1 symmetry. + There are 15 symmetry adapted basis functions of B2 symmetry. + 64 basis functions, 146 primitive gaussians, 74 cartesian basis functions + 13 alpha electrons 11 beta electrons + nuclear repulsion energy 45.2524186187 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 64 RedAO= T EigKep= 1.05D-02 NBF= 28 6 15 15 + NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15 + Leave Link 302 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -471.982518991809 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) + The electronic state of the initial guess is 3-SG. + Leave Link 401 at Wed Mar 27 05:19:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4194712. + IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381 + LenX= 32390381 LenY= 32384464 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -472.275080656187 + DIIS: error= 7.08D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -472.275080656187 IErMin= 1 ErrMin= 7.08D-02 + ErrMax= 7.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-01 BMatP= 2.94D-01 + IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.293 Goal= None Shift= 0.000 + GapD= 0.293 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.23D-03 MaxDP=1.03D-01 OVMax= 1.58D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -472.303940851815 Delta-E= -0.028860195628 Rises=F Damp=T + DIIS: error= 3.17D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -472.303940851815 IErMin= 2 ErrMin= 3.17D-02 + ErrMax= 3.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-02 BMatP= 2.94D-01 + IDIUse=3 WtCom= 6.83D-01 WtEn= 3.17D-01 + Coeff-Com: -0.174D-01 0.102D+01 + Coeff-En: 0.285D+00 0.715D+00 + Coeff: 0.786D-01 0.921D+00 + Gap= 0.288 Goal= None Shift= 0.000 + RMSDP=2.10D-03 MaxDP=3.51D-02 DE=-2.89D-02 OVMax= 1.31D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -472.369191797262 Delta-E= -0.065250945447 Rises=F Damp=F + DIIS: error= 1.73D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -472.369191797262 IErMin= 3 ErrMin= 1.73D-02 + ErrMax= 1.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-02 BMatP= 5.38D-02 + IDIUse=3 WtCom= 8.27D-01 WtEn= 1.73D-01 + Coeff-Com: -0.209D+00 0.389D+00 0.820D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.173D+00 0.321D+00 0.851D+00 + Gap= 0.278 Goal= None Shift= 0.000 + RMSDP=1.40D-03 MaxDP=2.81D-02 DE=-6.53D-02 OVMax= 4.60D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -472.384052912823 Delta-E= -0.014861115561 Rises=F Damp=F + DIIS: error= 3.24D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -472.384052912823 IErMin= 4 ErrMin= 3.24D-03 + ErrMax= 3.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-04 BMatP= 1.78D-02 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.24D-02 + Coeff-Com: 0.509D-01-0.960D-01-0.513D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.493D-01-0.929D-01-0.496D-01 0.109D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=3.06D-04 MaxDP=7.38D-03 DE=-1.49D-02 OVMax= 7.62D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -472.384476009979 Delta-E= -0.000423097156 Rises=F Damp=F + DIIS: error= 8.59D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -472.384476009979 IErMin= 5 ErrMin= 8.59D-04 + ErrMax= 8.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 5.01D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.59D-03 + Coeff-Com: -0.115D-01 0.196D-01 0.584D-01 0.196D-01 0.914D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.114D-01 0.194D-01 0.579D-01 0.195D-01 0.915D+00 + Gap= 0.281 Goal= None Shift= 0.000 + RMSDP=1.23D-04 MaxDP=3.58D-03 DE=-4.23D-04 OVMax= 3.09D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -472.384497468098 Delta-E= -0.000021458119 Rises=F Damp=F + DIIS: error= 5.50D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -472.384497468098 IErMin= 6 ErrMin= 5.50D-04 + ErrMax= 5.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 2.02D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.50D-03 + Coeff-Com: -0.124D-01 0.231D-01 0.101D-01-0.113D+00 0.804D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.123D-01 0.230D-01 0.100D-01-0.113D+00 0.800D-01 0.101D+01 + Gap= 0.281 Goal= None Shift= 0.000 + RMSDP=2.85D-05 MaxDP=6.10D-04 DE=-2.15D-05 OVMax= 1.13D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -472.384506273566 Delta-E= -0.000008805469 Rises=F Damp=F + DIIS: error= 2.76D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -472.384506273566 IErMin= 7 ErrMin= 2.76D-04 + ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 1.22D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 + Coeff-Com: -0.192D-02 0.457D-02-0.862D-02-0.339D-01 0.181D-02-0.106D+00 + Coeff-Com: 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.192D-02 0.456D-02-0.860D-02-0.338D-01 0.181D-02-0.105D+00 + Coeff: 0.114D+01 + Gap= 0.281 Goal= None Shift= 0.000 + RMSDP=2.23D-05 MaxDP=5.09D-04 DE=-8.81D-06 OVMax= 9.50D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -472.384509422656 Delta-E= -0.000003149089 Rises=F Damp=F + DIIS: error= 6.15D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -472.384509422656 IErMin= 8 ErrMin= 6.15D-05 + ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 3.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.574D-03 0.106D-02 0.181D-02-0.201D-02 0.665D-02-0.264D-01 + Coeff-Com: -0.200D+00 0.122D+01 + Coeff: -0.574D-03 0.106D-02 0.181D-02-0.201D-02 0.665D-02-0.264D-01 + Coeff: -0.200D+00 0.122D+01 + Gap= 0.281 Goal= None Shift= 0.000 + RMSDP=5.31D-06 MaxDP=1.30D-04 DE=-3.15D-06 OVMax= 2.12D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -472.384509570686 Delta-E= -0.000000148031 Rises=F Damp=F + DIIS: error= 1.60D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -472.384509570686 IErMin= 9 ErrMin= 1.60D-05 + ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.599D-04 0.847D-04 0.247D-03 0.610D-03 0.128D-02 0.139D-01 + Coeff-Com: -0.847D-01-0.344D-01 0.110D+01 + Coeff: -0.599D-04 0.847D-04 0.247D-03 0.610D-03 0.128D-02 0.139D-01 + Coeff: -0.847D-01-0.344D-01 0.110D+01 + Gap= 0.281 Goal= None Shift= 0.000 + RMSDP=1.49D-06 MaxDP=3.26D-05 DE=-1.48D-07 OVMax= 6.24D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -472.384509582096 Delta-E= -0.000000011409 Rises=F Damp=F + DIIS: error= 3.50D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -472.384509582096 IErMin=10 ErrMin= 3.50D-06 + ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 1.34D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-04 0.408D-04-0.192D-03-0.149D-03 0.141D-03-0.112D-02 + Coeff-Com: 0.191D-01-0.270D-01-0.165D+00 0.117D+01 + Coeff: -0.145D-04 0.408D-04-0.192D-03-0.149D-03 0.141D-03-0.112D-02 + Coeff: 0.191D-01-0.270D-01-0.165D+00 0.117D+01 + Gap= 0.281 Goal= None Shift= 0.000 + RMSDP=2.73D-07 MaxDP=4.34D-06 DE=-1.14D-08 OVMax= 9.00D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -472.384509582689 Delta-E= -0.000000000594 Rises=F Damp=F + DIIS: error= 1.91D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -472.384509582689 IErMin=11 ErrMin= 1.91D-06 + ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 7.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.651D-05 0.134D-04-0.297D-04 0.391D-04 0.293D-03-0.620D-03 + Coeff-Com: -0.266D-02 0.129D-01 0.222D-01-0.551D+00 0.152D+01 + Coeff: -0.651D-05 0.134D-04-0.297D-04 0.391D-04 0.293D-03-0.620D-03 + Coeff: -0.266D-02 0.129D-01 0.222D-01-0.551D+00 0.152D+01 + Gap= 0.281 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=2.78D-06 DE=-5.94D-10 OVMax= 6.07D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -472.384509582940 Delta-E= -0.000000000250 Rises=F Damp=F + DIIS: error= 9.94D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -472.384509582940 IErMin=12 ErrMin= 9.94D-07 + ErrMax= 9.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 2.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.504D-06 0.113D-05-0.122D-04 0.310D-04-0.615D-04 0.752D-03 + Coeff-Com: -0.886D-03-0.112D-01 0.490D-01 0.215D+00-0.162D+01 0.237D+01 + Coeff: -0.504D-06 0.113D-05-0.122D-04 0.310D-04-0.615D-04 0.752D-03 + Coeff: -0.886D-03-0.112D-01 0.490D-01 0.215D+00-0.162D+01 0.237D+01 + Gap= 0.281 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=2.94D-06 DE=-2.50D-10 OVMax= 5.81D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -472.384509583045 Delta-E= -0.000000000106 Rises=F Damp=F + DIIS: error= 1.29D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -472.384509583045 IErMin=13 ErrMin= 1.29D-07 + ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-13 BMatP= 6.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.243D-06 0.562D-06-0.440D-06-0.751D-05 0.916D-05-0.840D-04 + Coeff-Com: 0.436D-03 0.569D-03-0.732D-02-0.105D-01 0.203D+00-0.482D+00 + Coeff-Com: 0.130D+01 + Coeff: -0.243D-06 0.562D-06-0.440D-06-0.751D-05 0.916D-05-0.840D-04 + Coeff: 0.436D-03 0.569D-03-0.732D-02-0.105D-01 0.203D+00-0.482D+00 + Coeff: 0.130D+01 + Gap= 0.281 Goal= None Shift= 0.000 + RMSDP=3.26D-08 MaxDP=4.68D-07 DE=-1.06D-10 OVMax= 8.90D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -472.384509583047 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 6.99D-09 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -472.384509583047 IErMin=14 ErrMin= 6.99D-09 + ErrMax= 6.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-15 BMatP= 9.46D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.408D-07 0.764D-07 0.142D-06-0.413D-06 0.206D-05-0.306D-05 + Coeff-Com: -0.473D-04 0.142D-03-0.426D-04-0.266D-02 0.107D-01 0.176D-02 + Coeff-Com: -0.112D+00 0.110D+01 + Coeff: -0.408D-07 0.764D-07 0.142D-06-0.413D-06 0.206D-05-0.306D-05 + Coeff: -0.473D-04 0.142D-03-0.426D-04-0.266D-02 0.107D-01 0.176D-02 + Coeff: -0.112D+00 0.110D+01 + Gap= 0.281 Goal= None Shift= 0.000 + RMSDP=7.19D-10 MaxDP=1.54D-08 DE=-2.05D-12 OVMax= 2.58D-08 + + SCF Done: E(ROHF) = -472.384509583 A.U. after 14 cycles + NFock= 14 Conv=0.72D-09 -V/T= 2.0005 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 4.721696889758D+02 PE=-1.214652142510D+03 EE= 2.248455253329D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 05:19:46 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.86D-04 + Largest core mixing into a valence orbital is 1.46D-04 + Largest valence mixing into a core orbital is 5.30D-04 + Largest core mixing into a valence orbital is 1.62D-04 + Range of M.O.s used for correlation: 7 64 + NBasis= 64 NAE= 13 NBE= 11 NFC= 6 NFV= 0 + NROrb= 58 NOA= 7 NOB= 5 NVA= 51 NVB= 53 + Singles contribution to E2= -0.8349132700D-02 + Leave Link 801 at Wed Mar 27 05:19:47 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33238465 + LASXX= 157363 LTotXX= 157363 LenRXX= 157363 + LTotAB= 169753 MaxLAS= 1126650 LenRXY= 1126650 + NonZer= 1196076 LenScr= 2359296 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3643309 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33238465 + LASXX= 116060 LTotXX= 116060 LenRXX= 804750 + LTotAB= 96438 MaxLAS= 804750 LenRXY= 96438 + NonZer= 854340 LenScr= 1769472 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2670660 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1627217474D-01 E2= -0.5453820643D-01 + alpha-beta T2 = 0.9073150774D-01 E2= -0.2870098065D+00 + beta-beta T2 = 0.2465715907D-01 E2= -0.5503235831D-01 + ANorm= 0.1066659296D+01 + E2 = -0.4049295040D+00 EUMP2 = -0.47278943908701D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.47238450958D+03 E(PMP2)= -0.47278943909D+03 + Leave Link 804 at Wed Mar 27 05:19:49 2019, MaxMem= 33554432 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4112034. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= 0.30292990D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0972730D-01 conv= 1.00D-05. + RLE energy= -0.3949706362 + E3= 0.69600870D-02 EROMP3= -0.47278247900D+03 + E4(SDQ)= -0.11282973D-01 ROMP4(SDQ)= -0.47279376197D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.39470457 E(Corr)= -472.77921416 + NORM(A)= 0.10622407D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.5358280D-01 conv= 1.00D-05. + RLE energy= -0.3931475065 + DE(Corr)= -0.38738628 E(CORR)= -472.77189586 Delta= 7.32D-03 + NORM(A)= 0.10612516D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.0432084D-01 conv= 1.00D-05. + RLE energy= -0.3992691686 + DE(Corr)= -0.39187224 E(CORR)= -472.77638182 Delta=-4.49D-03 + NORM(A)= 0.10645150D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.8230378D-01 conv= 1.00D-05. + RLE energy= -0.4061117836 + DE(Corr)= -0.39574591 E(CORR)= -472.78025549 Delta=-3.87D-03 + NORM(A)= 0.10743762D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 7.4999578D-02 conv= 1.00D-05. + RLE energy= -0.4053826191 + DE(Corr)= -0.40721435 E(CORR)= -472.79172394 Delta=-1.15D-02 + NORM(A)= 0.10736703D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.1135678D-02 conv= 1.00D-05. + RLE energy= -0.4054895814 + DE(Corr)= -0.40523666 E(CORR)= -472.78974625 Delta= 1.98D-03 + NORM(A)= 0.10745740D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.9206253D-03 conv= 1.00D-05. + RLE energy= -0.4054227825 + DE(Corr)= -0.40543200 E(CORR)= -472.78994159 Delta=-1.95D-04 + NORM(A)= 0.10746808D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.7903673D-03 conv= 1.00D-05. + RLE energy= -0.4054449373 + DE(Corr)= -0.40545969 E(CORR)= -472.78996928 Delta=-2.77D-05 + NORM(A)= 0.10746930D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.8451819D-04 conv= 1.00D-05. + RLE energy= -0.4054414215 + DE(Corr)= -0.40543619 E(CORR)= -472.78994577 Delta= 2.35D-05 + NORM(A)= 0.10746945D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.7493037D-04 conv= 1.00D-05. + RLE energy= -0.4054405377 + DE(Corr)= -0.40544084 E(CORR)= -472.78995042 Delta=-4.65D-06 + NORM(A)= 0.10746932D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 7.2343560D-05 conv= 1.00D-05. + RLE energy= -0.4054409602 + DE(Corr)= -0.40544037 E(CORR)= -472.78994996 Delta= 4.69D-07 + NORM(A)= 0.10746943D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.6204547D-05 conv= 1.00D-05. + RLE energy= -0.4054411558 + DE(Corr)= -0.40544110 E(CORR)= -472.78995068 Delta=-7.26D-07 + NORM(A)= 0.10746947D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.0347594D-05 conv= 1.00D-05. + RLE energy= -0.4054412636 + DE(Corr)= -0.40544116 E(CORR)= -472.78995074 Delta=-6.10D-08 + NORM(A)= 0.10746952D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.4952724D-06 conv= 1.00D-05. + RLE energy= -0.4054413273 + DE(Corr)= -0.40544128 E(CORR)= -472.78995086 Delta=-1.18D-07 + NORM(A)= 0.10746956D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.4868470D-06 conv= 1.00D-05. + RLE energy= -0.4054413597 + DE(Corr)= -0.40544133 E(CORR)= -472.78995092 Delta=-5.64D-08 + NORM(A)= 0.10746958D+01 + CI/CC converged in 15 iterations to DelEn=-5.64D-08 Conv= 1.00D-07 ErrA1= 3.49D-06 Conv= 1.00D-05 + Largest amplitude= 7.50D-02 + Time for triples= 46.57 seconds. + T4(CCSD)= -0.20790349D-01 + T5(CCSD)= 0.10446036D-02 + CCSD(T)= -0.47280969666D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 05:24:14 2019, MaxMem= 33554432 cpu: 55.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (DLTA) (DLTA) (SG) (PHI) (PHI) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) + The electronic state is 3-SG. + Alpha occ. eigenvalues -- -92.07611 -20.62277 -9.07067 -6.75879 -6.75879 + Alpha occ. eigenvalues -- -6.74670 -1.42333 -0.94761 -0.64332 -0.64332 + Alpha occ. eigenvalues -- -0.62522 -0.41266 -0.41266 + Alpha virt. eigenvalues -- 0.14595 0.38096 0.38096 0.41662 0.45336 + Alpha virt. eigenvalues -- 0.45336 0.47057 0.58028 0.58028 0.66717 + Alpha virt. eigenvalues -- 0.83525 0.83525 1.02492 1.39901 1.57390 + Alpha virt. eigenvalues -- 1.57390 1.66250 1.66250 1.73822 1.73822 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0.00000 + 34 4S 0.19177 0.09588 0.09588 0.00000 + 35 5S 0.63495 0.31748 0.31748 0.00000 + 36 6PX 1.95267 0.97968 0.97299 0.00669 + 37 6PY 1.95267 0.97968 0.97299 0.00669 + 38 6PZ 1.95167 0.97584 0.97584 0.00000 + 39 7PX 0.73919 0.56414 0.17505 0.38909 + 40 7PY 0.73919 0.56414 0.17505 0.38909 + 41 7PZ 0.54966 0.27483 0.27483 0.00000 + 42 8PX 0.26012 0.18505 0.07507 0.10998 + 43 8PY 0.26012 0.18505 0.07507 0.10998 + 44 8PZ 0.25192 0.12596 0.12596 0.00000 + 45 9PX 0.34769 0.27025 0.07744 0.19281 + 46 9PY 0.34769 0.27025 0.07744 0.19281 + 47 9PZ 0.07451 0.03726 0.03726 0.00000 + 48 10D 0 0.02735 0.01368 0.01368 0.00000 + 49 10D+1 0.06139 0.04410 0.01729 0.02681 + 50 10D-1 0.06139 0.04410 0.01729 0.02681 + 51 10D+2 0.00000 0.00000 0.00000 0.00000 + 52 10D-2 0.00000 0.00000 0.00000 0.00000 + 53 11D 0 0.03623 0.01811 0.01811 0.00000 + 54 11D+1 0.02331 0.01575 0.00756 0.00819 + 55 11D-1 0.02331 0.01575 0.00756 0.00819 + 56 11D+2 0.00000 0.00000 0.00000 0.00000 + 57 11D-2 0.00000 0.00000 0.00000 0.00000 + 58 12F 0 0.00806 0.00403 0.00403 0.00000 + 59 12F+1 0.01231 0.00767 0.00464 0.00302 + 60 12F-1 0.01231 0.00767 0.00464 0.00302 + 61 12F+2 0.00000 0.00000 0.00000 0.00000 + 62 12F-2 0.00000 0.00000 0.00000 0.00000 + 63 12F+3 0.00000 0.00000 0.00000 0.00000 + 64 12F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 8.033154 0.381577 + 2 S 0.381577 15.203691 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.770098 -0.243281 + 2 S -0.243281 1.716464 + Mulliken charges and spin densities: + 1 2 + 1 O -0.414732 0.526817 + 2 S 0.414732 1.473183 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.414732 0.526817 + 2 S 0.414732 1.473183 + Electronic spatial extent (au): = 82.3863 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.2966 Tot= 2.2966 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.3853 YY= -17.3853 ZZ= -18.6475 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4207 YY= 0.4207 ZZ= -0.8414 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4102 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.7676 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.7676 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.7809 YYYY= -18.7809 ZZZZ= -67.5118 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.2603 XXZZ= -14.8596 YYZZ= -14.8596 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.525241861867D+01 E-N=-1.214652142529D+03 KE= 4.721696889758D+02 + Symmetry A1 KE= 3.893718731156D+02 + Symmetry A2 KE= 6.280151296534D-51 + Symmetry B1 KE= 4.139890793012D+01 + Symmetry B2 KE= 4.139890793012D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -92.076108 121.181701 + 2 O -20.622766 29.206122 + 3 O -9.070669 18.721627 + 4 O -6.758790 17.586092 + 5 O -6.758790 17.599175 + 6 O -6.746700 17.599175 + 7 O -1.423332 2.791692 + 8 O -0.947608 2.783693 + 9 O -0.643320 2.415011 + 10 O -0.643320 1.992799 + 11 O -0.625225 1.992799 + 12 O -0.412664 2.214959 + 13 O -0.412664 2.214959 + 14 V 0.145949 1.239661 + 15 V 0.380960 1.131749 + 16 V 0.380960 1.131749 + 17 V 0.416622 1.612506 + 18 V 0.453364 2.014344 + 19 V 0.453364 1.060348 + 20 V 0.470572 1.060348 + 21 V 0.580275 1.504225 + 22 V 0.580275 1.504225 + 23 V 0.667171 1.728281 + 24 V 0.835250 1.712352 + 25 V 0.835250 1.712352 + 26 V 1.024922 2.794453 + 27 V 1.399010 2.813412 + 28 V 1.573903 2.215632 + 29 V 1.573903 2.215632 + 30 V 1.662498 2.738205 + 31 V 1.662498 2.738205 + 32 V 1.738222 3.241311 + 33 V 1.738222 3.241311 + 34 V 1.785100 3.425101 + 35 V 1.842629 2.506155 + 36 V 1.842629 2.506155 + 37 V 1.891774 3.170357 + 38 V 1.891774 3.170357 + 39 V 2.084958 2.726627 + 40 V 2.084958 2.726627 + 41 V 2.153554 7.310163 + 42 V 2.153554 7.310163 + 43 V 2.178025 5.371331 + 44 V 2.488909 5.222282 + 45 V 2.660853 3.707557 + 46 V 2.660853 3.707557 + 47 V 2.769000 5.690311 + 48 V 3.883621 11.093620 + 49 V 4.185793 9.433931 + 50 V 4.185793 9.433931 + 51 V 5.377232 10.352816 + 52 V 5.535326 6.430649 + 53 V 5.535326 6.430649 + 54 V 5.601315 6.556552 + 55 V 5.601315 6.556552 + 56 V 5.787430 7.007367 + 57 V 5.787430 7.007367 + 58 V 5.968596 8.365040 + 59 V 6.719280 9.327758 + 60 V 6.719280 9.327758 + 61 V 7.094227 9.580109 + 62 V 7.094227 9.580109 + 63 V 7.387326 10.244059 + 64 V 9.174725 27.682549 + Total kinetic energy from orbitals= 4.765996073733D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.581075 0.581075 -1.162150 + 2 Atom 1.431571 1.431571 -2.863142 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.1621 84.092 30.006 28.050 0.0000 0.0000 1.0000 + 1 O(17) Bbb 0.5811 -42.046 -15.003 -14.025 1.0000 0.0000 0.0000 + Bcc 0.5811 -42.046 -15.003 -14.025 0.0000 1.0000 0.0000 + + Baa -2.8631 -117.386 -41.886 -39.156 0.0000 0.0000 1.0000 + 2 S(33) Bbb 1.4316 58.693 20.943 19.578 1.0000 0.0000 0.0000 + Bcc 1.4316 58.693 20.943 19.578 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 05:24:14 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\O1S1(3)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\O\S,1,1.49681906\\Ve + rsion=ES64L-G09RevD.01\State=3-SG\HF=-472.3845096\MP2=-472.7894391\MP3 + =-472.782479\PUHF=-472.3845096\PMP2-0=-472.7894391\MP4SDQ=-472.793762\ + CCSD=-472.7899509\CCSD(T)=-472.8096967\RMSD=7.190e-10\PG=C*V [C*(O1S1) + ]\\@ + + + PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN + YOU FEEL LIKE STRIPPING YOUR GEARS. + Job cpu time: 0 days 0 hours 0 minutes 59.8 seconds. + File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 05:24:14 2019. diff --git a/G09/Molecules/VTZ/SO.xyz b/G09/Molecules/VTZ/SO.xyz new file mode 100644 index 0000000..a33a9f8 --- /dev/null +++ b/G09/Molecules/VTZ/SO.xyz @@ -0,0 +1,5 @@ +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/G09/Molecules/VTZ/SO2.inp b/G09/Molecules/VTZ/SO2.inp new file mode 100644 index 0000000..9f0ea60 --- /dev/null +++ b/G09/Molecules/VTZ/SO2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/G09/Molecules/VTZ/SO2.out b/G09/Molecules/VTZ/SO2.out new file mode 100644 index 0000000..1cf841b --- /dev/null +++ b/G09/Molecules/VTZ/SO2.out @@ -0,0 +1,5759 @@ + Entering Gaussian System, Link 0=g09 + Input=SO2.inp + Output=SO2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193379.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193380. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 05:24:15 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + S + O 1 SO + O 1 SO 2 OSO + Variables: + SO 1.44255 + OSO 119.22405 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 32 16 16 + AtmWgt= 31.9720718 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 16.0000000 8.0000000 8.0000000 + Leave Link 101 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.442554 + 3 8 0 1.258942 0.000000 -0.704292 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 S 0.000000 + 2 O 1.442554 0.000000 + 3 O 1.442554 2.488752 0.000000 + Stoichiometry O2S + Framework group C2V[C2(S),SGV(O2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.364860 + 2 8 0 0.000000 1.244376 -0.364860 + 3 8 0 0.000000 -1.244376 -0.364860 + --------------------------------------------------------------------- + Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071 + Leave Link 202 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 19 primitive shells out of 112 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503 + 0.7767000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.689485531503 + 0.1322000000D+00 0.1000000000D+01 + Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.689485531503 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.689485531503 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.689485531503 + 0.8688000000D+00 0.1000000000D+01 + Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.689485531503 + 0.1098000000D+00 0.1000000000D+01 + Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.689485531503 + 0.2690000000D+00 0.1000000000D+01 + Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.689485531503 + 0.8190000000D+00 0.1000000000D+01 + Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.689485531503 + 0.5570000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 7 bf 35 - 35 0.000000000000 2.351529695114 -0.689485531503 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 14 S 6 bf 36 - 36 0.000000000000 2.351529695114 -0.689485531503 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.351529695114 -0.689485531503 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 16 S 1 bf 38 - 38 0.000000000000 2.351529695114 -0.689485531503 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 17 P 3 bf 39 - 41 0.000000000000 2.351529695114 -0.689485531503 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 18 P 1 bf 42 - 44 0.000000000000 2.351529695114 -0.689485531503 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 19 P 1 bf 45 - 47 0.000000000000 2.351529695114 -0.689485531503 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 20 D 1 bf 48 - 52 0.000000000000 2.351529695114 -0.689485531503 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 21 D 1 bf 53 - 57 0.000000000000 2.351529695114 -0.689485531503 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 22 F 1 bf 58 - 64 0.000000000000 2.351529695114 -0.689485531503 + 0.1428000000D+01 0.1000000000D+01 + Atom O3 Shell 23 S 7 bf 65 - 65 0.000000000000 -2.351529695114 -0.689485531503 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O3 Shell 24 S 6 bf 66 - 66 0.000000000000 -2.351529695114 -0.689485531503 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O3 Shell 25 S 1 bf 67 - 67 0.000000000000 -2.351529695114 -0.689485531503 + 0.1752000000D+01 0.1000000000D+01 + Atom O3 Shell 26 S 1 bf 68 - 68 0.000000000000 -2.351529695114 -0.689485531503 + 0.2384000000D+00 0.1000000000D+01 + Atom O3 Shell 27 P 3 bf 69 - 71 0.000000000000 -2.351529695114 -0.689485531503 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O3 Shell 28 P 1 bf 72 - 74 0.000000000000 -2.351529695114 -0.689485531503 + 0.7156000000D+00 0.1000000000D+01 + Atom O3 Shell 29 P 1 bf 75 - 77 0.000000000000 -2.351529695114 -0.689485531503 + 0.2140000000D+00 0.1000000000D+01 + Atom O3 Shell 30 D 1 bf 78 - 82 0.000000000000 -2.351529695114 -0.689485531503 + 0.2314000000D+01 0.1000000000D+01 + Atom O3 Shell 31 D 1 bf 83 - 87 0.000000000000 -2.351529695114 -0.689485531503 + 0.6450000000D+00 0.1000000000D+01 + Atom O3 Shell 32 F 1 bf 88 - 94 0.000000000000 -2.351529695114 -0.689485531503 + 0.1428000000D+01 0.1000000000D+01 + There are 42 symmetry adapted cartesian basis functions of A1 symmetry. + There are 14 symmetry adapted cartesian basis functions of A2 symmetry. + There are 20 symmetry adapted cartesian basis functions of B1 symmetry. + There are 33 symmetry adapted cartesian basis functions of B2 symmetry. + There are 35 symmetry adapted basis functions of A1 symmetry. + There are 13 symmetry adapted basis functions of A2 symmetry. + There are 18 symmetry adapted basis functions of B1 symmetry. + There are 28 symmetry adapted basis functions of B2 symmetry. + 94 basis functions, 198 primitive gaussians, 109 cartesian basis functions + 16 alpha electrons 16 beta electrons + nuclear repulsion energy 107.5175357906 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 94 RedAO= T EigKep= 5.12D-03 NBF= 35 13 18 28 + NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 35 13 18 28 + Leave Link 302 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -546.996996642374 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) + (B2) (A1) (B1) (A2) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) + (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) + (B1) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) + (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) + (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) + (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) + (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (B1) + (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=12572925. + IVT= 55835 IEndB= 55835 NGot= 33554432 MDV= 28416556 + LenX= 28416556 LenY= 28404234 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -547.095650504174 + DIIS: error= 5.85D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -547.095650504174 IErMin= 1 ErrMin= 5.85D-02 + ErrMax= 5.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-01 BMatP= 4.96D-01 + IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.414 Goal= None Shift= 0.000 + GapD= 0.414 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.57D-03 MaxDP=1.04D-01 OVMax= 1.97D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -547.176862340170 Delta-E= -0.081211835996 Rises=F Damp=F + DIIS: error= 3.79D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -547.176862340170 IErMin= 2 ErrMin= 3.79D-02 + ErrMax= 3.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-01 BMatP= 4.96D-01 + IDIUse=3 WtCom= 6.21D-01 WtEn= 3.79D-01 + Coeff-Com: 0.334D+00 0.666D+00 + Coeff-En: 0.318D+00 0.682D+00 + Coeff: 0.328D+00 0.672D+00 + Gap= 0.527 Goal= None Shift= 0.000 + RMSDP=2.24D-03 MaxDP=3.99D-02 DE=-8.12D-02 OVMax= 1.12D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -547.278503921626 Delta-E= -0.101641581456 Rises=F Damp=F + DIIS: error= 1.27D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -547.278503921626 IErMin= 3 ErrMin= 1.27D-02 + ErrMax= 1.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-02 BMatP= 1.63D-01 + IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01 + Coeff-Com: -0.299D-01 0.171D+00 0.859D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.261D-01 0.149D+00 0.877D+00 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=6.41D-04 MaxDP=2.30D-02 DE=-1.02D-01 OVMax= 2.83D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -547.285354667769 Delta-E= -0.006850746143 Rises=F Damp=F + DIIS: error= 1.57D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -547.285354667769 IErMin= 4 ErrMin= 1.57D-03 + ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.00D-02 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 + Coeff-Com: 0.329D-02-0.620D-01-0.144D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.324D-02-0.611D-01-0.141D+00 0.120D+01 + Gap= 0.505 Goal= None Shift= 0.000 + RMSDP=1.71D-04 MaxDP=6.23D-03 DE=-6.85D-03 OVMax= 5.75D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -547.285590645884 Delta-E= -0.000235978115 Rises=F Damp=F + DIIS: error= 3.66D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -547.285590645884 IErMin= 5 ErrMin= 3.66D-04 + ErrMax= 3.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-06 BMatP= 1.64D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 + Coeff-Com: 0.178D-02 0.374D-02-0.288D-01-0.365D+00 0.139D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.177D-02 0.373D-02-0.287D-01-0.363D+00 0.139D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=6.45D-05 MaxDP=1.87D-03 DE=-2.36D-04 OVMax= 2.96D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -547.285617237070 Delta-E= -0.000026591186 Rises=F Damp=F + DIIS: error= 9.63D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -547.285617237070 IErMin= 6 ErrMin= 9.63D-05 + ErrMax= 9.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 7.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.705D-03 0.253D-02 0.174D-01 0.331D-01-0.407D+00 0.135D+01 + Coeff: -0.705D-03 0.253D-02 0.174D-01 0.331D-01-0.407D+00 0.135D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=1.18D-05 MaxDP=2.02D-04 DE=-2.66D-05 OVMax= 6.98D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -547.285618667294 Delta-E= -0.000001430224 Rises=F Damp=F + DIIS: error= 1.90D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -547.285618667294 IErMin= 7 ErrMin= 1.90D-05 + ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 4.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.339D-04-0.692D-03-0.967D-03 0.142D-01-0.159D-01-0.190D+00 + Coeff-Com: 0.119D+01 + Coeff: 0.339D-04-0.692D-03-0.967D-03 0.142D-01-0.159D-01-0.190D+00 + Coeff: 0.119D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=2.77D-06 MaxDP=1.11D-04 DE=-1.43D-06 OVMax= 1.03D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -547.285618711961 Delta-E= -0.000000044667 Rises=F Damp=F + DIIS: error= 2.48D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -547.285618711961 IErMin= 8 ErrMin= 2.48D-06 + ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-10 BMatP= 1.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D-04-0.844D-04-0.455D-03-0.104D-02 0.107D-01-0.440D-01 + Coeff-Com: 0.205D-01 0.101D+01 + Coeff: 0.149D-04-0.844D-04-0.455D-03-0.104D-02 0.107D-01-0.440D-01 + Coeff: 0.205D-01 0.101D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=3.97D-07 MaxDP=1.52D-05 DE=-4.47D-08 OVMax= 1.65D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -547.285618713066 Delta-E= -0.000000001105 Rises=F Damp=F + DIIS: error= 8.16D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -547.285618713066 IErMin= 9 ErrMin= 8.16D-07 + ErrMax= 8.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 5.53D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.363D-06 0.225D-04 0.201D-04-0.542D-03 0.129D-02 0.867D-02 + Coeff-Com: -0.607D-01-0.829D-01 0.113D+01 + Coeff: -0.363D-06 0.225D-04 0.201D-04-0.542D-03 0.129D-02 0.867D-02 + Coeff: -0.607D-01-0.829D-01 0.113D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=1.76D-07 MaxDP=8.95D-06 DE=-1.10D-09 OVMax= 4.52D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -547.285618713156 Delta-E= -0.000000000090 Rises=F Damp=F + DIIS: error= 2.06D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -547.285618713156 IErMin=10 ErrMin= 2.06D-07 + ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 3.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.805D-06 0.217D-05 0.238D-04 0.835D-04-0.644D-03 0.386D-03 + Coeff-Com: 0.102D-01-0.221D-01-0.204D+00 0.122D+01 + Coeff: -0.805D-06 0.217D-05 0.238D-04 0.835D-04-0.644D-03 0.386D-03 + Coeff: 0.102D-01-0.221D-01-0.204D+00 0.122D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=3.08D-08 MaxDP=1.30D-06 DE=-8.97D-11 OVMax= 1.22D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -547.285618713162 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 5.93D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -547.285618713162 IErMin=11 ErrMin= 5.93D-08 + ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-13 BMatP= 2.23D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-06-0.282D-05-0.378D-05 0.444D-04-0.516D-04-0.969D-03 + Coeff-Com: 0.472D-02 0.160D-01-0.100D+00-0.139D+00 0.122D+01 + Coeff: 0.120D-06-0.282D-05-0.378D-05 0.444D-04-0.516D-04-0.969D-03 + Coeff: 0.472D-02 0.160D-01-0.100D+00-0.139D+00 0.122D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=1.03D-08 MaxDP=3.56D-07 DE=-6.71D-12 OVMax= 5.00D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -547.285618713163 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.92D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -547.285618713163 IErMin=12 ErrMin= 1.92D-08 + ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-14 BMatP= 3.01D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.681D-07 0.979D-06 0.148D-05-0.223D-04 0.393D-04 0.415D-03 + Coeff-Com: -0.275D-02-0.307D-02 0.520D-01-0.463D-01-0.462D+00 0.146D+01 + Coeff: -0.681D-07 0.979D-06 0.148D-05-0.223D-04 0.393D-04 0.415D-03 + Coeff: -0.275D-02-0.307D-02 0.520D-01-0.463D-01-0.462D+00 0.146D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=2.93D-09 MaxDP=7.20D-08 DE=-1.02D-12 OVMax= 1.83D-07 + + SCF Done: E(ROHF) = -547.285618713 A.U. after 12 cycles + NFock= 12 Conv=0.29D-08 -V/T= 2.0008 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.468504617733D+02 PE=-1.515555279215D+03 EE= 3.139016629383D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 05:24:17 2019, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.22D-04 + Largest core mixing into a valence orbital is 1.20D-04 + Largest valence mixing into a core orbital is 5.22D-04 + Largest core mixing into a valence orbital is 1.20D-04 + Range of M.O.s used for correlation: 8 94 + NBasis= 94 NAE= 16 NBE= 16 NFC= 7 NFV= 0 + NROrb= 87 NOA= 9 NOB= 9 NVA= 78 NVB= 78 + Singles contribution to E2= -0.1188378348D-14 + Leave Link 801 at Wed Mar 27 05:24:18 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 33128059 + LASXX= 693038 LTotXX= 693038 LenRXX= 1421199 + LTotAB= 728161 MaxLAS= 2857950 LenRXY= 0 + NonZer= 2114237 LenScr= 3670016 LnRSAI= 2857950 + LnScr1= 4718592 LExtra= 0 Total= 12667757 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 9 LenV= 33128059 + LASXX= 693038 LTotXX= 693038 LenRXX= 1277616 + LTotAB= 584578 MaxLAS= 2857950 LenRXY= 0 + NonZer= 1970654 LenScr= 3604480 LnRSAI= 2857950 + LnScr1= 4718592 LExtra= 0 Total= 12458638 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2757993126D-01 E2= -0.8812927481D-01 + alpha-beta T2 = 0.1429478551D+00 E2= -0.4826759510D+00 + beta-beta T2 = 0.2757993126D-01 E2= -0.8812927481D-01 + ANorm= 0.1094581069D+01 + E2 = -0.6589345006D+00 EUMP2 = -0.54794455321381D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.54728561871D+03 E(PMP2)= -0.54794455321D+03 + Leave Link 804 at Wed Mar 27 05:24:23 2019, MaxMem= 33554432 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 7 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=12518584. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= -0.53256008D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1483745D-01 conv= 1.00D-05. + RLE energy= -0.6417696477 + E3= 0.18156506D-01 EROMP3= -0.54792639671D+03 + E4(SDQ)= -0.15794211D-01 ROMP4(SDQ)= -0.54794219092D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.64131055 E(Corr)= -547.92692927 + NORM(A)= 0.10876255D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 9.1974141D-01 conv= 1.00D-05. + RLE energy= -0.6343950247 + DE(Corr)= -0.62416577 E(CORR)= -547.90978448 Delta= 1.71D-02 + NORM(A)= 0.10852957D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.0306520D-01 conv= 1.00D-05. + RLE energy= -0.6451793607 + DE(Corr)= -0.63606309 E(CORR)= -547.92168180 Delta=-1.19D-02 + NORM(A)= 0.10898552D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1415688D-01 conv= 1.00D-05. + RLE energy= -0.6523016928 + DE(Corr)= -0.63546836 E(CORR)= -547.92108707 Delta= 5.95D-04 + NORM(A)= 0.11050421D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.2764157D-01 conv= 1.00D-05. + RLE energy= -0.6509997358 + DE(Corr)= -0.65708273 E(CORR)= -547.94270145 Delta=-2.16D-02 + NORM(A)= 0.11004213D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.8268963D-02 conv= 1.00D-05. + RLE energy= -0.6511864046 + DE(Corr)= -0.65002013 E(CORR)= -547.93563885 Delta= 7.06D-03 + NORM(A)= 0.11016663D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.3600012D-03 conv= 1.00D-05. + RLE energy= -0.6512024139 + DE(Corr)= -0.65121266 E(CORR)= -547.93683137 Delta=-1.19D-03 + NORM(A)= 0.11017790D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.8866296D-03 conv= 1.00D-05. + RLE energy= -0.6512104282 + DE(Corr)= -0.65120853 E(CORR)= -547.93682725 Delta= 4.12D-06 + NORM(A)= 0.11017850D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 7.0440917D-04 conv= 1.00D-05. + RLE energy= -0.6512056370 + DE(Corr)= -0.65120024 E(CORR)= -547.93681896 Delta= 8.29D-06 + NORM(A)= 0.11017855D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.0949152D-04 conv= 1.00D-05. + RLE energy= -0.6512052369 + DE(Corr)= -0.65120559 E(CORR)= -547.93682431 Delta=-5.35D-06 + NORM(A)= 0.11017850D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.1172963D-04 conv= 1.00D-05. + RLE energy= -0.6512050561 + DE(Corr)= -0.65120452 E(CORR)= -547.93682323 Delta= 1.07D-06 + NORM(A)= 0.11017854D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.1040758D-05 conv= 1.00D-05. + RLE energy= -0.6512056369 + DE(Corr)= -0.65120564 E(CORR)= -547.93682435 Delta=-1.12D-06 + NORM(A)= 0.11017858D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.4966524D-05 conv= 1.00D-05. + RLE energy= -0.6512055130 + DE(Corr)= -0.65120546 E(CORR)= -547.93682418 Delta= 1.73D-07 + NORM(A)= 0.11017860D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.0852816D-06 conv= 1.00D-05. + RLE energy= -0.6512056661 + DE(Corr)= -0.65120564 E(CORR)= -547.93682436 Delta=-1.79D-07 + NORM(A)= 0.11017862D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.3039532D-06 conv= 1.00D-05. + RLE energy= -0.6512056553 + DE(Corr)= -0.65120563 E(CORR)= -547.93682434 Delta= 1.35D-08 + NORM(A)= 0.11017863D+01 + CI/CC converged in 15 iterations to DelEn= 1.35D-08 Conv= 1.00D-07 ErrA1= 3.30D-06 Conv= 1.00D-05 + Largest amplitude= 9.21D-02 + Time for triples= 183.49 seconds. + T4(CCSD)= -0.36733200D-01 + T5(CCSD)= 0.27050056D-02 + CCSD(T)= -0.54797085254D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 05:39:07 2019, MaxMem= 33554432 cpu: 212.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) + (B2) (A1) (B1) (B2) (A2) (A1) + Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) + (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) + (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) + (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) + (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) + (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) + (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (B1) + (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -92.17960 -20.62220 -20.62217 -9.15956 -6.84092 + Alpha occ. eigenvalues -- -6.84014 -6.83842 -1.49572 -1.39372 -0.86933 + Alpha occ. eigenvalues -- -0.69475 -0.68844 -0.65864 -0.53928 -0.51559 + Alpha occ. eigenvalues -- -0.49230 + Alpha virt. eigenvalues -- 0.01339 0.20011 0.20761 0.36444 0.37668 + Alpha virt. eigenvalues -- 0.43856 0.46521 0.53429 0.56977 0.62807 + Alpha virt. eigenvalues -- 0.66062 0.69192 0.80139 0.80283 0.87501 + Alpha virt. eigenvalues -- 0.88754 0.97403 1.13759 1.37004 1.46968 + Alpha virt. eigenvalues -- 1.51569 1.53309 1.60314 1.65001 1.69026 + Alpha virt. eigenvalues -- 1.72397 1.75051 1.79531 1.81360 1.84278 + Alpha virt. eigenvalues -- 1.86159 1.95006 2.05128 2.10038 2.15314 + Alpha virt. eigenvalues -- 2.16965 2.18728 2.41720 2.57427 2.60193 + Alpha virt. eigenvalues -- 2.65118 2.68081 2.74726 2.86904 2.92038 + Alpha virt. eigenvalues -- 4.08106 4.17289 4.21210 4.23231 4.35645 + Alpha virt. eigenvalues -- 5.15728 5.51340 5.51820 5.52227 5.52842 + Alpha 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0.00277 0.00000 + 84 9D+1 0.00363 0.00181 0.00181 0.00000 + 85 9D-1 0.00896 0.00448 0.00448 0.00000 + 86 9D+2 0.00761 0.00380 0.00380 0.00000 + 87 9D-2 0.00968 0.00484 0.00484 0.00000 + 88 10F 0 0.00021 0.00010 0.00010 0.00000 + 89 10F+1 0.00000 0.00000 0.00000 0.00000 + 90 10F-1 0.00048 0.00024 0.00024 0.00000 + 91 10F+2 0.00043 0.00022 0.00022 0.00000 + 92 10F-2 0.00035 0.00017 0.00017 0.00000 + 93 10F+3 0.00031 0.00015 0.00015 0.00000 + 94 10F-3 0.00027 0.00013 0.00013 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 S 14.110078 0.515693 0.515693 + 2 O 0.515693 7.942109 -0.028534 + 3 O 0.515693 -0.028534 7.942109 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 S 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 + 3 O 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 0.858536 0.000000 + 2 O -0.429268 0.000000 + 3 O -0.429268 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.858536 0.000000 + 2 O -0.429268 0.000000 + 3 O -0.429268 0.000000 + Electronic spatial extent (au): = 156.3849 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.1337 Tot= 2.1337 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.4706 YY= -27.7954 ZZ= -22.6137 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.1559 YY= -4.1688 ZZ= 1.0129 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4901 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.2498 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.0867 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.8762 YYYY= -131.3329 ZZZZ= -40.1151 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -23.3838 XXZZ= -9.3025 YYZZ= -27.1919 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.075175357906D+02 E-N=-1.515555279229D+03 KE= 5.468504617733D+02 + Symmetry A1 KE= 3.939663518353D+02 + Symmetry A2 KE= 4.265557874993D+00 + Symmetry B1 KE= 3.901495716902D+01 + Symmetry B2 KE= 1.096035948940D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -92.179597 121.182677 + 2 (B2)--O -20.622202 29.198735 + 3 (A1)--O -20.622174 29.198597 + 4 (A1)--O -9.159558 18.725462 + 5 (B1)--O -6.840918 17.590231 + 6 (B2)--O -6.840141 17.590491 + 7 (A1)--O -6.838416 17.617804 + 8 (A1)--O -1.495715 2.765058 + 9 (B2)--O -1.393716 2.962337 + 10 (A1)--O -0.869328 2.974647 + 11 (B2)--O -0.694746 2.682383 + 12 (A1)--O -0.688441 2.108599 + 13 (B1)--O -0.658636 1.917248 + 14 (B2)--O -0.539276 2.367851 + 15 (A2)--O -0.515586 2.132779 + 16 (A1)--O -0.492295 2.410332 + 17 (B1)--V 0.013393 2.146483 + 18 (A1)--V 0.200107 1.516535 + 19 (B2)--V 0.207613 1.188072 + 20 (B1)--V 0.364436 1.243300 + 21 (A1)--V 0.376678 1.397607 + 22 (A1)--V 0.438564 1.982131 + 23 (B2)--V 0.465209 1.902876 + 24 (B1)--V 0.534288 1.356952 + 25 (A1)--V 0.569773 1.897477 + 26 (A2)--V 0.628068 1.552422 + 27 (B2)--V 0.660619 1.442711 + 28 (A1)--V 0.691924 1.745703 + 29 (A2)--V 0.801390 1.836907 + 30 (A1)--V 0.802830 1.761499 + 31 (B1)--V 0.875012 1.866497 + 32 (B2)--V 0.887541 1.884483 + 33 (A1)--V 0.974032 2.590425 + 34 (B2)--V 1.137592 3.157223 + 35 (B2)--V 1.370042 2.812489 + 36 (A1)--V 1.469678 2.975737 + 37 (B1)--V 1.515687 2.330321 + 38 (A2)--V 1.533094 2.527004 + 39 (A1)--V 1.603142 2.385090 + 40 (B2)--V 1.650011 3.141078 + 41 (B1)--V 1.690262 2.812892 + 42 (B2)--V 1.723968 2.891122 + 43 (A1)--V 1.750512 3.345629 + 44 (A1)--V 1.795309 3.121125 + 45 (A2)--V 1.813605 2.769158 + 46 (B1)--V 1.842779 2.981025 + 47 (B2)--V 1.861586 3.043732 + 48 (A2)--V 1.950062 2.939691 + 49 (A1)--V 2.051276 3.092431 + 50 (B1)--V 2.100375 7.028578 + 51 (A1)--V 2.153136 6.242085 + 52 (B2)--V 2.169646 4.165238 + 53 (B1)--V 2.187283 3.103351 + 54 (A1)--V 2.417197 4.796341 + 55 (A1)--V 2.574268 4.110060 + 56 (B2)--V 2.601931 4.482110 + 57 (A2)--V 2.651182 3.524805 + 58 (B1)--V 2.680810 3.826074 + 59 (A1)--V 2.747261 4.575036 + 60 (B2)--V 2.869044 4.026598 + 61 (B2)--V 2.920385 6.640250 + 62 (A1)--V 4.081058 10.696563 + 63 (A1)--V 4.172890 9.490819 + 64 (A2)--V 4.212097 9.425554 + 65 (B1)--V 4.232314 9.488553 + 66 (B2)--V 4.356452 9.219551 + 67 (B2)--V 5.157277 10.010348 + 68 (A2)--V 5.513399 6.446628 + 69 (B2)--V 5.518204 6.443538 + 70 (A1)--V 5.522272 6.616729 + 71 (B1)--V 5.528422 6.438698 + 72 (A2)--V 5.535332 6.486178 + 73 (B2)--V 5.603758 6.679081 + 74 (A1)--V 5.605033 7.341948 + 75 (B1)--V 5.649495 6.711085 + 76 (A1)--V 5.703068 7.417907 + 77 (A1)--V 5.799698 8.631608 + 78 (B1)--V 5.842384 7.112228 + 79 (A2)--V 5.860653 7.192483 + 80 (B2)--V 6.003818 8.029062 + 81 (B2)--V 6.154239 8.117901 + 82 (A1)--V 6.227341 10.499087 + 83 (A2)--V 6.709340 9.316743 + 84 (B2)--V 6.747849 9.354850 + 85 (A1)--V 6.765570 9.360145 + 86 (B1)--V 6.788640 9.344791 + 87 (B1)--V 7.122208 9.605556 + 88 (A2)--V 7.127835 9.612504 + 89 (B2)--V 7.166391 9.488543 + 90 (A1)--V 7.232992 9.818709 + 91 (B2)--V 7.388949 10.214638 + 92 (A1)--V 7.407058 10.227586 + 93 (B2)--V 9.333412 28.043422 + 94 (A1)--V 9.870902 28.809412 + Total kinetic energy from orbitals= 5.468504617733D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 05:39:08 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\O2S1\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\S\O,1,1.44255426\O,1,1. + 44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\HF=-547.2 + 856187\MP2=-547.9445532\MP3=-547.9263967\PUHF=-547.2856187\PMP2-0=-547 + .9445532\MP4SDQ=-547.9421909\CCSD=-547.9368243\CCSD(T)=-547.9708525\RM + SD=2.931e-09\PG=C02V [C2(S1),SGV(O2)]\\@ + + + WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, + AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. + BOOK OF COMMON PRAYER + Job cpu time: 0 days 0 hours 3 minutes 40.3 seconds. + File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 05:39:08 2019. diff --git a/G09/Molecules/VTZ/SO2.xyz b/G09/Molecules/VTZ/SO2.xyz new file mode 100644 index 0000000..871d47f --- /dev/null +++ b/G09/Molecules/VTZ/SO2.xyz @@ -0,0 +1,7 @@ +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/G09/Molecules/VTZ/Si2.inp b/G09/Molecules/VTZ/Si2.inp new file mode 100644 index 0000000..7caddf7 --- /dev/null +++ b/G09/Molecules/VTZ/Si2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/G09/Molecules/VTZ/Si2.out b/G09/Molecules/VTZ/Si2.out new file mode 100644 index 0000000..9d2a64f --- /dev/null +++ b/G09/Molecules/VTZ/Si2.out @@ -0,0 +1,3480 @@ + Entering Gaussian System, Link 0=g09 + Input=Si2.inp + Output=Si2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193448.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193449. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 05:39:08 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + Si 1 R + Variables: + R 2.27043 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 28 28 + AtmWgt= 27.9769284 27.9769284 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 14.0000000 14.0000000 + Leave Link 101 at Wed Mar 27 05:39:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 14 0 0.000000 0.000000 2.270428 + --------------------------------------------------------------------- + Stoichiometry Si2(3) + Framework group D*H[C*(Si.Si)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 1.135214 + 2 14 0 0.000000 0.000000 -1.135214 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 7.0086069 7.0086069 + Leave Link 202 at Wed Mar 27 05:39:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 24 primitive shells out of 120 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 2.145243533872 + 0.2549000000D+06 0.6238088535D-04 + 0.3819000000D+05 0.4845466693D-03 + 0.8690000000D+04 0.2539893209D-02 + 0.2462000000D+04 0.1056456546D-01 + 0.8048000000D+03 0.3680078696D-01 + 0.2913000000D+03 0.1072426597D+00 + 0.1136000000D+03 0.2473382989D+00 + 0.4675000000D+02 0.3897534068D+00 + 0.1982000000D+02 0.3006716394D+00 + 0.7708000000D+01 0.5650090631D-01 + 0.1402000000D+01 0.6226991515D-02 + Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 2.145243533872 + 0.2462000000D+04 -0.1752058729D-04 + 0.8048000000D+03 -0.2181197954D-03 + 0.2913000000D+03 -0.1903662287D-02 + 0.1136000000D+03 -0.1154945923D-01 + 0.4675000000D+02 -0.4976382836D-01 + 0.1982000000D+02 -0.9938072155D-01 + 0.7708000000D+01 0.9431175782D-01 + 0.3340000000D+01 0.5435385708D+00 + 0.1402000000D+01 0.4759770115D+00 + Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 2.145243533872 + 0.2462000000D+04 -0.1686141182D-05 + 0.8048000000D+03 0.4746598974D-05 + 0.1136000000D+03 0.2340735485D-03 + 0.4675000000D+02 0.9113181297D-03 + 0.1982000000D+02 0.4034121524D-02 + 0.7708000000D+01 -0.5457607873D-02 + 0.3340000000D+01 -0.7221273589D-01 + 0.1402000000D+01 -0.3182587179D+00 + 0.2070000000D+00 0.1142213504D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.145243533872 + 0.4387000000D+00 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.145243533872 + 0.7944000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.145243533872 + 0.4815000000D+03 0.2085549471D-02 + 0.1139000000D+03 0.1667619837D-01 + 0.3623000000D+02 0.7753893526D-01 + 0.1334000000D+02 0.2313987378D+00 + 0.5252000000D+01 0.4239367733D+00 + 0.2120000000D+01 0.4277947460D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.145243533872 + 0.1139000000D+03 -0.2184944274D-03 + 0.3623000000D+02 -0.4051387665D-03 + 0.1334000000D+02 -0.7285939736D-02 + 0.5252000000D+01 -0.5757615037D-02 + 0.2120000000D+01 -0.5337060557D-01 + 0.2528000000D+00 0.1015139649D+01 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.145243533872 + 0.8561000000D+00 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.145243533872 + 0.7889000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.145243533872 + 0.1590000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.145243533872 + 0.4810000000D+00 0.1000000000D+01 + Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 2.145243533872 + 0.3360000000D+00 0.1000000000D+01 + Atom Si2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -2.145243533872 + 0.2549000000D+06 0.6238088535D-04 + 0.3819000000D+05 0.4845466693D-03 + 0.8690000000D+04 0.2539893209D-02 + 0.2462000000D+04 0.1056456546D-01 + 0.8048000000D+03 0.3680078696D-01 + 0.2913000000D+03 0.1072426597D+00 + 0.1136000000D+03 0.2473382989D+00 + 0.4675000000D+02 0.3897534068D+00 + 0.1982000000D+02 0.3006716394D+00 + 0.7708000000D+01 0.5650090631D-01 + 0.1402000000D+01 0.6226991515D-02 + Atom Si2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -2.145243533872 + 0.2462000000D+04 -0.1752058729D-04 + 0.8048000000D+03 -0.2181197954D-03 + 0.2913000000D+03 -0.1903662287D-02 + 0.1136000000D+03 -0.1154945923D-01 + 0.4675000000D+02 -0.4976382836D-01 + 0.1982000000D+02 -0.9938072155D-01 + 0.7708000000D+01 0.9431175782D-01 + 0.3340000000D+01 0.5435385708D+00 + 0.1402000000D+01 0.4759770115D+00 + Atom Si2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -2.145243533872 + 0.2462000000D+04 -0.1686141182D-05 + 0.8048000000D+03 0.4746598974D-05 + 0.1136000000D+03 0.2340735485D-03 + 0.4675000000D+02 0.9113181297D-03 + 0.1982000000D+02 0.4034121524D-02 + 0.7708000000D+01 -0.5457607873D-02 + 0.3340000000D+01 -0.7221273589D-01 + 0.1402000000D+01 -0.3182587179D+00 + 0.2070000000D+00 0.1142213504D+01 + Atom Si2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.145243533872 + 0.4387000000D+00 0.1000000000D+01 + Atom Si2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -2.145243533872 + 0.7944000000D-01 0.1000000000D+01 + Atom Si2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -2.145243533872 + 0.4815000000D+03 0.2085549471D-02 + 0.1139000000D+03 0.1667619837D-01 + 0.3623000000D+02 0.7753893526D-01 + 0.1334000000D+02 0.2313987378D+00 + 0.5252000000D+01 0.4239367733D+00 + 0.2120000000D+01 0.4277947460D+00 + Atom Si2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -2.145243533872 + 0.1139000000D+03 -0.2184944274D-03 + 0.3623000000D+02 -0.4051387665D-03 + 0.1334000000D+02 -0.7285939736D-02 + 0.5252000000D+01 -0.5757615037D-02 + 0.2120000000D+01 -0.5337060557D-01 + 0.2528000000D+00 0.1015139649D+01 + Atom Si2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -2.145243533872 + 0.8561000000D+00 0.1000000000D+01 + Atom Si2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -2.145243533872 + 0.7889000000D-01 0.1000000000D+01 + Atom Si2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -2.145243533872 + 0.1590000000D+00 0.1000000000D+01 + Atom Si2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -2.145243533872 + 0.4810000000D+00 0.1000000000D+01 + Atom Si2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -2.145243533872 + 0.3360000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 9 symmetry adapted cartesian basis functions of B2G symmetry. + There are 9 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 18 symmetry adapted cartesian basis functions of B1U symmetry. + There are 9 symmetry adapted cartesian basis functions of B2U symmetry. + There are 9 symmetry adapted cartesian basis functions of B3U symmetry. + There are 15 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 15 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 68 basis functions, 190 primitive gaussians, 78 cartesian basis functions + 15 alpha electrons 13 beta electrons + nuclear repulsion energy 45.6824591020 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 05:39:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 68 RedAO= T EigKep= 3.52D-03 NBF= 15 3 8 8 3 15 8 8 + NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8 + Leave Link 302 at Wed Mar 27 05:39:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 05:39:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -577.090075152338 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) + (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) + (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) + (DLTG) (DLTG) (DLTG) (DLTG) (PHIU) (PHIU) (DLTU) + (DLTU) (PIG) (PIG) (PHIG) (PHIG) (SGU) (PIU) (PIU) + (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU) + (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Wed Mar 27 05:39:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4808531. + IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873 + LenX= 32790873 LenY= 32784348 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -577.736660001878 + DIIS: error= 6.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -577.736660001878 IErMin= 1 ErrMin= 6.33D-02 + ErrMax= 6.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 1.30D-01 + IDIUse=3 WtCom= 3.67D-01 WtEn= 6.33D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.146 Goal= None Shift= 0.000 + GapD= 0.146 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.36D-03 MaxDP=6.21D-02 OVMax= 5.87D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -577.754174551863 Delta-E= -0.017514549985 Rises=F Damp=T + DIIS: error= 3.08D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -577.754174551863 IErMin= 2 ErrMin= 3.08D-02 + ErrMax= 3.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-02 BMatP= 1.30D-01 + IDIUse=3 WtCom= 6.92D-01 WtEn= 3.08D-01 + Coeff-Com: -0.932D+00 0.193D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.645D+00 0.164D+01 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=1.83D-03 MaxDP=2.84D-02 DE=-1.75D-02 OVMax= 1.64D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -577.773190570566 Delta-E= -0.019016018702 Rises=F Damp=F + DIIS: error= 3.23D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -577.773190570566 IErMin= 3 ErrMin= 3.23D-03 + ErrMax= 3.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 3.09D-02 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02 + Coeff-Com: -0.160D+00 0.311D+00 0.849D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.155D+00 0.301D+00 0.853D+00 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=3.03D-04 MaxDP=5.13D-03 DE=-1.90D-02 OVMax= 1.64D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -577.773667638156 Delta-E= -0.000477067591 Rises=F Damp=F + DIIS: error= 7.86D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -577.773667638156 IErMin= 4 ErrMin= 7.86D-04 + ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.51D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 + Coeff-Com: -0.439D-01 0.812D-01-0.194D+00 0.116D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.436D-01 0.805D-01-0.193D+00 0.116D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.29D-04 MaxDP=2.31D-03 DE=-4.77D-04 OVMax= 3.83D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -577.773718937749 Delta-E= -0.000051299593 Rises=F Damp=F + DIIS: error= 3.23D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -577.773718937749 IErMin= 5 ErrMin= 3.23D-04 + ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 2.09D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 + Coeff-Com: 0.651D-02-0.989D-02-0.635D-01-0.190D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.649D-02-0.986D-02-0.633D-01-0.189D+00 0.126D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=5.40D-05 MaxDP=9.20D-04 DE=-5.13D-05 OVMax= 2.13D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -577.773724969100 Delta-E= -0.000006031351 Rises=F Damp=F + DIIS: error= 2.50D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -577.773724969100 IErMin= 6 ErrMin= 2.50D-05 + ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.141D-02-0.303D-02 0.145D-01-0.461D-02-0.140D+00 0.113D+01 + Coeff: 0.141D-02-0.303D-02 0.145D-01-0.461D-02-0.140D+00 0.113D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=6.25D-06 MaxDP=9.77D-05 DE=-6.03D-06 OVMax= 2.10D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -577.773725032749 Delta-E= -0.000000063649 Rises=F Damp=F + DIIS: error= 8.17D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -577.773725032749 IErMin= 7 ErrMin= 8.17D-06 + ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 2.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.902D-04-0.373D-03 0.565D-02 0.768D-02-0.690D-01 0.138D+00 + Coeff-Com: 0.917D+00 + Coeff: 0.902D-04-0.373D-03 0.565D-02 0.768D-02-0.690D-01 0.138D+00 + Coeff: 0.917D+00 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.49D-06 MaxDP=1.97D-05 DE=-6.36D-08 OVMax= 4.04D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -577.773725037117 Delta-E= -0.000000004368 Rises=F Damp=F + DIIS: error= 1.86D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -577.773725037117 IErMin= 8 ErrMin= 1.86D-06 + ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-11 BMatP= 2.37D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.103D-04 0.129D-04-0.123D-02-0.706D-03 0.155D-01-0.768D-01 + Coeff-Com: -0.113D+00 0.118D+01 + Coeff: 0.103D-04 0.129D-04-0.123D-02-0.706D-03 0.155D-01-0.768D-01 + Coeff: -0.113D+00 0.118D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=5.11D-07 MaxDP=7.17D-06 DE=-4.37D-09 OVMax= 1.67D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -577.773725037461 Delta-E= -0.000000000345 Rises=F Damp=F + DIIS: error= 3.35D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -577.773725037461 IErMin= 9 ErrMin= 3.35D-07 + ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 8.48D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-04 0.287D-04 0.212D-03 0.438D-04-0.300D-02 0.178D-01 + Coeff-Com: 0.685D-02-0.362D+00 0.134D+01 + Coeff: -0.169D-04 0.287D-04 0.212D-03 0.438D-04-0.300D-02 0.178D-01 + Coeff: 0.685D-02-0.362D+00 0.134D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.05D-07 MaxDP=1.82D-06 DE=-3.45D-10 OVMax= 3.58D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -577.773725037473 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 6.11D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -577.773725037473 IErMin=10 ErrMin= 6.11D-08 + ErrMax= 6.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-14 BMatP= 2.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.491D-06 0.753D-07-0.601D-04 0.252D-04 0.570D-03-0.381D-02 + Coeff-Com: -0.157D-04 0.910D-01-0.401D+00 0.131D+01 + Coeff: 0.491D-06 0.753D-07-0.601D-04 0.252D-04 0.570D-03-0.381D-02 + Coeff: -0.157D-04 0.910D-01-0.401D+00 0.131D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=8.43D-09 MaxDP=1.16D-07 DE=-1.19D-11 OVMax= 4.10D-07 + + SCF Done: E(ROHF) = -577.773725037 A.U. after 10 cycles + NFock= 10 Conv=0.84D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 5.777230849683D+02 PE=-1.470342465317D+03 EE= 2.691631962095D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 05:39:10 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.62D-04 + Largest core mixing into a valence orbital is 1.30D-04 + Largest valence mixing into a core orbital is 3.76D-04 + Largest core mixing into a valence orbital is 1.45D-04 + Range of M.O.s used for correlation: 11 68 + NBasis= 68 NAE= 15 NBE= 13 NFC= 10 NFV= 0 + NROrb= 58 NOA= 5 NOB= 3 NVA= 53 NVB= 55 + Singles contribution to E2= -0.2000385483D-02 + Leave Link 801 at Wed Mar 27 05:39:11 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33215706 + LASXX= 58091 LTotXX= 58091 LenRXX= 120489 + LTotAB= 62398 MaxLAS= 502860 LenRXY= 0 + NonZer= 178580 LenScr= 720896 LnRSAI= 502860 + LnScr1= 1441792 LExtra= 0 Total= 2786037 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33215706 + LASXX= 36242 LTotXX= 36242 LenRXX= 68626 + LTotAB= 32384 MaxLAS= 301716 LenRXY= 0 + NonZer= 104868 LenScr= 720896 LnRSAI= 301716 + LnScr1= 786432 LExtra= 0 Total= 1877670 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2536207142D-01 E2= -0.3150644294D-01 + alpha-beta T2 = 0.7979853350D-01 E2= -0.1242808276D+00 + beta-beta T2 = 0.3174862999D-02 E2= -0.5012676443D-02 + ANorm= 0.1053824840D+01 + E2 = -0.1628003325D+00 EUMP2 = -0.57793652536993D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.57777372504D+03 E(PMP2)= -0.57793652537D+03 + Leave Link 804 at Wed Mar 27 05:39:12 2019, MaxMem= 33554432 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4702969. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.35003401D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.8483870D-02 conv= 1.00D-05. + RLE energy= -0.1558698761 + E3= -0.27796475D-01 EROMP3= -0.57796432185D+03 + E4(SDQ)= -0.24936894D-02 ROMP4(SDQ)= -0.57796681553D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15555725 E(Corr)= -577.92928228 + NORM(A)= 0.10486271D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.4699439D-01 conv= 1.00D-05. + RLE energy= -0.1639773622 + DE(Corr)= -0.18261960 E(CORR)= -577.95634464 Delta=-2.71D-02 + NORM(A)= 0.10544461D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.7504314D-01 conv= 1.00D-05. + RLE energy= -0.1758843679 + DE(Corr)= -0.18467374 E(CORR)= -577.95839877 Delta=-2.05D-03 + NORM(A)= 0.10649706D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.6297501D-01 conv= 1.00D-05. + RLE energy= -0.1936770952 + DE(Corr)= -0.18797764 E(CORR)= -577.96170267 Delta=-3.30D-03 + NORM(A)= 0.10845542D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.3250185D-02 conv= 1.00D-05. + RLE energy= -0.1935731591 + DE(Corr)= -0.19295521 E(CORR)= -577.96668025 Delta=-4.98D-03 + NORM(A)= 0.10846026D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 8.6979623D-03 conv= 1.00D-05. + RLE energy= -0.1926849693 + DE(Corr)= -0.19293087 E(CORR)= -577.96665591 Delta= 2.43D-05 + NORM(A)= 0.10836045D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 9.9761543D-04 conv= 1.00D-05. + RLE energy= -0.1927234734 + DE(Corr)= -0.19270626 E(CORR)= -577.96643129 Delta= 2.25D-04 + NORM(A)= 0.10836748D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.8512766D-04 conv= 1.00D-05. + RLE energy= -0.1927180942 + DE(Corr)= -0.19272001 E(CORR)= -577.96644504 Delta=-1.38D-05 + NORM(A)= 0.10836657D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.2329322D-04 conv= 1.00D-05. + RLE energy= -0.1927169298 + DE(Corr)= -0.19271688 E(CORR)= -577.96644192 Delta= 3.12D-06 + NORM(A)= 0.10836651D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 5.0146657D-05 conv= 1.00D-05. + RLE energy= -0.1927168988 + DE(Corr)= -0.19271702 E(CORR)= -577.96644206 Delta=-1.37D-07 + NORM(A)= 0.10836645D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.8003471D-05 conv= 1.00D-05. + RLE energy= -0.1927169924 + DE(Corr)= -0.19271687 E(CORR)= -577.96644191 Delta= 1.50D-07 + NORM(A)= 0.10836648D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 5.2447502D-06 conv= 1.00D-05. + RLE energy= -0.1927169773 + DE(Corr)= -0.19271697 E(CORR)= -577.96644201 Delta=-1.00D-07 + NORM(A)= 0.10836649D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.6521708D-06 conv= 1.00D-05. + RLE energy= -0.1927169730 + DE(Corr)= -0.19271697 E(CORR)= -577.96644201 Delta=-2.94D-09 + NORM(A)= 0.10836649D+01 + CI/CC converged in 13 iterations to DelEn=-2.94D-09 Conv= 1.00D-07 ErrA1= 1.65D-06 Conv= 1.00D-05 + Largest amplitude= 8.81D-02 + Time for triples= 52.80 seconds. + T4(CCSD)= -0.11643148D-01 + T5(CCSD)= 0.90875256D-04 + CCSD(T)= -0.57797799428D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 05:44:16 2019, MaxMem= 33554432 cpu: 59.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) + (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) + (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) + (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) + (DLTU) (PHIG) (PHIG) (PIG) (PIG) (SGU) (PIU) (PIU) + (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU) + (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -68.80594 -68.80594 -6.15141 -6.15114 -4.25543 + Alpha occ. eigenvalues -- -4.25543 -4.25532 -4.25532 -4.25046 -4.24948 + Alpha occ. eigenvalues -- -0.72285 -0.49355 -0.30977 -0.30977 -0.30643 + Alpha virt. eigenvalues -- 0.01814 0.01814 0.14104 0.22426 0.27377 + 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+ 65 12F+2 0.00000 0.00000 0.00000 0.00000 + 66 12F-2 0.00000 0.00000 0.00000 0.00000 + 67 12F+3 0.00000 0.00000 0.00000 0.00000 + 68 12F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Si 13.499456 0.500544 + 2 Si 0.500544 13.499456 + Atomic-Atomic Spin Densities. + 1 2 + 1 Si 0.711539 0.288461 + 2 Si 0.288461 0.711539 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.000000 1.000000 + 2 Si 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 1.000000 + 2 Si 0.000000 1.000000 + Electronic spatial extent (au): = 192.6127 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.4378 YY= -26.4378 ZZ= -32.8767 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.1463 YY= 2.1463 ZZ= -4.2926 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -51.1332 YYYY= -51.1332 ZZZZ= -325.8373 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -17.0444 XXZZ= -53.9830 YYZZ= -53.9830 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.568245910203D+01 E-N=-1.470342464275D+03 KE= 5.777230849683D+02 + Symmetry AG KE= 2.403500179721D+02 + Symmetry B1G KE= 5.434338511974D-35 + Symmetry B2G KE= 2.436930937486D+01 + Symmetry B3G KE= 2.436930937486D+01 + Symmetry AU KE= 3.678222551240D-34 + Symmetry B1U KE= 2.383270904711D+02 + Symmetry B2U KE= 2.515367888767D+01 + Symmetry B3U KE= 2.515367888767D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -68.805944 92.243767 + 2 (SGU)--O -68.805941 92.243644 + 3 (SGG)--O -6.151412 13.255857 + 4 (SGU)--O -6.151144 13.259615 + 5 (SGG)--O -4.255431 12.218165 + 6 (PIU)--O -4.255431 12.183315 + 7 (PIU)--O -4.255316 12.183315 + 8 (SGU)--O -4.255316 12.236688 + 9 (PIG)--O -4.250462 12.184655 + 10 (PIG)--O -4.249484 12.184655 + 11 (SGG)--O -0.722851 1.315774 + 12 (SGU)--O -0.493552 1.423599 + 13 (SGG)--O -0.309766 1.141445 + 14 (PIU)--O -0.309766 0.787049 + 15 (PIU)--O -0.306434 0.787049 + 16 (PIG)--V 0.018142 0.787551 + 17 (PIG)--V 0.018142 0.787551 + 18 (SGU)--V 0.141041 0.719083 + 19 (SGG)--V 0.224265 0.682896 + 20 (PIU)--V 0.273767 0.578514 + 21 (PIU)--V 0.273767 0.578514 + 22 (DLTG)--V 0.279950 0.533073 + 23 (DLTG)--V 0.279950 0.533073 + 24 (SGG)--V 0.323974 1.022850 + 25 (SGU)--V 0.341431 1.098981 + 26 (PIU)--V 0.396354 1.174855 + 27 (PIU)--V 0.396354 1.174855 + 28 (PIG)--V 0.410360 1.323349 + 29 (PIG)--V 0.410360 1.323349 + 30 (DLTU)--V 0.410560 0.650938 + 31 (DLTU)--V 0.410560 0.650938 + 32 (SGU)--V 0.462445 1.436344 + 33 (PIG)--V 0.590378 0.844252 + 34 (PIG)--V 0.590378 0.844252 + 35 (SGG)--V 0.630209 1.120579 + 36 (SGU)--V 0.852076 1.885094 + 37 (PIU)--V 1.054037 1.607104 + 38 (PIU)--V 1.054037 1.607104 + 39 (SGG)--V 1.063506 1.677328 + 40 (DLTG)--V 1.081933 1.409330 + 41 (DLTG)--V 1.081933 1.409330 + 42 (PHIU)--V 1.141953 1.466888 + 43 (PHIU)--V 1.141953 1.466888 + 44 (DLTG)--V 1.167518 1.968709 + 45 (DLTG)--V 1.167518 1.968709 + 46 (DLTU)--V 1.200982 1.993134 + 47 (DLTU)--V 1.200982 1.993134 + 48 (PHIG)--V 1.233442 1.561401 + 49 (PHIG)--V 1.233442 1.561401 + 50 (PIG)--V 1.295127 2.088006 + 51 (PIG)--V 1.295127 2.088006 + 52 (SGU)--V 1.354440 2.006303 + 53 (PIU)--V 1.386232 1.967621 + 54 (PIU)--V 1.386232 1.967621 + 55 (DLTU)--V 1.445797 1.789139 + 56 (DLTU)--V 1.445797 1.789139 + 57 (SGU)--V 1.605793 3.099212 + 58 (SGG)--V 1.672266 2.583055 + 59 (PIG)--V 1.692320 2.500546 + 60 (PIG)--V 1.692320 2.500546 + 61 (SGG)--V 2.283512 7.487010 + 62 (PIU)--V 2.434140 8.786666 + 63 (PIU)--V 2.434140 8.786666 + 64 (SGU)--V 2.549925 8.092743 + 65 (SGG)--V 2.612795 8.762321 + 66 (PIG)--V 2.613041 8.581566 + 67 (PIG)--V 2.613041 8.581566 + 68 (SGU)--V 3.691895 9.760640 + Total kinetic energy from orbitals= 5.792971836390D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 Si(29) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.321205 0.321205 -0.642410 + 2 Atom 0.321205 0.321205 -0.642410 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6424 68.150 24.317 22.732 0.0000 0.0000 1.0000 + 1 Si(29) Bbb 0.3212 -34.075 -12.159 -11.366 1.0000 0.0000 0.0000 + Bcc 0.3212 -34.075 -12.159 -11.366 0.0000 1.0000 0.0000 + + Baa -0.6424 68.150 24.317 22.732 0.0000 0.0000 1.0000 + 2 Si(29) Bbb 0.3212 -34.075 -12.159 -11.366 1.0000 0.0000 0.0000 + Bcc 0.3212 -34.075 -12.159 -11.366 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 05:44:16 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Si2(3)\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\Si\Si,1,2.27042797\\V + ersion=ES64L-G09RevD.01\State=3-SGG\HF=-577.773725\MP2=-577.9365254\MP + 3=-577.9643218\PUHF=-577.773725\PMP2-0=-577.9365254\MP4SDQ=-577.966815 + 5\CCSD=-577.966442\CCSD(T)=-577.9779943\RMSD=8.425e-09\PG=D*H [C*(Si1. + Si1)]\\@ + + + ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. + + -- AGNES ALLEN'S LAW FROM + PAUL DICKSON'S "THE OFFICIAL RULES" + Job cpu time: 0 days 0 hours 1 minutes 2.7 seconds. + File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 05:44:16 2019. diff --git a/G09/Molecules/VTZ/Si2.xyz b/G09/Molecules/VTZ/Si2.xyz new file mode 100644 index 0000000..dda436d --- /dev/null +++ b/G09/Molecules/VTZ/Si2.xyz @@ -0,0 +1,5 @@ +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/G09/Molecules/VTZ/Si2H6.inp b/G09/Molecules/VTZ/Si2H6.inp new file mode 100644 index 0000000..cd2021f --- /dev/null +++ b/G09/Molecules/VTZ/Si2H6.inp @@ -0,0 +1,17 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/G09/Molecules/VTZ/Si2H6.out b/G09/Molecules/VTZ/Si2H6.out new file mode 100644 index 0000000..593655c --- /dev/null +++ b/G09/Molecules/VTZ/Si2H6.out @@ -0,0 +1,13387 @@ + Entering Gaussian System, Link 0=g09 + Input=Si2H6.inp + Output=Si2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193468.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193469. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 05:44:17 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + Si 1 R + H 1 SIH 2 SICC + H 1 SIH 2 SICC 3 120. 0 + H 1 SIH 2 SICC 3 -120. 0 + H 2 SIH 1 SICC 3 180. 0 + H 2 SIH 1 SICC 6 120. 0 + H 2 SIH 1 SICC 6 -120. 0 + Variables: + SICC 110.49912 + SIH 1.48549 + R 2.35422 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 28 28 1 1 1 1 1 1 + AtmWgt= 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 14 0 0.000000 0.000000 2.354217 + 3 1 0 1.391424 0.000000 -0.520208 + 4 1 0 -0.695712 -1.205009 -0.520208 + 5 1 0 -0.695712 1.205009 -0.520208 + 6 1 0 -1.391424 0.000000 2.874425 + 7 1 0 0.695712 -1.205009 2.874425 + 8 1 0 0.695712 1.205009 2.874425 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Si 0.000000 + 2 Si 2.354217 0.000000 + 3 H 1.485489 3.193491 0.000000 + 4 H 1.485489 3.193491 2.410017 0.000000 + 5 H 1.485489 3.193491 2.410017 2.410017 0.000000 + 6 H 3.193491 1.485489 4.389508 3.668732 3.668732 + 7 H 3.193491 1.485489 3.668732 3.668732 4.389508 + 8 H 3.193491 1.485489 3.668732 4.389508 3.668732 + 6 7 8 + 6 H 0.000000 + 7 H 2.410017 0.000000 + 8 H 2.410017 2.410017 0.000000 + Stoichiometry H6Si2 + Framework group D3D[C3(Si.Si),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 1.177109 + 2 14 0 0.000000 0.000000 -1.177109 + 3 1 0 0.000000 1.391424 1.697317 + 4 1 0 -1.205009 -0.695712 1.697317 + 5 1 0 1.205009 -0.695712 1.697317 + 6 1 0 0.000000 -1.391424 -1.697317 + 7 1 0 -1.205009 0.695712 -1.697317 + 8 1 0 1.205009 0.695712 -1.697317 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.1679761 5.0135307 5.0135307 + Leave Link 202 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 24 primitive shells out of 168 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432 + 0.2549000000D+06 0.6238088535D-04 + 0.3819000000D+05 0.4845466693D-03 + 0.8690000000D+04 0.2539893209D-02 + 0.2462000000D+04 0.1056456546D-01 + 0.8048000000D+03 0.3680078696D-01 + 0.2913000000D+03 0.1072426597D+00 + 0.1136000000D+03 0.2473382989D+00 + 0.4675000000D+02 0.3897534068D+00 + 0.1982000000D+02 0.3006716394D+00 + 0.7708000000D+01 0.5650090631D-01 + 0.1402000000D+01 0.6226991515D-02 + Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432 + 0.2462000000D+04 -0.1752058729D-04 + 0.8048000000D+03 -0.2181197954D-03 + 0.2913000000D+03 -0.1903662287D-02 + 0.1136000000D+03 -0.1154945923D-01 + 0.4675000000D+02 -0.4976382836D-01 + 0.1982000000D+02 -0.9938072155D-01 + 0.7708000000D+01 0.9431175782D-01 + 0.3340000000D+01 0.5435385708D+00 + 0.1402000000D+01 0.4759770115D+00 + Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432 + 0.2462000000D+04 -0.1686141182D-05 + 0.8048000000D+03 0.4746598974D-05 + 0.1136000000D+03 0.2340735485D-03 + 0.4675000000D+02 0.9113181297D-03 + 0.1982000000D+02 0.4034121524D-02 + 0.7708000000D+01 -0.5457607873D-02 + 0.3340000000D+01 -0.7221273589D-01 + 0.1402000000D+01 -0.3182587179D+00 + 0.2070000000D+00 0.1142213504D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432 + 0.4387000000D+00 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.224413109432 + 0.7944000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.224413109432 + 0.4815000000D+03 0.2085549471D-02 + 0.1139000000D+03 0.1667619837D-01 + 0.3623000000D+02 0.7753893526D-01 + 0.1334000000D+02 0.2313987378D+00 + 0.5252000000D+01 0.4239367733D+00 + 0.2120000000D+01 0.4277947460D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.224413109432 + 0.1139000000D+03 -0.2184944274D-03 + 0.3623000000D+02 -0.4051387665D-03 + 0.1334000000D+02 -0.7285939736D-02 + 0.5252000000D+01 -0.5757615037D-02 + 0.2120000000D+01 -0.5337060557D-01 + 0.2528000000D+00 0.1015139649D+01 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.224413109432 + 0.8561000000D+00 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.224413109432 + 0.7889000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.224413109432 + 0.1590000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.224413109432 + 0.4810000000D+00 0.1000000000D+01 + Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 2.224413109432 + 0.3360000000D+00 0.1000000000D+01 + Atom Si2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -2.224413109432 + 0.2549000000D+06 0.6238088535D-04 + 0.3819000000D+05 0.4845466693D-03 + 0.8690000000D+04 0.2539893209D-02 + 0.2462000000D+04 0.1056456546D-01 + 0.8048000000D+03 0.3680078696D-01 + 0.2913000000D+03 0.1072426597D+00 + 0.1136000000D+03 0.2473382989D+00 + 0.4675000000D+02 0.3897534068D+00 + 0.1982000000D+02 0.3006716394D+00 + 0.7708000000D+01 0.5650090631D-01 + 0.1402000000D+01 0.6226991515D-02 + Atom Si2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -2.224413109432 + 0.2462000000D+04 -0.1752058729D-04 + 0.8048000000D+03 -0.2181197954D-03 + 0.2913000000D+03 -0.1903662287D-02 + 0.1136000000D+03 -0.1154945923D-01 + 0.4675000000D+02 -0.4976382836D-01 + 0.1982000000D+02 -0.9938072155D-01 + 0.7708000000D+01 0.9431175782D-01 + 0.3340000000D+01 0.5435385708D+00 + 0.1402000000D+01 0.4759770115D+00 + Atom Si2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -2.224413109432 + 0.2462000000D+04 -0.1686141182D-05 + 0.8048000000D+03 0.4746598974D-05 + 0.1136000000D+03 0.2340735485D-03 + 0.4675000000D+02 0.9113181297D-03 + 0.1982000000D+02 0.4034121524D-02 + 0.7708000000D+01 -0.5457607873D-02 + 0.3340000000D+01 -0.7221273589D-01 + 0.1402000000D+01 -0.3182587179D+00 + 0.2070000000D+00 0.1142213504D+01 + Atom Si2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.224413109432 + 0.4387000000D+00 0.1000000000D+01 + Atom Si2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -2.224413109432 + 0.7944000000D-01 0.1000000000D+01 + Atom Si2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -2.224413109432 + 0.4815000000D+03 0.2085549471D-02 + 0.1139000000D+03 0.1667619837D-01 + 0.3623000000D+02 0.7753893526D-01 + 0.1334000000D+02 0.2313987378D+00 + 0.5252000000D+01 0.4239367733D+00 + 0.2120000000D+01 0.4277947460D+00 + Atom Si2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -2.224413109432 + 0.1139000000D+03 -0.2184944274D-03 + 0.3623000000D+02 -0.4051387665D-03 + 0.1334000000D+02 -0.7285939736D-02 + 0.5252000000D+01 -0.5757615037D-02 + 0.2120000000D+01 -0.5337060557D-01 + 0.2528000000D+00 0.1015139649D+01 + Atom Si2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -2.224413109432 + 0.8561000000D+00 0.1000000000D+01 + Atom Si2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -2.224413109432 + 0.7889000000D-01 0.1000000000D+01 + Atom Si2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -2.224413109432 + 0.1590000000D+00 0.1000000000D+01 + Atom Si2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -2.224413109432 + 0.4810000000D+00 0.1000000000D+01 + Atom Si2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -2.224413109432 + 0.3360000000D+00 0.1000000000D+01 + Atom H3 Shell 25 S 3 bf 69 - 69 0.000000000000 2.629410702247 3.207463557531 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 26 S 1 bf 70 - 70 0.000000000000 2.629410702247 3.207463557531 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 27 S 1 bf 71 - 71 0.000000000000 2.629410702247 3.207463557531 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 28 P 1 bf 72 - 74 0.000000000000 2.629410702247 3.207463557531 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 29 P 1 bf 75 - 77 0.000000000000 2.629410702247 3.207463557531 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 30 D 1 bf 78 - 82 0.000000000000 2.629410702247 3.207463557531 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 31 S 3 bf 83 - 83 -2.277136465129 -1.314705351124 3.207463557531 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 32 S 1 bf 84 - 84 -2.277136465129 -1.314705351124 3.207463557531 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 33 S 1 bf 85 - 85 -2.277136465129 -1.314705351124 3.207463557531 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 34 P 1 bf 86 - 88 -2.277136465129 -1.314705351124 3.207463557531 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 35 P 1 bf 89 - 91 -2.277136465129 -1.314705351124 3.207463557531 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 36 D 1 bf 92 - 96 -2.277136465129 -1.314705351124 3.207463557531 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 37 S 3 bf 97 - 97 2.277136465129 -1.314705351124 3.207463557531 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 38 S 1 bf 98 - 98 2.277136465129 -1.314705351124 3.207463557531 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 39 S 1 bf 99 - 99 2.277136465129 -1.314705351124 3.207463557531 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 40 P 1 bf 100 - 102 2.277136465129 -1.314705351124 3.207463557531 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 41 P 1 bf 103 - 105 2.277136465129 -1.314705351124 3.207463557531 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 42 D 1 bf 106 - 110 2.277136465129 -1.314705351124 3.207463557531 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 43 S 3 bf 111 - 111 0.000000000000 -2.629410702247 -3.207463557531 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 44 S 1 bf 112 - 112 0.000000000000 -2.629410702247 -3.207463557531 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 45 S 1 bf 113 - 113 0.000000000000 -2.629410702247 -3.207463557531 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 46 P 1 bf 114 - 116 0.000000000000 -2.629410702247 -3.207463557531 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 47 P 1 bf 117 - 119 0.000000000000 -2.629410702247 -3.207463557531 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 48 D 1 bf 120 - 124 0.000000000000 -2.629410702247 -3.207463557531 + 0.1057000000D+01 0.1000000000D+01 + Atom H7 Shell 49 S 3 bf 125 - 125 -2.277136465129 1.314705351124 -3.207463557531 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H7 Shell 50 S 1 bf 126 - 126 -2.277136465129 1.314705351124 -3.207463557531 + 0.3258000000D+00 0.1000000000D+01 + Atom H7 Shell 51 S 1 bf 127 - 127 -2.277136465129 1.314705351124 -3.207463557531 + 0.1027000000D+00 0.1000000000D+01 + Atom H7 Shell 52 P 1 bf 128 - 130 -2.277136465129 1.314705351124 -3.207463557531 + 0.1407000000D+01 0.1000000000D+01 + Atom H7 Shell 53 P 1 bf 131 - 133 -2.277136465129 1.314705351124 -3.207463557531 + 0.3880000000D+00 0.1000000000D+01 + Atom H7 Shell 54 D 1 bf 134 - 138 -2.277136465129 1.314705351124 -3.207463557531 + 0.1057000000D+01 0.1000000000D+01 + Atom H8 Shell 55 S 3 bf 139 - 139 2.277136465129 1.314705351124 -3.207463557531 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H8 Shell 56 S 1 bf 140 - 140 2.277136465129 1.314705351124 -3.207463557531 + 0.3258000000D+00 0.1000000000D+01 + Atom H8 Shell 57 S 1 bf 141 - 141 2.277136465129 1.314705351124 -3.207463557531 + 0.1027000000D+00 0.1000000000D+01 + Atom H8 Shell 58 P 1 bf 142 - 144 2.277136465129 1.314705351124 -3.207463557531 + 0.1407000000D+01 0.1000000000D+01 + Atom H8 Shell 59 P 1 bf 145 - 147 2.277136465129 1.314705351124 -3.207463557531 + 0.3880000000D+00 0.1000000000D+01 + Atom H8 Shell 60 D 1 bf 148 - 152 2.277136465129 1.314705351124 -3.207463557531 + 0.1057000000D+01 0.1000000000D+01 + There are 53 symmetry adapted cartesian basis functions of AG symmetry. + There are 31 symmetry adapted cartesian basis functions of BG symmetry. + There are 31 symmetry adapted cartesian basis functions of AU symmetry. + There are 53 symmetry adapted cartesian basis functions of BU symmetry. + There are 47 symmetry adapted basis functions of AG symmetry. + There are 29 symmetry adapted basis functions of BG symmetry. + There are 29 symmetry adapted basis functions of AU symmetry. + There are 47 symmetry adapted basis functions of BU symmetry. + 152 basis functions, 292 primitive gaussians, 168 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 90.4437310430 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 152 RedAO= T EigKep= 2.07D-03 NBF= 47 29 29 47 + NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 29 47 + Leave Link 302 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -580.896344760388 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A2U) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) + (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) + Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) + (EU) (EU) (EG) (EG) (A1G) (A2U) (A2U) (EG) (EG) + (A1G) (A1U) (A2U) (A2G) (EU) (EU) (EU) (EU) (EG) + (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) + (A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G) + (A2U) (EG) (EG) (A1U) (EU) (EU) (A1G) (A2U) (A2G) + (EG) (EG) (EU) (EU) (A2U) (EU) (EU) (A1G) (EG) + (EG) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) + (EG) (EU) (EU) (A2U) (A1U) (A2G) (EU) (EU) (EG) + (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (A1G) (EG) + (EG) (A2U) (A1G) (EU) (EU) (A1U) (EU) (EU) (A2U) + (A2G) (EG) (EG) (EU) (EU) (A1U) (EG) (EG) (EG) + (EG) (A1G) (A2G) (A2U) (A2U) (EU) (EU) (A1G) (EG) + (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Wed Mar 27 05:44:18 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + IVT= 106594 IEndB= 106594 NGot= 33554432 MDV= 33492871 + LenX= 33492871 LenY= 33464206 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + E= -581.311867268088 + DIIS: error= 4.08D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -581.311867268088 IErMin= 1 ErrMin= 4.08D-02 + ErrMax= 4.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01 + IDIUse=3 WtCom= 5.92D-01 WtEn= 4.08D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.534 Goal= None Shift= 0.000 + GapD= 0.534 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.95D-03 MaxDP=8.15D-02 OVMax= 4.69D-02 + + Cycle 2 Pass 0 IDiag 1: + RMSU= 1.94D-03 CP: 1.01D+00 + E= -581.369134840921 Delta-E= -0.057267572833 Rises=F Damp=F + DIIS: error= 3.17D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -581.369134840921 IErMin= 2 ErrMin= 3.17D-03 + ErrMax= 3.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-03 BMatP= 1.66D-01 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 + Coeff-Com: 0.210D-02 0.998D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.204D-02 0.998D+00 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=3.07D-04 MaxDP=5.94D-03 DE=-5.73D-02 OVMax= 1.48D-02 + + Cycle 3 Pass 0 IDiag 1: + RMSU= 3.04D-04 CP: 1.01D+00 1.01D+00 + E= -581.370667602361 Delta-E= -0.001532761441 Rises=F Damp=F + DIIS: error= 1.25D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -581.370667602361 IErMin= 3 ErrMin= 1.25D-03 + ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 1.39D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 + Coeff-Com: -0.123D-01-0.560D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.121D-01-0.553D-01 0.107D+01 + Gap= 0.535 Goal= None Shift= 0.000 + RMSDP=7.25D-05 MaxDP=1.78D-03 DE=-1.53D-03 OVMax= 5.76D-03 + + Cycle 4 Pass 0 IDiag 1: + RMSU= 5.23D-05 CP: 1.01D+00 1.03D+00 1.12D+00 + E= -581.370830364465 Delta-E= -0.000162762103 Rises=F Damp=F + DIIS: error= 3.79D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -581.370830364465 IErMin= 4 ErrMin= 3.79D-04 + ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-06 BMatP= 7.34D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 + Coeff-Com: 0.341D-02-0.221D-01-0.249D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.340D-02-0.220D-01-0.248D+00 0.127D+01 + Gap= 0.536 Goal= None Shift= 0.000 + RMSDP=2.70D-05 MaxDP=5.39D-04 DE=-1.63D-04 OVMax= 2.55D-03 + + Cycle 5 Pass 0 IDiag 1: + RMSU= 8.51D-06 CP: 1.01D+00 1.03D+00 1.18D+00 1.38D+00 + E= -581.370847476304 Delta-E= -0.000017111839 Rises=F Damp=F + DIIS: error= 5.77D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -581.370847476304 IErMin= 5 ErrMin= 5.77D-05 + ErrMax= 5.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 4.68D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D-05 0.559D-02-0.248D-01-0.127D+00 0.115D+01 + Coeff: 0.331D-05 0.559D-02-0.248D-01-0.127D+00 0.115D+01 + Gap= 0.536 Goal= None Shift= 0.000 + RMSDP=5.55D-06 MaxDP=1.09D-04 DE=-1.71D-05 OVMax= 5.58D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -581.370850719888 Delta-E= -0.000003243584 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -581.370850719888 IErMin= 1 ErrMin= 1.92D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.536 Goal= None Shift= 0.000 + RMSDP=5.55D-06 MaxDP=1.09D-04 DE=-3.24D-06 OVMax= 5.28D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.04D-06 CP: 1.00D+00 + E= -581.370850731877 Delta-E= -0.000000011989 Rises=F Damp=F + DIIS: error= 2.56D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -581.370850731877 IErMin= 2 ErrMin= 2.56D-06 + ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.734D-01 0.107D+01 + Coeff: -0.734D-01 0.107D+01 + Gap= 0.536 Goal= None Shift= 0.000 + RMSDP=3.09D-07 MaxDP=8.72D-06 DE=-1.20D-08 OVMax= 2.55D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.03D-07 CP: 1.00D+00 1.22D+00 + E= -581.370850733498 Delta-E= -0.000000001621 Rises=F Damp=F + DIIS: error= 9.58D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -581.370850733498 IErMin= 3 ErrMin= 9.58D-07 + ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-11 BMatP= 4.68D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.195D-01-0.264D+00 0.128D+01 + Coeff: -0.195D-01-0.264D+00 0.128D+01 + Gap= 0.536 Goal= None Shift= 0.000 + RMSDP=1.39D-07 MaxDP=3.16D-06 DE=-1.62D-09 OVMax= 1.12D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.90D-08 CP: 1.00D+00 1.31D+00 1.47D+00 + E= -581.370850733727 Delta-E= -0.000000000229 Rises=F Damp=F + DIIS: error= 1.83D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -581.370850733727 IErMin= 4 ErrMin= 1.83D-07 + ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 5.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.279D-02-0.810D-01 0.928D-01 0.985D+00 + Coeff: 0.279D-02-0.810D-01 0.928D-01 0.985D+00 + Gap= 0.536 Goal= None Shift= 0.000 + RMSDP=2.33D-08 MaxDP=4.58D-07 DE=-2.29D-10 OVMax= 2.21D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.88D-09 CP: 1.00D+00 1.32D+00 1.56D+00 1.13D+00 + E= -581.370850733714 Delta-E= 0.000000000013 Rises=F Damp=F + DIIS: error= 3.35D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -581.370850733727 IErMin= 5 ErrMin= 3.35D-08 + ErrMax= 3.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-14 BMatP= 2.11D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.296D-03 0.339D-01-0.663D-01-0.336D+00 0.137D+01 + Coeff: -0.296D-03 0.339D-01-0.663D-01-0.336D+00 0.137D+01 + Gap= 0.536 Goal= None Shift= 0.000 + RMSDP=3.89D-09 MaxDP=7.17D-08 DE= 1.27D-11 OVMax= 3.65D-07 + + SCF Done: E(ROHF) = -581.370850734 A.U. after 10 cycles + NFock= 10 Conv=0.39D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.813705353390D+02 PE=-1.567059022658D+03 EE= 3.138739055419D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 05:44:25 2019, MaxMem= 33554432 cpu: 7.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.16D-04 + Largest core mixing into a valence orbital is 9.05D-05 + Largest valence mixing into a core orbital is 3.16D-04 + Largest core mixing into a valence orbital is 9.05D-05 + Range of M.O.s used for correlation: 11 152 + NBasis= 152 NAE= 17 NBE= 17 NFC= 10 NFV= 0 + NROrb= 142 NOA= 7 NOB= 7 NVA= 135 NVB= 135 + Singles contribution to E2= -0.3526406638D-15 + Leave Link 801 at Wed Mar 27 05:44:26 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 32733151 + LASXX= 2420538 LTotXX= 2420538 LenRXX= 4901954 + LTotAB= 2481416 MaxLAS= 5192656 LenRXY= 0 + NonZer= 7322492 LenScr= 11534336 LnRSAI= 5192656 + LnScr1= 8257536 LExtra= 0 Total= 29886482 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 32733151 + LASXX= 2420538 LTotXX= 2420538 LenRXX= 4663287 + LTotAB= 2242749 MaxLAS= 5192656 LenRXY= 0 + NonZer= 7083825 LenScr= 11206656 LnRSAI= 5192656 + LnScr1= 8257536 LExtra= 0 Total= 29320135 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8917476715D-02 E2= -0.1706155453D-01 + alpha-beta T2 = 0.9579123057D-01 E2= -0.2302543609D+00 + beta-beta T2 = 0.8917476715D-02 E2= -0.1706155453D-01 + ANorm= 0.1055284883D+01 + E2 = -0.2643774700D+00 EUMP2 = -0.58163522820369D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.58137085073D+03 E(PMP2)= -0.58163522820D+03 + Leave Link 804 at Wed Mar 27 05:44:35 2019, MaxMem= 33554432 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Would need an additional 51059113 words for in-memory AO integral storage. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T ISym2E=-1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + MP4(R+Q)= 0.49203821D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.9970670D-02 conv= 1.00D-05. + RLE energy= -0.2582386886 + E3= -0.42919110D-01 EROMP3= -0.58167814731D+03 + E4(SDQ)= -0.64901009D-02 ROMP4(SDQ)= -0.58168463741D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.25809276 E(Corr)= -581.62894349 + NORM(A)= 0.10522772D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 5.7985193D-01 conv= 1.00D-05. + RLE energy= -0.2679300306 + DE(Corr)= -0.30018722 E(CORR)= -581.67103795 Delta=-4.21D-02 + NORM(A)= 0.10567935D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 4.8361178D-01 conv= 1.00D-05. + RLE energy= -0.2890708765 + DE(Corr)= -0.30255246 E(CORR)= -581.67340320 Delta=-2.37D-03 + NORM(A)= 0.10683894D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 2.6745653D-01 conv= 1.00D-05. + RLE energy= -0.3152286547 + DE(Corr)= -0.30797525 E(CORR)= -581.67882598 Delta=-5.42D-03 + NORM(A)= 0.10856453D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.3545058D-02 conv= 1.00D-05. + RLE energy= -0.3134549648 + DE(Corr)= -0.31477308 E(CORR)= -581.68562381 Delta=-6.80D-03 + NORM(A)= 0.10846065D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.2908822D-02 conv= 1.00D-05. + RLE energy= -0.3146494735 + DE(Corr)= -0.31434190 E(CORR)= -581.68519263 Delta= 4.31D-04 + NORM(A)= 0.10855049D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 9.7385132D-04 conv= 1.00D-05. + RLE energy= -0.3146456486 + DE(Corr)= -0.31464584 E(CORR)= -581.68549657 Delta=-3.04D-04 + NORM(A)= 0.10855105D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 3.4352595D-04 conv= 1.00D-05. + RLE energy= -0.3146445049 + DE(Corr)= -0.31464608 E(CORR)= -581.68549681 Delta=-2.44D-07 + NORM(A)= 0.10855090D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 8.8513290D-05 conv= 1.00D-05. + RLE energy= -0.3146449122 + DE(Corr)= -0.31464468 E(CORR)= -581.68549542 Delta= 1.40D-06 + NORM(A)= 0.10855095D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 2.3468165D-05 conv= 1.00D-05. + RLE energy= -0.3146449329 + DE(Corr)= -0.31464492 E(CORR)= -581.68549566 Delta=-2.41D-07 + NORM(A)= 0.10855096D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 8.5097104D-06 conv= 1.00D-05. + RLE energy= -0.3146449500 + DE(Corr)= -0.31464493 E(CORR)= -581.68549566 Delta=-5.88D-09 + NORM(A)= 0.10855096D+01 + CI/CC converged in 11 iterations to DelEn=-5.88D-09 Conv= 1.00D-07 ErrA1= 8.51D-06 Conv= 1.00D-05 + Largest amplitude= 2.95D-02 + Time for triples= 571.28 seconds. + T4(CCSD)= -0.95349115D-02 + T5(CCSD)= 0.20965296D-03 + CCSD(T)= -0.58169482092D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 06:28:02 2019, MaxMem= 33554432 cpu: 641.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) + (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) + Virtual (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) + (EG) (EG) (A1G) (EG) (EG) (A2U) (A2U) (EG) (EG) + (A1G) (A2U) (A1U) (A2G) (EU) (EU) (EU) (EU) (EG) + (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) + (A1G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) + (A2U) (EG) (EG) (A1U) (EU) (EU) (A2U) (A1G) (A2G) + (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) + (EG) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) + (EG) (EU) (EU) (A2U) (A1U) (A2G) (EU) (EU) (EG) + (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) + (A1G) (A2U) (A1G) (EU) (EU) (A1U) (EU) (EU) (A2U) + (A2G) (EG) (EG) (A1U) (EU) (EU) (EG) (EG) (A2G) + (A1G) (EG) (EG) (A2U) (A2U) (EU) (EU) (EG) (EG) + (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -68.77509 -68.77509 -6.12479 -6.12465 -4.23090 + Alpha occ. eigenvalues -- -4.23067 -4.23067 -4.23059 -4.23059 -4.23023 + Alpha occ. eigenvalues -- -0.75697 -0.67961 -0.49948 -0.49948 -0.47323 + Alpha occ. eigenvalues -- -0.47323 -0.40506 + Alpha virt. eigenvalues -- 0.13106 0.13257 0.13257 0.14784 0.16888 + Alpha virt. eigenvalues -- 0.16888 0.19915 0.26110 0.29121 0.29121 + Alpha virt. eigenvalues -- 0.31807 0.31807 0.32626 0.32626 0.35725 + Alpha virt. eigenvalues -- 0.41912 0.45214 0.45214 0.46270 0.46270 + Alpha virt. eigenvalues -- 0.50876 0.51967 0.51967 0.52213 0.55645 + Alpha virt. eigenvalues -- 0.65805 0.65805 0.70036 0.82873 0.84560 + Alpha virt. eigenvalues -- 0.85148 0.85464 0.85464 0.96052 0.96052 + Alpha virt. eigenvalues -- 0.98329 0.98329 1.00070 1.06150 1.10440 + Alpha virt. eigenvalues -- 1.10440 1.14041 1.14041 1.21319 1.21319 + Alpha virt. eigenvalues -- 1.23651 1.29972 1.29972 1.30197 1.30197 + Alpha virt. eigenvalues -- 1.31455 1.35575 1.35575 1.43230 1.47254 + Alpha virt. eigenvalues -- 1.49041 1.49041 1.49679 1.56583 1.56583 + Alpha virt. eigenvalues -- 1.62226 1.62703 1.64101 1.69450 1.69450 + Alpha virt. eigenvalues -- 1.71172 1.71172 1.76971 1.81706 1.81706 + Alpha virt. eigenvalues -- 1.83348 1.89126 1.89126 2.51941 2.64763 + Alpha virt. eigenvalues -- 2.64763 2.68734 2.68734 2.81500 2.86469 + Alpha virt. eigenvalues -- 3.11234 3.11234 3.28515 3.28515 3.43759 + Alpha virt. eigenvalues -- 3.44087 3.44179 3.47839 3.47839 3.51464 + Alpha virt. eigenvalues -- 3.51464 3.62395 3.62395 3.66934 3.66934 + Alpha virt. eigenvalues -- 3.67979 3.70384 3.85996 3.85996 3.86226 + Alpha virt. eigenvalues -- 3.87806 3.89587 3.90994 3.90994 3.95165 + Alpha virt. eigenvalues -- 3.96204 3.96204 3.99115 4.00682 4.02389 + Alpha virt. eigenvalues -- 4.02389 4.15930 4.19453 4.19453 4.20237 + Alpha virt. eigenvalues -- 4.20237 4.27888 4.30076 4.32455 4.32455 + Alpha virt. eigenvalues -- 4.33175 4.45809 4.47489 4.47489 4.52572 + Alpha virt. eigenvalues -- 4.52572 4.53218 4.55333 4.55333 4.96244 + Alpha virt. eigenvalues -- 4.96244 4.96612 4.96612 5.68837 5.72767 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O + Eigenvalues -- -68.77509 -68.77509 -6.12479 -6.12465 -4.23090 + 1 1 Si 1S 0.70856 0.70857 -0.18893 -0.18897 -0.00013 + 2 2S -0.00507 -0.00504 0.70904 0.70887 0.00024 + 3 3S 0.00050 0.00060 -0.00950 -0.01054 -0.00089 + 4 4S -0.00085 -0.00089 0.03653 0.03677 0.00036 + 5 5S -0.00026 -0.00043 0.00328 0.00569 -0.00015 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.00023 -0.00025 0.65093 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00001 -0.00003 -0.00064 -0.00012 0.00240 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00001 -0.00004 -0.00004 0.09379 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00001 0.00006 0.00010 -0.00105 0.00015 + 18 10D 0 -0.00001 0.00000 0.00034 0.00032 -0.00042 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00001 0.00020 0.00000 -0.00022 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 -0.00001 0.00007 0.00011 0.00040 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 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0.00000 0.00000 + 151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 137 138 139 140 + 136 6D-1 0.00000 + 137 6D+2 0.00000 0.00001 + 138 6D-2 0.00000 0.00000 0.00001 + 139 8 H 1S 0.00000 0.00000 0.00000 0.06626 + 140 2S 0.00000 0.00001 0.00000 0.07541 0.17207 + 141 3S 0.00000 0.00001 0.00000 0.02393 0.08149 + 142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 142 143 144 145 + 141 3S 0.06506 + 142 4PX 0.00000 0.00012 + 143 4PY 0.00000 0.00000 0.00004 + 144 4PZ 0.00000 0.00000 0.00000 0.00003 + 145 5PX 0.00000 0.00008 0.00000 0.00000 0.00023 + 146 5PY 0.00000 0.00000 0.00003 0.00000 0.00000 + 147 5PZ 0.00000 0.00000 0.00000 0.00003 0.00000 + 148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 147 148 149 150 + 146 5PY 0.00018 + 147 5PZ 0.00000 0.00010 + 148 6D 0 0.00000 0.00000 0.00000 + 149 6D+1 0.00000 0.00000 0.00000 0.00001 + 150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 152 + 151 6D+2 0.00001 + 152 6D-2 0.00000 0.00001 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.94073 0.97036 0.97036 0.00000 + 3 3S 0.83465 0.41733 0.41733 0.00000 + 4 4S 0.12648 0.06324 0.06324 0.00000 + 5 5S 0.27800 0.13900 0.13900 0.00000 + 6 6PX 1.84365 0.92183 0.92183 0.00000 + 7 6PY 1.84365 0.92183 0.92183 0.00000 + 8 6PZ 1.84393 0.92197 0.92197 0.00000 + 9 7PX 0.54467 0.27234 0.27234 0.00000 + 10 7PY 0.54467 0.27234 0.27234 0.00000 + 11 7PZ 0.56012 0.28006 0.28006 0.00000 + 12 8PX 0.19199 0.09599 0.09599 0.00000 + 13 8PY 0.19199 0.09599 0.09599 0.00000 + 14 8PZ 0.19286 0.09643 0.09643 0.00000 + 15 9PX 0.20654 0.10327 0.10327 0.00000 + 16 9PY 0.20654 0.10327 0.10327 0.00000 + 17 9PZ 0.20479 0.10239 0.10239 0.00000 + 18 10D 0 0.03817 0.01908 0.01908 0.00000 + 19 10D+1 0.02329 0.01164 0.01164 0.00000 + 20 10D-1 0.02329 0.01164 0.01164 0.00000 + 21 10D+2 0.04350 0.02175 0.02175 0.00000 + 22 10D-2 0.04350 0.02175 0.02175 0.00000 + 23 11D 0 0.02804 0.01402 0.01402 0.00000 + 24 11D+1 0.01551 0.00776 0.00776 0.00000 + 25 11D-1 0.01551 0.00776 0.00776 0.00000 + 26 11D+2 0.02901 0.01450 0.01450 0.00000 + 27 11D-2 0.02901 0.01450 0.01450 0.00000 + 28 12F 0 0.00373 0.00187 0.00187 0.00000 + 29 12F+1 0.00126 0.00063 0.00063 0.00000 + 30 12F-1 0.00126 0.00063 0.00063 0.00000 + 31 12F+2 0.00488 0.00244 0.00244 0.00000 + 32 12F-2 0.00488 0.00244 0.00244 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00658 0.00329 0.00329 0.00000 + 35 2 Si 1S 1.99998 0.99999 0.99999 0.00000 + 36 2S 1.94073 0.97036 0.97036 0.00000 + 37 3S 0.83465 0.41733 0.41733 0.00000 + 38 4S 0.12648 0.06324 0.06324 0.00000 + 39 5S 0.27800 0.13900 0.13900 0.00000 + 40 6PX 1.84365 0.92183 0.92183 0.00000 + 41 6PY 1.84365 0.92183 0.92183 0.00000 + 42 6PZ 1.84393 0.92197 0.92197 0.00000 + 43 7PX 0.54467 0.27234 0.27234 0.00000 + 44 7PY 0.54467 0.27234 0.27234 0.00000 + 45 7PZ 0.56012 0.28006 0.28006 0.00000 + 46 8PX 0.19199 0.09599 0.09599 0.00000 + 47 8PY 0.19199 0.09599 0.09599 0.00000 + 48 8PZ 0.19286 0.09643 0.09643 0.00000 + 49 9PX 0.20654 0.10327 0.10327 0.00000 + 50 9PY 0.20654 0.10327 0.10327 0.00000 + 51 9PZ 0.20479 0.10239 0.10239 0.00000 + 52 10D 0 0.03817 0.01908 0.01908 0.00000 + 53 10D+1 0.02329 0.01164 0.01164 0.00000 + 54 10D-1 0.02329 0.01164 0.01164 0.00000 + 55 10D+2 0.04350 0.02175 0.02175 0.00000 + 56 10D-2 0.04350 0.02175 0.02175 0.00000 + 57 11D 0 0.02804 0.01402 0.01402 0.00000 + 58 11D+1 0.01551 0.00776 0.00776 0.00000 + 59 11D-1 0.01551 0.00776 0.00776 0.00000 + 60 11D+2 0.02901 0.01450 0.01450 0.00000 + 61 11D-2 0.02901 0.01450 0.01450 0.00000 + 62 12F 0 0.00373 0.00187 0.00187 0.00000 + 63 12F+1 0.00126 0.00063 0.00063 0.00000 + 64 12F-1 0.00126 0.00063 0.00063 0.00000 + 65 12F+2 0.00488 0.00244 0.00244 0.00000 + 66 12F-2 0.00488 0.00244 0.00244 0.00000 + 67 12F+3 0.00000 0.00000 0.00000 0.00000 + 68 12F-3 0.00658 0.00329 0.00329 0.00000 + 69 3 H 1S 0.23892 0.11946 0.11946 0.00000 + 70 2S 0.53912 0.26956 0.26956 0.00000 + 71 3S 0.25155 0.12578 0.12578 0.00000 + 72 4PX 0.00009 0.00004 0.00004 0.00000 + 73 4PY 0.00222 0.00111 0.00111 0.00000 + 74 4PZ 0.00047 0.00024 0.00024 0.00000 + 75 5PX 0.00253 0.00126 0.00126 0.00000 + 76 5PY 0.00617 0.00308 0.00308 0.00000 + 77 5PZ 0.00273 0.00136 0.00136 0.00000 + 78 6D 0 0.00011 0.00005 0.00005 0.00000 + 79 6D+1 0.00000 0.00000 0.00000 0.00000 + 80 6D-1 0.00017 0.00009 0.00009 0.00000 + 81 6D+2 0.00022 0.00011 0.00011 0.00000 + 82 6D-2 0.00017 0.00009 0.00009 0.00000 + 83 4 H 1S 0.23892 0.11946 0.11946 0.00000 + 84 2S 0.53912 0.26956 0.26956 0.00000 + 85 3S 0.25155 0.12578 0.12578 0.00000 + 86 4PX 0.00169 0.00084 0.00084 0.00000 + 87 4PY 0.00062 0.00031 0.00031 0.00000 + 88 4PZ 0.00047 0.00024 0.00024 0.00000 + 89 5PX 0.00526 0.00263 0.00263 0.00000 + 90 5PY 0.00344 0.00172 0.00172 0.00000 + 91 5PZ 0.00273 0.00136 0.00136 0.00000 + 92 6D 0 0.00011 0.00005 0.00005 0.00000 + 93 6D+1 0.00013 0.00006 0.00006 0.00000 + 94 6D-1 0.00005 0.00002 0.00002 0.00000 + 95 6D+2 0.00018 0.00009 0.00009 0.00000 + 96 6D-2 0.00021 0.00010 0.00010 0.00000 + 97 5 H 1S 0.23892 0.11946 0.11946 0.00000 + 98 2S 0.53912 0.26956 0.26956 0.00000 + 99 3S 0.25155 0.12578 0.12578 0.00000 + 100 4PX 0.00169 0.00084 0.00084 0.00000 + 101 4PY 0.00062 0.00031 0.00031 0.00000 + 102 4PZ 0.00047 0.00024 0.00024 0.00000 + 103 5PX 0.00526 0.00263 0.00263 0.00000 + 104 5PY 0.00344 0.00172 0.00172 0.00000 + 105 5PZ 0.00273 0.00136 0.00136 0.00000 + 106 6D 0 0.00011 0.00005 0.00005 0.00000 + 107 6D+1 0.00013 0.00006 0.00006 0.00000 + 108 6D-1 0.00005 0.00002 0.00002 0.00000 + 109 6D+2 0.00018 0.00009 0.00009 0.00000 + 110 6D-2 0.00021 0.00010 0.00010 0.00000 + 111 6 H 1S 0.23892 0.11946 0.11946 0.00000 + 112 2S 0.53912 0.26956 0.26956 0.00000 + 113 3S 0.25155 0.12578 0.12578 0.00000 + 114 4PX 0.00009 0.00004 0.00004 0.00000 + 115 4PY 0.00222 0.00111 0.00111 0.00000 + 116 4PZ 0.00047 0.00024 0.00024 0.00000 + 117 5PX 0.00253 0.00126 0.00126 0.00000 + 118 5PY 0.00617 0.00308 0.00308 0.00000 + 119 5PZ 0.00273 0.00136 0.00136 0.00000 + 120 6D 0 0.00011 0.00005 0.00005 0.00000 + 121 6D+1 0.00000 0.00000 0.00000 0.00000 + 122 6D-1 0.00017 0.00009 0.00009 0.00000 + 123 6D+2 0.00022 0.00011 0.00011 0.00000 + 124 6D-2 0.00017 0.00009 0.00009 0.00000 + 125 7 H 1S 0.23892 0.11946 0.11946 0.00000 + 126 2S 0.53912 0.26956 0.26956 0.00000 + 127 3S 0.25155 0.12578 0.12578 0.00000 + 128 4PX 0.00169 0.00084 0.00084 0.00000 + 129 4PY 0.00062 0.00031 0.00031 0.00000 + 130 4PZ 0.00047 0.00024 0.00024 0.00000 + 131 5PX 0.00526 0.00263 0.00263 0.00000 + 132 5PY 0.00344 0.00172 0.00172 0.00000 + 133 5PZ 0.00273 0.00136 0.00136 0.00000 + 134 6D 0 0.00011 0.00005 0.00005 0.00000 + 135 6D+1 0.00013 0.00006 0.00006 0.00000 + 136 6D-1 0.00005 0.00002 0.00002 0.00000 + 137 6D+2 0.00018 0.00009 0.00009 0.00000 + 138 6D-2 0.00021 0.00010 0.00010 0.00000 + 139 8 H 1S 0.23892 0.11946 0.11946 0.00000 + 140 2S 0.53912 0.26956 0.26956 0.00000 + 141 3S 0.25155 0.12578 0.12578 0.00000 + 142 4PX 0.00169 0.00084 0.00084 0.00000 + 143 4PY 0.00062 0.00031 0.00031 0.00000 + 144 4PZ 0.00047 0.00024 0.00024 0.00000 + 145 5PX 0.00526 0.00263 0.00263 0.00000 + 146 5PY 0.00344 0.00172 0.00172 0.00000 + 147 5PZ 0.00273 0.00136 0.00136 0.00000 + 148 6D 0 0.00011 0.00005 0.00005 0.00000 + 149 6D+1 0.00013 0.00006 0.00006 0.00000 + 150 6D-1 0.00005 0.00002 0.00002 0.00000 + 151 6D+2 0.00018 0.00009 0.00009 0.00000 + 152 6D-2 0.00021 0.00010 0.00010 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Si 12.260121 0.421326 0.416426 0.416426 0.416426 -0.021372 + 2 Si 0.421326 12.260121 -0.021372 -0.021372 -0.021372 0.416426 + 3 H 0.416426 -0.021372 0.666050 -0.008991 -0.008991 0.000556 + 4 H 0.416426 -0.021372 -0.008991 0.666050 -0.008991 0.000393 + 5 H 0.416426 -0.021372 -0.008991 -0.008991 0.666050 0.000393 + 6 H -0.021372 0.416426 0.000556 0.000393 0.000393 0.666050 + 7 H -0.021372 0.416426 0.000393 0.000393 0.000556 -0.008991 + 8 H -0.021372 0.416426 0.000393 0.000556 0.000393 -0.008991 + 7 8 + 1 Si -0.021372 -0.021372 + 2 Si 0.416426 0.416426 + 3 H 0.000393 0.000393 + 4 H 0.000393 0.000556 + 5 H 0.000556 0.000393 + 6 H -0.008991 -0.008991 + 7 H 0.666050 -0.008991 + 8 H -0.008991 0.666050 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 Si 0.000000 0.000000 + 2 Si 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.133391 0.000000 + 2 Si 0.133391 0.000000 + 3 H -0.044464 0.000000 + 4 H -0.044464 0.000000 + 5 H -0.044464 0.000000 + 6 H -0.044464 0.000000 + 7 H -0.044464 0.000000 + 8 H -0.044464 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + 2 Si 0.000000 0.000000 + Electronic spatial extent (au): = 313.8334 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -31.9288 YY= -31.9288 ZZ= -33.0915 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3876 YY= 0.3876 ZZ= -0.7751 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -85.6846 YYYY= -85.6846 ZZZZ= -363.1240 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.8252 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -28.5615 XXZZ= -80.5692 YYZZ= -80.5692 + XXYZ= 2.8252 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.044373104296D+01 E-N=-1.567059021960D+03 KE= 5.813705353390D+02 + Symmetry AG KE= 2.657690523634D+02 + Symmetry BG KE= 2.607927760354D+01 + Symmetry AU KE= 2.600999085082D+01 + Symmetry BU KE= 2.635122145212D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.775091 92.239821 + 2 (A2U)--O -68.775089 92.239716 + 3 (A1G)--O -6.124793 13.234708 + 4 (A2U)--O -6.124653 13.238262 + 5 (A1G)--O -4.230903 12.189601 + 6 (EU)--O -4.230667 12.193297 + 7 (EU)--O -4.230667 12.193297 + 8 (EG)--O -4.230587 12.194974 + 9 (EG)--O -4.230587 12.194974 + 10 (A2U)--O -4.230225 12.204279 + 11 (A1G)--O -0.756970 1.090738 + 12 (A2U)--O -0.679606 1.068855 + 13 (EU)--O -0.499485 0.811699 + 14 (EU)--O -0.499485 0.811699 + 15 (EG)--O -0.473233 0.844664 + 16 (EG)--O -0.473233 0.844664 + 17 (A1G)--O -0.405065 1.090019 + 18 (A2U)--V 0.131058 0.689880 + 19 (EU)--V 0.132567 0.539047 + 20 (EU)--V 0.132567 0.539047 + 21 (A1G)--V 0.147836 0.585283 + 22 (EG)--V 0.168878 0.425416 + 23 (EG)--V 0.168878 0.425416 + 24 (A2U)--V 0.199150 0.680483 + 25 (A1G)--V 0.261105 0.576471 + 26 (EU)--V 0.291211 0.642547 + 27 (EU)--V 0.291211 0.642547 + 28 (EG)--V 0.318075 0.594256 + 29 (EG)--V 0.318075 0.594256 + 30 (EU)--V 0.326255 0.585159 + 31 (EU)--V 0.326255 0.585159 + 32 (A2U)--V 0.357249 1.303172 + 33 (A1G)--V 0.419117 0.704776 + 34 (EU)--V 0.452144 0.945568 + 35 (EU)--V 0.452144 0.945568 + 36 (EG)--V 0.462698 0.991931 + 37 (EG)--V 0.462698 0.991931 + 38 (A1G)--V 0.508757 1.317726 + 39 (EG)--V 0.519673 0.875607 + 40 (EG)--V 0.519673 0.875607 + 41 (A2U)--V 0.522132 1.498625 + 42 (A2U)--V 0.556449 0.832917 + 43 (EG)--V 0.658051 1.178383 + 44 (EG)--V 0.658051 1.178383 + 45 (A1G)--V 0.700358 1.491992 + 46 (A2U)--V 0.828725 1.749265 + 47 (A1U)--V 0.845595 1.067434 + 48 (A2G)--V 0.851481 1.066114 + 49 (EU)--V 0.854645 1.393501 + 50 (EU)--V 0.854645 1.393501 + 51 (EU)--V 0.960524 1.304431 + 52 (EU)--V 0.960524 1.304431 + 53 (EG)--V 0.983295 1.391349 + 54 (EG)--V 0.983295 1.391349 + 55 (A1G)--V 1.000702 1.347699 + 56 (A2U)--V 1.061503 1.620163 + 57 (EU)--V 1.104404 1.505346 + 58 (EU)--V 1.104404 1.505346 + 59 (EG)--V 1.140410 1.685630 + 60 (EG)--V 1.140410 1.685630 + 61 (EU)--V 1.213190 1.888816 + 62 (EU)--V 1.213190 1.888816 + 63 (A1G)--V 1.236509 1.748345 + 64 (EG)--V 1.299719 1.944870 + 65 (EG)--V 1.299719 1.944870 + 66 (EU)--V 1.301970 1.698334 + 67 (EU)--V 1.301970 1.698334 + 68 (A2U)--V 1.314548 2.061272 + 69 (EG)--V 1.355746 1.575226 + 70 (EG)--V 1.355746 1.575226 + 71 (A1G)--V 1.432296 1.871594 + 72 (A2U)--V 1.472540 1.932005 + 73 (EG)--V 1.490413 1.800536 + 74 (EG)--V 1.490413 1.800536 + 75 (A1U)--V 1.496790 1.791077 + 76 (EU)--V 1.565833 2.056638 + 77 (EU)--V 1.565833 2.056638 + 78 (A2U)--V 1.622257 3.106267 + 79 (A1G)--V 1.627032 3.327970 + 80 (A2G)--V 1.641010 1.958686 + 81 (EU)--V 1.694502 2.112927 + 82 (EU)--V 1.694502 2.112927 + 83 (EG)--V 1.711719 2.488118 + 84 (EG)--V 1.711719 2.488118 + 85 (A2U)--V 1.769707 2.880317 + 86 (EU)--V 1.817061 3.081654 + 87 (EU)--V 1.817061 3.081654 + 88 (A1G)--V 1.833476 2.656282 + 89 (EG)--V 1.891260 2.809077 + 90 (EG)--V 1.891260 2.809077 + 91 (A1G)--V 2.519406 8.653860 + 92 (EG)--V 2.647628 5.977691 + 93 (EG)--V 2.647628 5.977691 + 94 (EU)--V 2.687343 5.502662 + 95 (EU)--V 2.687343 5.502662 + 96 (A1G)--V 2.815005 4.307114 + 97 (A2U)--V 2.864685 4.419045 + 98 (EG)--V 3.112335 6.666220 + 99 (EG)--V 3.112335 6.666220 + 100 (EU)--V 3.285154 7.329212 + 101 (EU)--V 3.285154 7.329212 + 102 (A2U)--V 3.437589 9.505747 + 103 (A1U)--V 3.440872 3.716867 + 104 (A2G)--V 3.441785 3.715819 + 105 (EU)--V 3.478387 3.771868 + 106 (EU)--V 3.478387 3.771868 + 107 (EG)--V 3.514645 3.840296 + 108 (EG)--V 3.514645 3.840296 + 109 (EG)--V 3.623947 3.970216 + 110 (EG)--V 3.623947 3.970216 + 111 (EU)--V 3.669337 4.083771 + 112 (EU)--V 3.669337 4.083771 + 113 (A2U)--V 3.679793 4.008827 + 114 (A1G)--V 3.703841 4.124220 + 115 (EG)--V 3.859965 4.324200 + 116 (EG)--V 3.859965 4.324200 + 117 (A1G)--V 3.862261 5.204166 + 118 (A2U)--V 3.878062 4.920173 + 119 (A1G)--V 3.895867 5.585198 + 120 (EU)--V 3.909942 4.398571 + 121 (EU)--V 3.909942 4.398571 + 122 (A1U)--V 3.951653 4.419733 + 123 (EU)--V 3.962040 4.537492 + 124 (EU)--V 3.962040 4.537492 + 125 (A2U)--V 3.991151 5.377571 + 126 (A2G)--V 4.006823 4.535766 + 127 (EG)--V 4.023890 4.463381 + 128 (EG)--V 4.023890 4.463381 + 129 (A1U)--V 4.159305 4.528758 + 130 (EU)--V 4.194528 4.698438 + 131 (EU)--V 4.194528 4.698438 + 132 (EG)--V 4.202371 4.691979 + 133 (EG)--V 4.202371 4.691979 + 134 (A2G)--V 4.278881 4.595127 + 135 (A1G)--V 4.300757 4.841271 + 136 (EG)--V 4.324548 4.980045 + 137 (EG)--V 4.324548 4.980045 + 138 (A2U)--V 4.331750 5.257247 + 139 (A2U)--V 4.458087 5.841918 + 140 (EU)--V 4.474889 4.979219 + 141 (EU)--V 4.474889 4.979219 + 142 (EG)--V 4.525724 5.011527 + 143 (EG)--V 4.525724 5.011527 + 144 (A1G)--V 4.532179 5.784148 + 145 (EU)--V 4.553326 5.072299 + 146 (EU)--V 4.553326 5.072299 + 147 (EG)--V 4.962436 5.672460 + 148 (EG)--V 4.962436 5.672460 + 149 (EU)--V 4.966123 5.646533 + 150 (EU)--V 4.966123 5.646533 + 151 (A1G)--V 5.688369 8.059918 + 152 (A2U)--V 5.727666 8.640282 + Total kinetic energy from orbitals= 5.813705353389D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 Si(29) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 06:28:02 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H6Si2\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Si\Si,1,2.35421744\H,1 + ,1.48548901,2,110.49912192\H,1,1.48548901,2,110.49912192,3,120.,0\H,1, + 1.48548901,2,110.49912192,3,-120.,0\H,2,1.48548901,1,110.49912192,3,18 + 0.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H,2,1.48548901,1,110.49912 + 192,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-581.3708507\MP + 2=-581.6352282\MP3=-581.6781473\PUHF=-581.3708507\PMP2-0=-581.6352282\ + MP4SDQ=-581.6846374\CCSD=-581.6854957\CCSD(T)=-581.6948209\RMSD=3.888e + -09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@ + + + If fifty million people say a stupid thing, + it is still a stupid thing. + -- Anatole France + Job cpu time: 0 days 0 hours 10 minutes 59.3 seconds. + File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 06:28:02 2019. diff --git a/G09/Molecules/VTZ/Si2H6.xyz b/G09/Molecules/VTZ/Si2H6.xyz new file mode 100644 index 0000000..274aac7 --- /dev/null +++ b/G09/Molecules/VTZ/Si2H6.xyz @@ -0,0 +1,13 @@ +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/G09/Molecules/VTZ/SiH2_1A1.inp b/G09/Molecules/VTZ/SiH2_1A1.inp new file mode 100644 index 0000000..737cbd0 --- /dev/null +++ b/G09/Molecules/VTZ/SiH2_1A1.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/G09/Molecules/VTZ/SiH2_1A1.out b/G09/Molecules/VTZ/SiH2_1A1.out new file mode 100644 index 0000000..761dd9d --- /dev/null +++ b/G09/Molecules/VTZ/SiH2_1A1.out @@ -0,0 +1,3017 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH2_1A1.inp + Output=SiH2_1A1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193720.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193721. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 06:28:03 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.52562 + A 45.67373 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 28 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 06:28:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.091384 0.000000 1.066015 + 3 1 0 -1.091384 0.000000 1.066015 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 Si 0.000000 + 2 H 1.525617 0.000000 + 3 H 1.525617 2.182768 0.000000 + Stoichiometry H2Si + Framework group C2V[C2(Si),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.133252 + 2 1 0 0.000000 1.091384 -0.932763 + 3 1 0 0.000000 -1.091384 -0.932763 + --------------------------------------------------------------------- + Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728 + Leave Link 202 at Wed Mar 27 06:28:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 76 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.251809438826 + 0.2549000000D+06 0.6238088535D-04 + 0.3819000000D+05 0.4845466693D-03 + 0.8690000000D+04 0.2539893209D-02 + 0.2462000000D+04 0.1056456546D-01 + 0.8048000000D+03 0.3680078696D-01 + 0.2913000000D+03 0.1072426597D+00 + 0.1136000000D+03 0.2473382989D+00 + 0.4675000000D+02 0.3897534068D+00 + 0.1982000000D+02 0.3006716394D+00 + 0.7708000000D+01 0.5650090631D-01 + 0.1402000000D+01 0.6226991515D-02 + Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.251809438826 + 0.2462000000D+04 -0.1752058729D-04 + 0.8048000000D+03 -0.2181197954D-03 + 0.2913000000D+03 -0.1903662287D-02 + 0.1136000000D+03 -0.1154945923D-01 + 0.4675000000D+02 -0.4976382836D-01 + 0.1982000000D+02 -0.9938072155D-01 + 0.7708000000D+01 0.9431175782D-01 + 0.3340000000D+01 0.5435385708D+00 + 0.1402000000D+01 0.4759770115D+00 + Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.251809438826 + 0.2462000000D+04 -0.1686141182D-05 + 0.8048000000D+03 0.4746598974D-05 + 0.1136000000D+03 0.2340735485D-03 + 0.4675000000D+02 0.9113181297D-03 + 0.1982000000D+02 0.4034121524D-02 + 0.7708000000D+01 -0.5457607873D-02 + 0.3340000000D+01 -0.7221273589D-01 + 0.1402000000D+01 -0.3182587179D+00 + 0.2070000000D+00 0.1142213504D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.251809438826 + 0.4387000000D+00 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.251809438826 + 0.7944000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.251809438826 + 0.4815000000D+03 0.2085549471D-02 + 0.1139000000D+03 0.1667619837D-01 + 0.3623000000D+02 0.7753893526D-01 + 0.1334000000D+02 0.2313987378D+00 + 0.5252000000D+01 0.4239367733D+00 + 0.2120000000D+01 0.4277947460D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.251809438826 + 0.1139000000D+03 -0.2184944274D-03 + 0.3623000000D+02 -0.4051387665D-03 + 0.1334000000D+02 -0.7285939736D-02 + 0.5252000000D+01 -0.5757615037D-02 + 0.2120000000D+01 -0.5337060557D-01 + 0.2528000000D+00 0.1015139649D+01 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.251809438826 + 0.8561000000D+00 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.251809438826 + 0.7889000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.251809438826 + 0.1590000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.251809438826 + 0.4810000000D+00 0.1000000000D+01 + Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.251809438826 + 0.3360000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.062416893914 -1.762666071784 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 2.062416893914 -1.762666071784 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.062416893914 -1.762666071784 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.062416893914 -1.762666071784 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.062416893914 -1.762666071784 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.062416893914 -1.762666071784 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -2.062416893914 -1.762666071784 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 20 S 1 bf 50 - 50 0.000000000000 -2.062416893914 -1.762666071784 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -2.062416893914 -1.762666071784 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -2.062416893914 -1.762666071784 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -2.062416893914 -1.762666071784 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -2.062416893914 -1.762666071784 + 0.1057000000D+01 0.1000000000D+01 + There are 29 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 13 symmetry adapted cartesian basis functions of B1 symmetry. + There are 20 symmetry adapted cartesian basis functions of B2 symmetry. + There are 25 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 12 symmetry adapted basis functions of B1 symmetry. + There are 18 symmetry adapted basis functions of B2 symmetry. + 62 basis functions, 129 primitive gaussians, 69 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 9.9545476203 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 06:28:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 62 RedAO= T EigKep= 7.28D-03 NBF= 25 7 12 18 + NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 12 18 + Leave Link 302 at Wed Mar 27 06:28:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 06:28:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -289.757133829949 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) + Virtual (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (B1) + (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) + (A2) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) + (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) + (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) + (B2) (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Wed Mar 27 06:28:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3934966. + IVT= 33899 IEndB= 33899 NGot= 33554432 MDV= 32531036 + LenX= 32531036 LenY= 32525834 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -290.006526520222 + DIIS: error= 5.71D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -290.006526520222 IErMin= 1 ErrMin= 5.71D-02 + ErrMax= 5.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-02 BMatP= 7.16D-02 + IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.361 Goal= None Shift= 0.000 + GapD= 0.361 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.93D-03 MaxDP=6.51D-02 OVMax= 4.61D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -290.017917577949 Delta-E= -0.011391057728 Rises=F Damp=T + DIIS: error= 2.77D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -290.017917577949 IErMin= 2 ErrMin= 2.77D-02 + ErrMax= 2.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.16D-02 + IDIUse=3 WtCom= 7.23D-01 WtEn= 2.77D-01 + Coeff-Com: -0.940D+00 0.194D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.679D+00 0.168D+01 + Gap= 0.346 Goal= None Shift= 0.000 + RMSDP=1.66D-03 MaxDP=3.04D-02 DE=-1.14D-02 OVMax= 6.38D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -290.030114570818 Delta-E= -0.012196992868 Rises=F Damp=F + DIIS: error= 9.50D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.030114570818 IErMin= 3 ErrMin= 9.50D-04 + ErrMax= 9.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 1.73D-02 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.50D-03 + Coeff-Com: 0.123D+00-0.274D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.122D+00-0.272D+00 0.115D+01 + Gap= 0.347 Goal= None Shift= 0.000 + RMSDP=2.20D-04 MaxDP=5.27D-03 DE=-1.22D-02 OVMax= 3.73D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -290.030176686999 Delta-E= -0.000062116181 Rises=F Damp=F + DIIS: error= 2.55D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.030176686999 IErMin= 4 ErrMin= 2.55D-04 + ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 3.17D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 + Coeff-Com: -0.657D-02 0.188D-01-0.248D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.655D-02 0.188D-01-0.248D+00 0.124D+01 + Gap= 0.347 Goal= None Shift= 0.000 + RMSDP=5.93D-05 MaxDP=1.24D-03 DE=-6.21D-05 OVMax= 1.23D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -290.030181124522 Delta-E= -0.000004437523 Rises=F Damp=F + DIIS: error= 5.93D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.030181124522 IErMin= 5 ErrMin= 5.93D-05 + ErrMax= 5.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 1.26D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.468D-02 0.906D-02 0.549D-02-0.272D+00 0.126D+01 + Coeff: -0.468D-02 0.906D-02 0.549D-02-0.272D+00 0.126D+01 + Gap= 0.347 Goal= None Shift= 0.000 + RMSDP=1.17D-05 MaxDP=1.66D-04 DE=-4.44D-06 OVMax= 3.31D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -290.030181352587 Delta-E= -0.000000228066 Rises=F Damp=F + DIIS: error= 8.12D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.030181352587 IErMin= 6 ErrMin= 8.12D-06 + ErrMax= 8.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 5.40D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.199D-02-0.402D-02 0.482D-02 0.701D-01-0.477D+00 0.140D+01 + Coeff: 0.199D-02-0.402D-02 0.482D-02 0.701D-01-0.477D+00 0.140D+01 + Gap= 0.347 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=2.65D-05 DE=-2.28D-07 OVMax= 5.70D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -290.030181359048 Delta-E= -0.000000006460 Rises=F Damp=F + DIIS: error= 5.57D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.030181359048 IErMin= 7 ErrMin= 5.57D-07 + ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-03 0.495D-03-0.729D-03-0.730D-02 0.563D-01-0.222D+00 + Coeff-Com: 0.117D+01 + Coeff: -0.244D-03 0.495D-03-0.729D-03-0.730D-02 0.563D-01-0.222D+00 + Coeff: 0.117D+01 + Gap= 0.347 Goal= None Shift= 0.000 + RMSDP=1.82D-07 MaxDP=2.97D-06 DE=-6.46D-09 OVMax= 3.84D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -290.030181359083 Delta-E= -0.000000000035 Rises=F Damp=F + DIIS: error= 4.58D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.030181359083 IErMin= 8 ErrMin= 4.58D-08 + ErrMax= 4.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 1.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.615D-05-0.127D-04 0.400D-04 0.582D-04-0.160D-02 0.130D-01 + Coeff-Com: -0.179D+00 0.117D+01 + Coeff: 0.615D-05-0.127D-04 0.400D-04 0.582D-04-0.160D-02 0.130D-01 + Coeff: -0.179D+00 0.117D+01 + Gap= 0.347 Goal= None Shift= 0.000 + RMSDP=2.23D-08 MaxDP=3.54D-07 DE=-3.48D-11 OVMax= 3.97D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -290.030181359083 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.06D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.030181359083 IErMin= 9 ErrMin= 1.06D-08 + ErrMax= 1.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-15 BMatP= 1.46D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D-05-0.659D-05 0.395D-06 0.143D-03-0.656D-03 0.430D-03 + Coeff-Com: 0.298D-01-0.290D+00 0.126D+01 + Coeff: 0.333D-05-0.659D-05 0.395D-06 0.143D-03-0.656D-03 0.430D-03 + Coeff: 0.298D-01-0.290D+00 0.126D+01 + Gap= 0.347 Goal= None Shift= 0.000 + RMSDP=3.19D-09 MaxDP=7.81D-08 DE=-5.12D-13 OVMax= 9.25D-08 + + SCF Done: E(ROHF) = -290.030181359 A.U. after 9 cycles + NFock= 9 Conv=0.32D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.900072592276D+02 PE=-7.116481858731D+02 EE= 1.216561976661D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 06:28:04 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.58D-04 + Largest core mixing into a valence orbital is 8.58D-05 + Largest valence mixing into a core orbital is 3.58D-04 + Largest core mixing into a valence orbital is 8.58D-05 + Range of M.O.s used for correlation: 6 62 + NBasis= 62 NAE= 8 NBE= 8 NFC= 5 NFV= 0 + NROrb= 57 NOA= 3 NOB= 3 NVA= 54 NVB= 54 + Singles contribution to E2= -0.2928611427D-15 + Leave Link 801 at Wed Mar 27 06:28:05 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 3 LenV= 33242641 + LASXX= 68438 LTotXX= 68438 LenRXX= 141786 + LTotAB= 73348 MaxLAS= 296514 LenRXY= 0 + NonZer= 210224 LenScr= 720896 LnRSAI= 296514 + LnScr1= 786432 LExtra= 0 Total= 1945628 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33242641 + LASXX= 68438 LTotXX= 68438 LenRXX= 133804 + LTotAB= 65366 MaxLAS= 296514 LenRXY= 0 + NonZer= 202242 LenScr= 720896 LnRSAI= 296514 + LnScr1= 786432 LExtra= 0 Total= 1937646 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3140618415D-02 E2= -0.5702041100D-02 + alpha-beta T2 = 0.4859850620D-01 E2= -0.9794732589D-01 + beta-beta T2 = 0.3140618415D-02 E2= -0.5702041100D-02 + ANorm= 0.1027073387D+01 + E2 = -0.1093514081D+00 EUMP2 = -0.29013953276718D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29003018136D+03 E(PMP2)= -0.29013953277D+03 + Leave Link 804 at Wed Mar 27 06:28:06 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3855107. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.24172402D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.7620456D-02 conv= 1.00D-05. + RLE energy= -0.1066273695 + E3= -0.21378772D-01 EROMP3= -0.29016091154D+03 + E4(SDQ)= -0.44639244D-02 ROMP4(SDQ)= -0.29016537546D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10655778 E(Corr)= -290.13673914 + NORM(A)= 0.10254421D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.0292667D-01 conv= 1.00D-05. + RLE energy= -0.1097840609 + DE(Corr)= -0.12742641 E(CORR)= -290.15760777 Delta=-2.09D-02 + NORM(A)= 0.10273082D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.8257169D-01 conv= 1.00D-05. + RLE energy= -0.1222575929 + DE(Corr)= -0.12831316 E(CORR)= -290.15849451 Delta=-8.87D-04 + NORM(A)= 0.10365138D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.0041813D-01 conv= 1.00D-05. + RLE energy= -0.1333395186 + DE(Corr)= -0.13212421 E(CORR)= -290.16230557 Delta=-3.81D-03 + NORM(A)= 0.10476253D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.4473219D-02 conv= 1.00D-05. + RLE energy= -0.1351391645 + DE(Corr)= -0.13572041 E(CORR)= -290.16590177 Delta=-3.60D-03 + NORM(A)= 0.10499172D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.1747483D-02 conv= 1.00D-05. + RLE energy= -0.1368195227 + DE(Corr)= -0.13629301 E(CORR)= -290.16647437 Delta=-5.73D-04 + NORM(A)= 0.10519074D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 9.9174786D-04 conv= 1.00D-05. + RLE energy= -0.1368026388 + DE(Corr)= -0.13681268 E(CORR)= -290.16699404 Delta=-5.20D-04 + NORM(A)= 0.10518902D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.6508458D-04 conv= 1.00D-05. + RLE energy= -0.1368091410 + DE(Corr)= -0.13680485 E(CORR)= -290.16698621 Delta= 7.83D-06 + NORM(A)= 0.10519057D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.0196393D-04 conv= 1.00D-05. + RLE energy= -0.1368082843 + DE(Corr)= -0.13680824 E(CORR)= -290.16698960 Delta=-3.39D-06 + NORM(A)= 0.10519082D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.5373094D-05 conv= 1.00D-05. + RLE energy= -0.1368081579 + DE(Corr)= -0.13680827 E(CORR)= -290.16698962 Delta=-2.74D-08 + NORM(A)= 0.10519079D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 9.5594283D-06 conv= 1.00D-05. + RLE energy= -0.1368080496 + DE(Corr)= -0.13680819 E(CORR)= -290.16698954 Delta= 8.08D-08 + NORM(A)= 0.10519075D+01 + CI/CC converged in 11 iterations to DelEn= 8.08D-08 Conv= 1.00D-07 ErrA1= 9.56D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 8 8 9 9 -0.102013D+00 + Largest amplitude= 1.02D-01 + Time for triples= 18.70 seconds. + T4(CCSD)= -0.37935195D-02 + T5(CCSD)= 0.85892452D-04 + CCSD(T)= -0.29017069717D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 06:29:51 2019, MaxMem= 33554432 cpu: 21.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) + Virtual (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) + (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) + (A2) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) + (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) + (A1) (B1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) + (B2) (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -68.80206 -6.14725 -4.25004 -4.24856 -4.24794 + Alpha occ. eigenvalues -- -0.67339 -0.45577 -0.33926 + Alpha virt. eigenvalues -- 0.00776 0.14051 0.17787 0.28317 0.31238 + Alpha virt. eigenvalues -- 0.34377 0.34909 0.35194 0.36362 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0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.149808 0.000000 + 2 H -0.074904 0.000000 + 3 H -0.074904 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + Electronic spatial extent (au): = 50.8709 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2156 Tot= 0.2156 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.2742 YY= -16.4389 ZZ= -18.7156 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.5354 YY= -0.6293 ZZ= -2.9060 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6208 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.5785 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.3613 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.6143 YYYY= -44.1491 ZZZZ= -51.4990 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.0503 XXZZ= -11.4089 YYZZ= -15.9596 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.954547620303D+00 E-N=-7.116481858369D+02 KE= 2.900072592276D+02 + Symmetry A1 KE= 2.396650040550D+02 + Symmetry A2 KE= 2.708362175376D-34 + Symmetry B1 KE= 2.432169876765D+01 + Symmetry B2 KE= 2.602055640496D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.802056 92.242739 + 2 (A1)--O -6.147251 13.252896 + 3 (B1)--O -4.250038 12.160849 + 4 (B2)--O -4.248561 12.207329 + 5 (A1)--O -4.247943 12.225509 + 6 (A1)--O -0.673388 1.083166 + 7 (B2)--O -0.455772 0.802950 + 8 (A1)--O -0.339257 1.028192 + 9 (B1)--V 0.007757 0.648839 + 10 (B2)--V 0.140511 0.482510 + 11 (A1)--V 0.177866 0.617893 + 12 (A1)--V 0.283169 0.568964 + 13 (B2)--V 0.312380 0.659061 + 14 (A1)--V 0.343769 0.583863 + 15 (A2)--V 0.349094 0.577104 + 16 (B1)--V 0.351935 0.578292 + 17 (A1)--V 0.363617 1.029363 + 18 (B1)--V 0.394723 1.320401 + 19 (B2)--V 0.437738 0.996400 + 20 (A1)--V 0.485836 0.966051 + 21 (A1)--V 0.618117 1.345318 + 22 (B2)--V 0.683300 1.129557 + 23 (A2)--V 0.922303 1.133457 + 24 (B2)--V 0.972337 1.245889 + 25 (B1)--V 0.978368 1.226163 + 26 (A1)--V 1.017535 1.274258 + 27 (B2)--V 1.129154 1.601498 + 28 (A1)--V 1.169556 1.780403 + 29 (A2)--V 1.183717 1.968454 + 30 (B1)--V 1.189077 1.929717 + 31 (A1)--V 1.203008 1.942803 + 32 (B1)--V 1.210742 1.545576 + 33 (B2)--V 1.331824 1.733723 + 34 (A1)--V 1.343674 1.762181 + 35 (B1)--V 1.432135 1.776639 + 36 (B2)--V 1.494926 1.835712 + 37 (A2)--V 1.510697 1.789082 + 38 (A1)--V 1.566219 2.241093 + 39 (A1)--V 1.650609 3.063393 + 40 (B2)--V 1.786771 3.099638 + 41 (A1)--V 2.407341 7.884062 + 42 (B1)--V 2.479571 8.779618 + 43 (A1)--V 2.666819 4.920575 + 44 (B2)--V 2.694827 6.270597 + 45 (B2)--V 3.040724 6.420867 + 46 (A2)--V 3.487943 3.727417 + 47 (A1)--V 3.495998 5.445954 + 48 (B2)--V 3.531798 3.898397 + 49 (A1)--V 3.638231 5.934564 + 50 (B1)--V 3.651909 3.897586 + 51 (B2)--V 3.762972 4.101179 + 52 (A2)--V 3.818078 4.252581 + 53 (B1)--V 3.818363 4.264888 + 54 (A1)--V 3.996379 4.515350 + 55 (A1)--V 4.179145 4.937955 + 56 (A2)--V 4.215059 4.641558 + 57 (B2)--V 4.218421 4.713326 + 58 (B1)--V 4.255244 4.696798 + 59 (B2)--V 4.329217 4.968172 + 60 (A1)--V 4.416614 4.884320 + 61 (B2)--V 4.848574 5.455007 + 62 (A1)--V 5.085662 5.963664 + Total kinetic energy from orbitals= 2.900072592276D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 06:29:51 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2Si1\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Si\X,1,1.\H,1,1.525616 + 61,2,45.67372696\H,1,1.52561661,2,45.67372696,3,180.,0\\Version=ES64L- + G09RevD.01\State=1-A1\HF=-290.0301814\MP2=-290.1395328\MP3=-290.160911 + 5\PUHF=-290.0301814\PMP2-0=-290.1395328\MP4SDQ=-290.1653755\CCSD=-290. + 1669895\CCSD(T)=-290.1706972\RMSD=3.194e-09\PG=C02V [C2(Si1),SGV(H2)]\ + \@ + + + The impersonal hand of government can + never replace the helping hand of a neighbor. + -- Hubert H. Humphrey + Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. + File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 06:29:51 2019. diff --git a/G09/Molecules/VTZ/SiH2_1A1.xyz b/G09/Molecules/VTZ/SiH2_1A1.xyz new file mode 100644 index 0000000..28709e2 --- /dev/null +++ b/G09/Molecules/VTZ/SiH2_1A1.xyz @@ -0,0 +1,8 @@ +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/G09/Molecules/VTZ/SiH2_3B1.inp b/G09/Molecules/VTZ/SiH2_3B1.inp new file mode 100644 index 0000000..9f27711 --- /dev/null +++ b/G09/Molecules/VTZ/SiH2_3B1.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/G09/Molecules/VTZ/SiH2_3B1.out b/G09/Molecules/VTZ/SiH2_3B1.out new file mode 100644 index 0000000..8a2013e --- /dev/null +++ b/G09/Molecules/VTZ/SiH2_3B1.out @@ -0,0 +1,3053 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH2_3B1.inp + Output=SiH2_3B1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193728.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193729. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 06:29:51 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.48656 + A 59.20731 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 28 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 06:29:51 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.276995 0.000000 0.761021 + 3 1 0 -1.276995 0.000000 0.761021 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 Si 0.000000 + 2 H 1.486563 0.000000 + 3 H 1.486563 2.553990 0.000000 + Stoichiometry H2Si(3) + Framework group C2V[C2(Si),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.095128 + 2 1 0 0.000000 1.276995 -0.665893 + 3 1 0 0.000000 -1.276995 -0.665893 + --------------------------------------------------------------------- + Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311 + Leave Link 202 at Wed Mar 27 06:29:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 76 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726 + 0.2549000000D+06 0.6238088535D-04 + 0.3819000000D+05 0.4845466693D-03 + 0.8690000000D+04 0.2539893209D-02 + 0.2462000000D+04 0.1056456546D-01 + 0.8048000000D+03 0.3680078696D-01 + 0.2913000000D+03 0.1072426597D+00 + 0.1136000000D+03 0.2473382989D+00 + 0.4675000000D+02 0.3897534068D+00 + 0.1982000000D+02 0.3006716394D+00 + 0.7708000000D+01 0.5650090631D-01 + 0.1402000000D+01 0.6226991515D-02 + Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.179765175726 + 0.2462000000D+04 -0.1752058729D-04 + 0.8048000000D+03 -0.2181197954D-03 + 0.2913000000D+03 -0.1903662287D-02 + 0.1136000000D+03 -0.1154945923D-01 + 0.4675000000D+02 -0.4976382836D-01 + 0.1982000000D+02 -0.9938072155D-01 + 0.7708000000D+01 0.9431175782D-01 + 0.3340000000D+01 0.5435385708D+00 + 0.1402000000D+01 0.4759770115D+00 + Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.179765175726 + 0.2462000000D+04 -0.1686141182D-05 + 0.8048000000D+03 0.4746598974D-05 + 0.1136000000D+03 0.2340735485D-03 + 0.4675000000D+02 0.9113181297D-03 + 0.1982000000D+02 0.4034121524D-02 + 0.7708000000D+01 -0.5457607873D-02 + 0.3340000000D+01 -0.7221273589D-01 + 0.1402000000D+01 -0.3182587179D+00 + 0.2070000000D+00 0.1142213504D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.179765175726 + 0.4387000000D+00 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.179765175726 + 0.7944000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.179765175726 + 0.4815000000D+03 0.2085549471D-02 + 0.1139000000D+03 0.1667619837D-01 + 0.3623000000D+02 0.7753893526D-01 + 0.1334000000D+02 0.2313987378D+00 + 0.5252000000D+01 0.4239367733D+00 + 0.2120000000D+01 0.4277947460D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.179765175726 + 0.1139000000D+03 -0.2184944274D-03 + 0.3623000000D+02 -0.4051387665D-03 + 0.1334000000D+02 -0.7285939736D-02 + 0.5252000000D+01 -0.5757615037D-02 + 0.2120000000D+01 -0.5337060557D-01 + 0.2528000000D+00 0.1015139649D+01 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.179765175726 + 0.8561000000D+00 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.179765175726 + 0.7889000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.179765175726 + 0.1590000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.179765175726 + 0.4810000000D+00 0.1000000000D+01 + Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.179765175726 + 0.3360000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.413170811704 -1.258356230081 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 2.413170811704 -1.258356230081 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.413170811704 -1.258356230081 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.413170811704 -1.258356230081 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.413170811704 -1.258356230081 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.413170811704 -1.258356230081 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -2.413170811704 -1.258356230081 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 20 S 1 bf 50 - 50 0.000000000000 -2.413170811704 -1.258356230081 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -2.413170811704 -1.258356230081 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -2.413170811704 -1.258356230081 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -2.413170811704 -1.258356230081 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -2.413170811704 -1.258356230081 + 0.1057000000D+01 0.1000000000D+01 + There are 29 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 13 symmetry adapted cartesian basis functions of B1 symmetry. + There are 20 symmetry adapted cartesian basis functions of B2 symmetry. + There are 25 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 12 symmetry adapted basis functions of B1 symmetry. + There are 18 symmetry adapted basis functions of B2 symmetry. + 62 basis functions, 129 primitive gaussians, 69 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 10.1744581641 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 06:29:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 62 RedAO= T EigKep= 6.62D-03 NBF= 25 7 12 18 + NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 12 18 + Leave Link 302 at Wed Mar 27 06:29:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 06:29:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -289.683357587544 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) + (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) + (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) + (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) + (B1) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) + (A1) (B2) (A1) + The electronic state of the initial guess is 3-B1. + Leave Link 401 at Wed Mar 27 06:29:52 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3934994. + IVT= 33899 IEndB= 33899 NGot= 33554432 MDV= 32531036 + LenX= 32531036 LenY= 32525834 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -289.990295939457 + DIIS: error= 5.51D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -289.990295939457 IErMin= 1 ErrMin= 5.51D-02 + ErrMax= 5.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-02 BMatP= 7.43D-02 + IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.241 Goal= None Shift= 0.000 + GapD= 0.241 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.36D-03 MaxDP=6.69D-02 OVMax= 8.95D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -290.003572991784 Delta-E= -0.013277052327 Rises=F Damp=T + DIIS: error= 2.67D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -290.003572991784 IErMin= 2 ErrMin= 2.67D-02 + ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.43D-02 + IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01 + Coeff-Com: -0.883D+00 0.188D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.647D+00 0.165D+01 + Gap= 0.214 Goal= None Shift= 0.000 + RMSDP=1.53D-03 MaxDP=3.38D-02 DE=-1.33D-02 OVMax= 4.16D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -290.019399257646 Delta-E= -0.015826265862 Rises=F Damp=F + DIIS: error= 7.47D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.019399257646 IErMin= 3 ErrMin= 7.47D-03 + ErrMax= 7.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-04 BMatP= 1.73D-02 + IDIUse=3 WtCom= 9.25D-01 WtEn= 7.47D-02 + Coeff-Com: -0.430D+00 0.861D+00 0.570D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.398D+00 0.796D+00 0.602D+00 + Gap= 0.217 Goal= None Shift= 0.000 + RMSDP=6.99D-04 MaxDP=1.81D-02 DE=-1.58D-02 OVMax= 2.52D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -290.021007052579 Delta-E= -0.001607794933 Rises=F Damp=F + DIIS: error= 3.67D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.021007052579 IErMin= 4 ErrMin= 3.67D-03 + ErrMax= 3.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 9.44D-04 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02 + Coeff-Com: -0.744D-01 0.141D+00-0.570D+00 0.150D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.717D-01 0.136D+00-0.549D+00 0.148D+01 + Gap= 0.217 Goal= None Shift= 0.000 + RMSDP=3.84D-04 MaxDP=8.26D-03 DE=-1.61D-03 OVMax= 1.89D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -290.021577798960 Delta-E= -0.000570746381 Rises=F Damp=F + DIIS: error= 1.33D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.021577798960 IErMin= 5 ErrMin= 1.33D-03 + ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.04D-04 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 + Coeff-Com: -0.177D-02 0.678D-02-0.561D-01-0.281D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.175D-02 0.669D-02-0.553D-01-0.277D+00 0.133D+01 + Gap= 0.217 Goal= None Shift= 0.000 + RMSDP=1.89D-04 MaxDP=5.15D-03 DE=-5.71D-04 OVMax= 8.86D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -290.021644414947 Delta-E= -0.000066615988 Rises=F Damp=F + DIIS: error= 1.67D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.021644414947 IErMin= 6 ErrMin= 1.67D-04 + ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 2.06D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 + Coeff-Com: 0.353D-02-0.694D-02 0.101D-01 0.148D-01-0.229D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.353D-02-0.693D-02 0.101D-01 0.147D-01-0.228D+00 0.121D+01 + Gap= 0.217 Goal= None Shift= 0.000 + RMSDP=2.20D-05 MaxDP=5.41D-04 DE=-6.66D-05 OVMax= 1.39D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -290.021645402822 Delta-E= -0.000000987875 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.021645402822 IErMin= 7 ErrMin= 2.74D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 3.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.340D-03 0.389D-03 0.473D-02 0.160D-01-0.652D-01 0.607D-01 + Coeff-Com: 0.984D+00 + Coeff: -0.340D-03 0.389D-03 0.473D-02 0.160D-01-0.652D-01 0.607D-01 + Coeff: 0.984D+00 + Gap= 0.217 Goal= None Shift= 0.000 + RMSDP=5.50D-06 MaxDP=1.81D-04 DE=-9.88D-07 OVMax= 2.25D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -290.021645439479 Delta-E= -0.000000036657 Rises=F Damp=F + DIIS: error= 4.52D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.021645439479 IErMin= 8 ErrMin= 4.52D-06 + ErrMax= 4.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-10 BMatP= 1.99D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.729D-04-0.101D-03-0.737D-03-0.314D-02 0.159D-01-0.575D-01 + Coeff-Com: -0.778D-01 0.112D+01 + Coeff: 0.729D-04-0.101D-03-0.737D-03-0.314D-02 0.159D-01-0.575D-01 + Coeff: -0.778D-01 0.112D+01 + Gap= 0.217 Goal= None Shift= 0.000 + RMSDP=1.49D-06 MaxDP=4.78D-05 DE=-3.67D-08 OVMax= 4.40D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -290.021645440682 Delta-E= -0.000000001204 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.021645440682 IErMin= 9 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 4.88D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.283D-04-0.544D-04 0.309D-04-0.188D-03 0.354D-03 0.258D-02 + Coeff-Com: -0.204D-01-0.792D-01 0.110D+01 + Coeff: 0.283D-04-0.544D-04 0.309D-04-0.188D-03 0.354D-03 0.258D-02 + Coeff: -0.204D-01-0.792D-01 0.110D+01 + Gap= 0.217 Goal= None Shift= 0.000 + RMSDP=2.97D-07 MaxDP=1.03D-05 DE=-1.20D-09 OVMax= 7.00D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -290.021645440724 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 2.42D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -290.021645440724 IErMin=10 ErrMin= 2.42D-07 + ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D-05-0.356D-05 0.496D-04 0.537D-04-0.364D-03 0.204D-02 + Coeff-Com: -0.677D-03-0.417D-01 0.939D-01 0.947D+00 + Coeff: 0.102D-05-0.356D-05 0.496D-04 0.537D-04-0.364D-03 0.204D-02 + Coeff: -0.677D-03-0.417D-01 0.939D-01 0.947D+00 + Gap= 0.217 Goal= None Shift= 0.000 + RMSDP=1.25D-07 MaxDP=4.44D-06 DE=-4.17D-11 OVMax= 2.17D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -290.021645440728 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 3.60D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -290.021645440728 IErMin=11 ErrMin= 3.60D-08 + ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-14 BMatP= 1.57D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D-05-0.214D-05-0.100D-04-0.139D-04 0.819D-04-0.264D-03 + Coeff-Com: 0.288D-03 0.876D-02-0.650D-01-0.801D-01 0.114D+01 + Coeff: 0.130D-05-0.214D-05-0.100D-04-0.139D-04 0.819D-04-0.264D-03 + Coeff: 0.288D-03 0.876D-02-0.650D-01-0.801D-01 0.114D+01 + Gap= 0.217 Goal= None Shift= 0.000 + RMSDP=1.32D-08 MaxDP=4.46D-07 DE=-4.21D-12 OVMax= 2.17D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -290.021645440728 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.85D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -290.021645440728 IErMin=12 ErrMin= 6.85D-09 + ErrMax= 6.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-15 BMatP= 3.92D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.662D-07-0.172D-06 0.412D-06 0.812D-06-0.149D-05-0.292D-04 + Coeff-Com: -0.235D-04 0.759D-03 0.746D-03-0.158D-01-0.659D-01 0.108D+01 + Coeff: 0.662D-07-0.172D-06 0.412D-06 0.812D-06-0.149D-05-0.292D-04 + Coeff: -0.235D-04 0.759D-03 0.746D-03-0.158D-01-0.659D-01 0.108D+01 + Gap= 0.217 Goal= None Shift= 0.000 + RMSDP=1.42D-09 MaxDP=2.31D-08 DE= 1.14D-13 OVMax= 5.54D-08 + + SCF Done: E(ROHF) = -290.021645441 A.U. after 12 cycles + NFock= 12 Conv=0.14D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.900087240737D+02 PE=-7.119976687516D+02 EE= 1.217928410731D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 06:29:53 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.20D-04 + Largest core mixing into a valence orbital is 8.48D-05 + Largest valence mixing into a core orbital is 3.41D-04 + Largest core mixing into a valence orbital is 7.83D-05 + Range of M.O.s used for correlation: 6 62 + NBasis= 62 NAE= 9 NBE= 7 NFC= 5 NFV= 0 + NROrb= 57 NOA= 4 NOB= 2 NVA= 53 NVB= 55 + Singles contribution to E2= -0.1208361298D-02 + Leave Link 801 at Wed Mar 27 06:29:54 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33242259 + LASXX= 88542 LTotXX= 88542 LenRXX= 183223 + LTotAB= 94681 MaxLAS= 395352 LenRXY= 0 + NonZer= 271765 LenScr= 786432 LnRSAI= 395352 + LnScr1= 1179648 LExtra= 0 Total= 2544655 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 2 LenV= 33242259 + LASXX= 46128 LTotXX= 46128 LenRXX= 88695 + LTotAB= 42567 MaxLAS= 197676 LenRXY= 0 + NonZer= 134823 LenScr= 720896 LnRSAI= 197676 + LnScr1= 720896 LExtra= 0 Total= 1728163 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8190045829D-02 E2= -0.1415484674D-01 + alpha-beta T2 = 0.3257637487D-01 E2= -0.7527610449D-01 + beta-beta T2 = 0.5728809503D-03 E2= -0.1162186773D-02 + ANorm= 0.1021008332D+01 + E2 = -0.9180149931D-01 EUMP2 = -0.29011344694004D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.29002164544D+03 E(PMP2)= -0.29011344694D+03 + Leave Link 804 at Wed Mar 27 06:29:55 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3855107. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.19472036D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0905104D-02 conv= 1.00D-05. + RLE energy= -0.0898117051 + E3= -0.17458950D-01 EROMP3= -0.29013090589D+03 + E4(SDQ)= -0.34727432D-02 ROMP4(SDQ)= -0.29013437863D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.89766923E-01 E(Corr)= -290.11141236 + NORM(A)= 0.10199272D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.7671287D-01 conv= 1.00D-05. + RLE energy= -0.0920358729 + DE(Corr)= -0.10686891 E(CORR)= -290.12851435 Delta=-1.71D-02 + NORM(A)= 0.10211058D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.6097378D-01 conv= 1.00D-05. + RLE energy= -0.1027660194 + DE(Corr)= -0.10746037 E(CORR)= -290.12910581 Delta=-5.91D-04 + NORM(A)= 0.10280354D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.2850576D-02 conv= 1.00D-05. + RLE energy= -0.1153674483 + DE(Corr)= -0.11055850 E(CORR)= -290.13220394 Delta=-3.10D-03 + NORM(A)= 0.10392520D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2186514D-02 conv= 1.00D-05. + RLE energy= -0.1144744206 + DE(Corr)= -0.11431518 E(CORR)= -290.13596063 Delta=-3.76D-03 + NORM(A)= 0.10385925D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.4847950D-03 conv= 1.00D-05. + RLE energy= -0.1139277585 + DE(Corr)= -0.11408074 E(CORR)= -290.13572618 Delta= 2.34D-04 + NORM(A)= 0.10381246D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.7230676D-04 conv= 1.00D-05. + RLE energy= -0.1139430319 + DE(Corr)= -0.11393287 E(CORR)= -290.13557832 Delta= 1.48D-04 + NORM(A)= 0.10381473D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.9376938D-04 conv= 1.00D-05. + RLE energy= -0.1139358077 + DE(Corr)= -0.11393786 E(CORR)= -290.13558330 Delta=-4.98D-06 + NORM(A)= 0.10381381D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.1512679D-05 conv= 1.00D-05. + RLE energy= -0.1139359661 + DE(Corr)= -0.11393581 E(CORR)= -290.13558125 Delta= 2.04D-06 + NORM(A)= 0.10381384D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.6632650D-05 conv= 1.00D-05. + RLE energy= -0.1139360469 + DE(Corr)= -0.11393602 E(CORR)= -290.13558146 Delta=-2.02D-07 + NORM(A)= 0.10381386D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.2511851D-06 conv= 1.00D-05. + RLE energy= -0.1139360724 + DE(Corr)= -0.11393605 E(CORR)= -290.13558149 Delta=-3.58D-08 + NORM(A)= 0.10381387D+01 + CI/CC converged in 11 iterations to DelEn=-3.58D-08 Conv= 1.00D-07 ErrA1= 6.25D-06 Conv= 1.00D-05 + Largest amplitude= 4.87D-02 + Time for triples= 22.25 seconds. + T4(CCSD)= -0.32580599D-02 + T5(CCSD)= 0.77479281D-04 + CCSD(T)= -0.29013876207D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 06:32:01 2019, MaxMem= 33554432 cpu: 25.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) + (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) + (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) + (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) + (B1) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) + (A1) (B2) (A1) + The electronic state is 3-B1. + Alpha occ. eigenvalues -- -68.80075 -6.15034 -4.26167 -4.25807 -4.25024 + Alpha occ. eigenvalues -- -0.72731 -0.51493 -0.39047 -0.30416 + Alpha virt. 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0.384312 + 2 H 0.384312 0.637433 -0.010408 + 3 H 0.384312 -0.010408 0.637433 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 Si 1.961891 -0.024011 -0.024011 + 2 H -0.024011 0.059279 0.007796 + 3 H -0.024011 0.007796 0.059279 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.022674 1.913870 + 2 H -0.011337 0.043065 + 3 H -0.011337 0.043065 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 2.000000 + Electronic spatial extent (au): = 50.2213 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.1154 Tot= 0.1154 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.5924 YY= -15.3145 ZZ= -15.1090 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.9205 YY= 0.3575 ZZ= 0.5630 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6227 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.7847 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.7100 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -33.1043 YYYY= -44.3161 ZZZZ= -32.6276 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.2492 XXZZ= -11.1116 YYZZ= -12.4288 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.017445816410D+01 E-N=-7.119976688247D+02 KE= 2.900087240737D+02 + Symmetry A1 KE= 2.385771301311D+02 + Symmetry A2 KE= 8.412372963465D-34 + Symmetry B1 KE= 2.534194642638D+01 + Symmetry B2 KE= 2.608964751616D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.800750 92.241649 + 2 (A1)--O -6.150341 13.245095 + 3 (B2)--O -4.261670 12.202841 + 4 (A1)--O -4.258072 12.194929 + 5 (B1)--O -4.250244 12.203300 + 6 (A1)--O -0.727310 1.049869 + 7 (B2)--O -0.514935 0.841983 + 8 (A1)--O -0.390467 1.114044 + 9 (B1)--O -0.304155 0.935347 + 10 (A1)--V 0.137130 0.609611 + 11 (B2)--V 0.145665 0.431849 + 12 (A1)--V 0.250769 0.627157 + 13 (B2)--V 0.296244 0.643324 + 14 (A2)--V 0.309476 0.582537 + 15 (A1)--V 0.310913 0.586658 + 16 (B1)--V 0.313753 0.583087 + 17 (A1)--V 0.339412 0.995643 + 18 (B1)--V 0.359004 1.062509 + 19 (B2)--V 0.434213 0.963034 + 20 (A1)--V 0.443494 0.924988 + 21 (A1)--V 0.593746 1.257135 + 22 (B2)--V 0.726671 1.376020 + 23 (B2)--V 0.863097 1.088479 + 24 (B1)--V 0.939283 1.200030 + 25 (A2)--V 0.949331 1.183836 + 26 (A1)--V 1.085124 1.440301 + 27 (B2)--V 1.138335 1.662798 + 28 (A1)--V 1.147696 1.696761 + 29 (A1)--V 1.162213 1.863614 + 30 (B1)--V 1.163651 1.938195 + 31 (A2)--V 1.170058 1.944042 + 32 (B1)--V 1.186792 1.537259 + 33 (A1)--V 1.280527 1.636015 + 34 (B2)--V 1.334718 1.782367 + 35 (A1)--V 1.415875 1.848408 + 36 (B1)--V 1.452884 1.806141 + 37 (A2)--V 1.498317 1.788908 + 38 (B2)--V 1.616534 1.935516 + 39 (A1)--V 1.662338 3.688352 + 40 (B2)--V 1.768851 3.118470 + 41 (A1)--V 2.381333 8.148200 + 42 (B1)--V 2.469631 8.731469 + 43 (B2)--V 2.605104 5.757080 + 44 (A1)--V 2.729772 4.718352 + 45 (B2)--V 3.184747 7.119076 + 46 (A1)--V 3.415463 6.935679 + 47 (A2)--V 3.483429 3.757193 + 48 (B2)--V 3.532912 3.828483 + 49 (A1)--V 3.602018 4.266913 + 50 (B1)--V 3.608507 3.899481 + 51 (A1)--V 3.781580 4.400809 + 52 (B1)--V 3.821966 4.270396 + 53 (A2)--V 3.846542 4.329170 + 54 (B2)--V 3.926307 4.472036 + 55 (B2)--V 4.170887 4.771196 + 56 (B1)--V 4.210070 4.661441 + 57 (A1)--V 4.222572 4.836238 + 58 (A2)--V 4.245877 4.687403 + 59 (B2)--V 4.344972 4.812928 + 60 (A1)--V 4.383443 5.030035 + 61 (B2)--V 4.946025 5.670967 + 62 (A1)--V 4.972139 5.748727 + Total kinetic energy from orbitals= 2.920581152480D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 1.05433 -468.50459 -167.17408 -156.27631 + 2 H(1) 0.01997 44.63585 15.92718 14.88892 + 3 H(1) 0.01997 44.63585 15.92718 14.88892 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.060055 -1.367833 0.307778 + 2 Atom -0.006835 0.012733 -0.005898 + 3 Atom -0.006835 0.012733 -0.005898 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.027923 + 3 Atom 0.000000 0.000000 0.027923 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.3678 145.105 51.777 48.402 0.0000 1.0000 0.0000 + 1 Si(29) Bbb 0.3078 -32.650 -11.650 -10.891 0.0000 0.0000 1.0000 + Bcc 1.0601 -112.455 -40.127 -37.511 1.0000 0.0000 0.0000 + + Baa -0.0260 -13.882 -4.953 -4.631 0.0000 0.5846 0.8113 + 2 H(1) Bbb -0.0068 -3.647 -1.301 -1.216 1.0000 0.0000 0.0000 + Bcc 0.0329 17.529 6.255 5.847 0.0000 0.8113 -0.5846 + + Baa -0.0260 -13.882 -4.953 -4.631 0.0000 -0.5846 0.8113 + 3 H(1) Bbb -0.0068 -3.647 -1.301 -1.216 1.0000 0.0000 0.0000 + Bcc 0.0329 17.529 6.255 5.847 0.0000 0.8113 0.5846 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2Si1(3)\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\Si\X,1,1.\H,1,1.486 + 56291,2,59.20730743\H,1,1.48656291,2,59.20730743,3,180.,0\\Version=ES6 + 4L-G09RevD.01\State=3-B1\HF=-290.0216454\MP2=-290.1134469\MP3=-290.130 + 9059\PUHF=-290.0216454\PMP2-0=-290.1134469\MP4SDQ=-290.1343786\CCSD=-2 + 90.1355815\CCSD(T)=-290.1387621\RMSD=1.420e-09\PG=C02V [C2(Si1),SGV(H2 + )]\\@ + + + The mind is not a vessel to be filled but a fire to be kindled. + -- Plutarch + Job cpu time: 0 days 0 hours 0 minutes 28.8 seconds. + File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 06:32:02 2019. diff --git a/G09/Molecules/VTZ/SiH2_3B1.xyz b/G09/Molecules/VTZ/SiH2_3B1.xyz new file mode 100644 index 0000000..f168c72 --- /dev/null +++ b/G09/Molecules/VTZ/SiH2_3B1.xyz @@ -0,0 +1,8 @@ +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/G09/Molecules/VTZ/SiH3.inp b/G09/Molecules/VTZ/SiH3.inp new file mode 100644 index 0000000..7d51109 --- /dev/null +++ b/G09/Molecules/VTZ/SiH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/G09/Molecules/VTZ/SiH3.out b/G09/Molecules/VTZ/SiH3.out new file mode 100644 index 0000000..5d03d1a --- /dev/null +++ b/G09/Molecules/VTZ/SiH3.out @@ -0,0 +1,4130 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH3.inp + Output=SiH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193769.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193770. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 06:32:02 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Si + X 1 1. + H 1 R 2 BETA + H 1 R 2 BETA 3 120. 0 + H 1 R 2 BETA 3 -120. 0 + Variables: + R 1.48481 + BETA 107.8909 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 28 1 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.413007 0.000000 -0.456141 + 3 1 0 -0.706504 -1.223700 -0.456141 + 4 1 0 -0.706504 1.223700 -0.456141 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 Si 0.000000 + 2 H 1.484808 0.000000 + 3 H 1.484808 2.447400 0.000000 + 4 H 1.484808 2.447400 2.447400 0.000000 + Stoichiometry H3Si(2) + Framework group C3V[C3(Si),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.080495 + 2 1 0 0.000000 1.413007 -0.375646 + 3 1 0 1.223700 -0.706504 -0.375646 + 4 1 0 -1.223700 -0.706504 -0.375646 + --------------------------------------------------------------------- + Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163 + Leave Link 202 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 84 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914 + 0.2549000000D+06 0.6238088535D-04 + 0.3819000000D+05 0.4845466693D-03 + 0.8690000000D+04 0.2539893209D-02 + 0.2462000000D+04 0.1056456546D-01 + 0.8048000000D+03 0.3680078696D-01 + 0.2913000000D+03 0.1072426597D+00 + 0.1136000000D+03 0.2473382989D+00 + 0.4675000000D+02 0.3897534068D+00 + 0.1982000000D+02 0.3006716394D+00 + 0.7708000000D+01 0.5650090631D-01 + 0.1402000000D+01 0.6226991515D-02 + Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914 + 0.2462000000D+04 -0.1752058729D-04 + 0.8048000000D+03 -0.2181197954D-03 + 0.2913000000D+03 -0.1903662287D-02 + 0.1136000000D+03 -0.1154945923D-01 + 0.4675000000D+02 -0.4976382836D-01 + 0.1982000000D+02 -0.9938072155D-01 + 0.7708000000D+01 0.9431175782D-01 + 0.3340000000D+01 0.5435385708D+00 + 0.1402000000D+01 0.4759770115D+00 + Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914 + 0.2462000000D+04 -0.1686141182D-05 + 0.8048000000D+03 0.4746598974D-05 + 0.1136000000D+03 0.2340735485D-03 + 0.4675000000D+02 0.9113181297D-03 + 0.1982000000D+02 0.4034121524D-02 + 0.7708000000D+01 -0.5457607873D-02 + 0.3340000000D+01 -0.7221273589D-01 + 0.1402000000D+01 -0.3182587179D+00 + 0.2070000000D+00 0.1142213504D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914 + 0.4387000000D+00 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.152114449914 + 0.7944000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.152114449914 + 0.4815000000D+03 0.2085549471D-02 + 0.1139000000D+03 0.1667619837D-01 + 0.3623000000D+02 0.7753893526D-01 + 0.1334000000D+02 0.2313987378D+00 + 0.5252000000D+01 0.4239367733D+00 + 0.2120000000D+01 0.4277947460D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.152114449914 + 0.1139000000D+03 -0.2184944274D-03 + 0.3623000000D+02 -0.4051387665D-03 + 0.1334000000D+02 -0.7285939736D-02 + 0.5252000000D+01 -0.5757615037D-02 + 0.2120000000D+01 -0.5337060557D-01 + 0.2528000000D+00 0.1015139649D+01 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.152114449914 + 0.8561000000D+00 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.152114449914 + 0.7889000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.152114449914 + 0.1590000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.152114449914 + 0.4810000000D+00 0.1000000000D+01 + Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.152114449914 + 0.3360000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.670196653469 -0.709867432932 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 2.670196653469 -0.709867432932 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.670196653469 -0.709867432932 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.670196653469 -0.709867432932 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.670196653469 -0.709867432932 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.670196653469 -0.709867432932 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 49 - 49 2.312458135004 -1.335098326734 -0.709867432932 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 20 S 1 bf 50 - 50 2.312458135004 -1.335098326734 -0.709867432932 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 51 - 51 2.312458135004 -1.335098326734 -0.709867432932 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 52 - 54 2.312458135004 -1.335098326734 -0.709867432932 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 55 - 57 2.312458135004 -1.335098326734 -0.709867432932 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 24 D 1 bf 58 - 62 2.312458135004 -1.335098326734 -0.709867432932 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 25 S 3 bf 63 - 63 -2.312458135004 -1.335098326734 -0.709867432932 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 26 S 1 bf 64 - 64 -2.312458135004 -1.335098326734 -0.709867432932 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 27 S 1 bf 65 - 65 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 66 - 68 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 29 P 1 bf 69 - 71 -2.312458135004 -1.335098326734 -0.709867432932 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 30 D 1 bf 72 - 76 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1057000000D+01 0.1000000000D+01 + There are 53 symmetry adapted cartesian basis functions of A' symmetry. + There are 31 symmetry adapted cartesian basis functions of A" symmetry. + There are 47 symmetry adapted basis functions of A' symmetry. + There are 29 symmetry adapted basis functions of A" symmetry. + 76 basis functions, 146 primitive gaussians, 84 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 15.6172260609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 76 RedAO= T EigKep= 4.14D-03 NBF= 47 29 + NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 + Leave Link 302 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -290.366257374773 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) + (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) + (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) + (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) + (A1) + The electronic state of the initial guess is 2-A1. + Leave Link 401 at Wed Mar 27 06:32:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6503314. + IVT= 41070 IEndB= 41070 NGot= 33554432 MDV= 29203027 + LenX= 29203027 LenY= 29195530 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -290.605858581725 + DIIS: error= 4.99D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -290.605858581725 IErMin= 1 ErrMin= 4.99D-02 + ErrMax= 4.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-02 BMatP= 7.98D-02 + IDIUse=3 WtCom= 5.01D-01 WtEn= 4.99D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.266 Goal= None Shift= 0.000 + GapD= 0.266 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.68D-03 MaxDP=7.25D-02 OVMax= 1.11D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -290.620435156913 Delta-E= -0.014576575188 Rises=F Damp=T + DIIS: error= 2.46D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -290.620435156913 IErMin= 2 ErrMin= 2.46D-02 + ErrMax= 2.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 7.98D-02 + IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01 + Coeff-Com: -0.941D+00 0.194D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.709D+00 0.171D+01 + Gap= 0.240 Goal= None Shift= 0.000 + RMSDP=1.54D-03 MaxDP=4.21D-02 DE=-1.46D-02 OVMax= 4.08D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -290.637125468783 Delta-E= -0.016690311870 Rises=F Damp=F + DIIS: error= 5.31D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.637125468783 IErMin= 3 ErrMin= 5.31D-03 + ErrMax= 5.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-04 BMatP= 1.95D-02 + IDIUse=3 WtCom= 9.47D-01 WtEn= 5.31D-02 + Coeff-Com: -0.386D+00 0.756D+00 0.629D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.365D+00 0.716D+00 0.649D+00 + Gap= 0.243 Goal= None Shift= 0.000 + RMSDP=6.44D-04 MaxDP=2.53D-02 DE=-1.67D-02 OVMax= 3.55D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -290.638292679997 Delta-E= -0.001167211213 Rises=F Damp=F + DIIS: error= 2.43D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.638292679997 IErMin= 4 ErrMin= 2.43D-03 + ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.65D-04 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 + Coeff-Com: -0.593D-01 0.112D+00-0.526D+00 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.579D-01 0.110D+00-0.513D+00 0.146D+01 + Gap= 0.243 Goal= None Shift= 0.000 + RMSDP=2.50D-04 MaxDP=8.32D-03 DE=-1.17D-03 OVMax= 2.27D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -290.638659965466 Delta-E= -0.000367285469 Rises=F Damp=F + DIIS: error= 7.86D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.638659965466 IErMin= 5 ErrMin= 7.86D-04 + ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.20D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 + Coeff-Com: -0.440D-02 0.110D-01-0.953D-01-0.154D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.437D-02 0.109D-01-0.945D-01-0.153D+00 0.124D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.17D-04 MaxDP=3.50D-03 DE=-3.67D-04 OVMax= 8.98D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -290.638696275302 Delta-E= -0.000036309836 Rises=F Damp=F + DIIS: error= 7.05D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.638696275302 IErMin= 6 ErrMin= 7.05D-05 + ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.17D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.140D-02-0.271D-02 0.497D-02 0.136D-01-0.186D+00 0.117D+01 + Coeff: 0.140D-02-0.271D-02 0.497D-02 0.136D-01-0.186D+00 0.117D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=2.72D-04 DE=-3.63D-05 OVMax= 8.50D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -290.638696696821 Delta-E= -0.000000421519 Rises=F Damp=F + DIIS: error= 4.07D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.638696696821 IErMin= 7 ErrMin= 4.07D-06 + ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 1.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.246D-03 0.342D-03 0.264D-02 0.728D-02-0.476D-01 0.130D+00 + Coeff-Com: 0.908D+00 + Coeff: -0.246D-03 0.342D-03 0.264D-02 0.728D-02-0.476D-01 0.130D+00 + Coeff: 0.908D+00 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.70D-06 MaxDP=6.10D-05 DE=-4.22D-07 OVMax= 8.00D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -290.638696701556 Delta-E= -0.000000004735 Rises=F Damp=F + DIIS: error= 1.49D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.638696701556 IErMin= 8 ErrMin= 1.49D-06 + ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 3.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.720D-04-0.103D-03-0.491D-03-0.172D-02 0.903D-02-0.345D-01 + Coeff-Com: -0.984D-01 0.113D+01 + Coeff: 0.720D-04-0.103D-03-0.491D-03-0.172D-02 0.903D-02-0.345D-01 + Coeff: -0.984D-01 0.113D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=4.86D-07 MaxDP=1.20D-05 DE=-4.73D-09 OVMax= 2.80D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -290.638696701880 Delta-E= -0.000000000325 Rises=F Damp=F + DIIS: error= 2.95D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.638696701880 IErMin= 9 ErrMin= 2.95D-07 + ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 1.08D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.183D-05-0.127D-05 0.125D-03 0.267D-04-0.222D-03-0.222D-03 + Coeff-Com: -0.314D-02-0.113D+00 0.112D+01 + Coeff: -0.183D-05-0.127D-05 0.125D-03 0.267D-04-0.222D-03-0.222D-03 + Coeff: -0.314D-02-0.113D+00 0.112D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=6.85D-06 DE=-3.25D-10 OVMax= 4.43D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -290.638696701887 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 3.39D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -290.638696701887 IErMin=10 ErrMin= 3.39D-08 + ErrMax= 3.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-14 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-05 0.202D-05 0.316D-05 0.344D-04-0.152D-03 0.968D-03 + Coeff-Com: 0.212D-02-0.258D-01-0.172D-01 0.104D+01 + Coeff: -0.119D-05 0.202D-05 0.316D-05 0.344D-04-0.152D-03 0.968D-03 + Coeff: 0.212D-02-0.258D-01-0.172D-01 0.104D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=2.06D-08 MaxDP=9.35D-07 DE=-6.71D-12 OVMax= 3.22D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -290.638696701889 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 8.73D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -290.638696701889 IErMin=11 ErrMin= 8.73D-09 + ErrMax= 8.73D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-15 BMatP= 5.51D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-06 0.359D-06-0.313D-05-0.166D-05-0.441D-05 0.308D-04 + Coeff-Com: 0.162D-03 0.251D-02-0.315D-01-0.494D-01 0.108D+01 + Coeff: -0.117D-06 0.359D-06-0.313D-05-0.166D-05-0.441D-05 0.308D-04 + Coeff: 0.162D-03 0.251D-02-0.315D-01-0.494D-01 0.108D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=3.39D-09 MaxDP=1.46D-07 DE=-1.36D-12 OVMax= 1.01D-07 + + SCF Done: E(ROHF) = -290.638696702 A.U. after 11 cycles + NFock= 11 Conv=0.34D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 2.906271903251D+02 PE=-7.241566649297D+02 EE= 1.272735518419D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 06:32:04 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.19D-04 + Largest core mixing into a valence orbital is 7.86D-05 + Largest valence mixing into a core orbital is 3.29D-04 + Largest core mixing into a valence orbital is 7.65D-05 + Range of M.O.s used for correlation: 6 76 + NBasis= 76 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 71 NOA= 4 NOB= 3 NVA= 67 NVB= 68 + Singles contribution to E2= -0.1005234342D-02 + Leave Link 801 at Wed Mar 27 06:32:04 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33202532 + LASXX= 340636 LTotXX= 340636 LenRXX= 698140 + LTotAB= 357504 MaxLAS= 762540 LenRXY= 0 + NonZer= 1038776 LenScr= 2162688 LnRSAI= 762540 + LnScr1= 1572864 LExtra= 0 Total= 5196232 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33202532 + LASXX= 257398 LTotXX= 257398 LenRXX= 497532 + LTotAB= 240134 MaxLAS= 571905 LenRXY= 0 + NonZer= 754930 LenScr= 1572864 LnRSAI= 571905 + LnScr1= 1441792 LExtra= 0 Total= 4084093 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5587664893D-02 E2= -0.1039948750D-01 + alpha-beta T2 = 0.4189912277D-01 E2= -0.1029461000D+00 + beta-beta T2 = 0.1737218486D-02 E2= -0.3571331832D-02 + ANorm= 0.1024756730D+01 + E2 = -0.1179221537D+00 EUMP2 = -0.29075661885562D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.29063869670D+03 E(PMP2)= -0.29075661886D+03 + Leave Link 804 at Wed Mar 27 06:32:06 2019, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6463754. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.23638511D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5974477D-02 conv= 1.00D-05. + RLE energy= -0.1155279063 + E3= -0.21210179D-01 EROMP3= -0.29077782903D+03 + E4(SDQ)= -0.40190367D-02 ROMP4(SDQ)= -0.29078184807D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11547775 E(Corr)= -290.75417445 + NORM(A)= 0.10235579D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.1321996D-01 conv= 1.00D-05. + RLE energy= -0.1183739782 + DE(Corr)= -0.13628004 E(CORR)= -290.77497675 Delta=-2.08D-02 + NORM(A)= 0.10249445D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.9278415D-01 conv= 1.00D-05. + RLE energy= -0.1306252842 + DE(Corr)= -0.13701420 E(CORR)= -290.77571091 Delta=-7.34D-04 + NORM(A)= 0.10320561D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0258685D-01 conv= 1.00D-05. + RLE energy= -0.1445522270 + DE(Corr)= -0.14038929 E(CORR)= -290.77908599 Delta=-3.38D-03 + NORM(A)= 0.10425412D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.5011635D-03 conv= 1.00D-05. + RLE energy= -0.1440976442 + DE(Corr)= -0.14430849 E(CORR)= -290.78300519 Delta=-3.92D-03 + NORM(A)= 0.10423612D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.0771913D-03 conv= 1.00D-05. + RLE energy= -0.1442472057 + DE(Corr)= -0.14420181 E(CORR)= -290.78289851 Delta= 1.07D-04 + NORM(A)= 0.10425408D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.5179887D-04 conv= 1.00D-05. + RLE energy= -0.1442542374 + DE(Corr)= -0.14424810 E(CORR)= -290.78294481 Delta=-4.63D-05 + NORM(A)= 0.10425541D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.4591299D-04 conv= 1.00D-05. + RLE energy= -0.1442489585 + DE(Corr)= -0.14425019 E(CORR)= -290.78294689 Delta=-2.08D-06 + NORM(A)= 0.10425485D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.8618268D-05 conv= 1.00D-05. + RLE energy= -0.1442486423 + DE(Corr)= -0.14424888 E(CORR)= -290.78294559 Delta= 1.30D-06 + NORM(A)= 0.10425484D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.5980137D-05 conv= 1.00D-05. + RLE energy= -0.1442491510 + DE(Corr)= -0.14424890 E(CORR)= -290.78294560 Delta=-1.23D-08 + NORM(A)= 0.10425493D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.9654159D-06 conv= 1.00D-05. + RLE energy= -0.1442492269 + DE(Corr)= -0.14424917 E(CORR)= -290.78294587 Delta=-2.77D-07 + NORM(A)= 0.10425494D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.3182093D-06 conv= 1.00D-05. + RLE energy= -0.1442492209 + DE(Corr)= -0.14424922 E(CORR)= -290.78294592 Delta=-4.52D-08 + NORM(A)= 0.10425494D+01 + CI/CC converged in 12 iterations to DelEn=-4.52D-08 Conv= 1.00D-07 ErrA1= 3.32D-06 Conv= 1.00D-05 + Largest amplitude= 3.16D-02 + Time for triples= 22.76 seconds. + T4(CCSD)= -0.36063746D-02 + T5(CCSD)= 0.79761225D-04 + CCSD(T)= -0.29078647253D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 06:34:12 2019, MaxMem= 33554432 cpu: 29.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) + (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) + (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) + (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) + (A1) + The electronic state is 2-A1. + Alpha occ. eigenvalues -- -68.78882 -6.13819 -4.25039 -4.24102 -4.24102 + Alpha occ. eigenvalues -- -0.72919 -0.49606 -0.49606 -0.33569 + Alpha virt. eigenvalues -- 0.14650 0.14650 0.16205 0.26399 0.30195 + Alpha virt. eigenvalues -- 0.30195 0.32341 0.32341 0.35546 0.43647 + Alpha virt. eigenvalues -- 0.43647 0.45368 0.55453 0.73600 0.73600 + Alpha virt. eigenvalues -- 0.83731 0.89731 0.89731 1.01192 1.08949 + Alpha virt. eigenvalues -- 1.08949 1.16035 1.16035 1.16849 1.23535 + Alpha virt. eigenvalues -- 1.23535 1.34220 1.43905 1.45009 1.45009 + Alpha virt. eigenvalues -- 1.57225 1.57225 1.59461 1.62614 1.79775 + Alpha virt. eigenvalues -- 1.79775 2.45336 2.63005 2.63005 2.79536 + Alpha virt. eigenvalues -- 3.12992 3.12992 3.43609 3.47634 3.47634 + Alpha virt. eigenvalues -- 3.63403 3.63403 3.63665 3.73671 3.83385 + Alpha virt. eigenvalues -- 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52 4PX 0.00177 0.00089 0.00088 0.00001 + 53 4PY 0.00064 0.00032 0.00032 0.00000 + 54 4PZ 0.00046 0.00032 0.00014 0.00018 + 55 5PX 0.00551 0.00275 0.00276 0.00000 + 56 5PY 0.00329 0.00164 0.00164 0.00000 + 57 5PZ 0.00374 0.00338 0.00036 0.00303 + 58 6D 0 0.00010 0.00007 0.00003 0.00004 + 59 6D+1 0.00013 0.00010 0.00004 0.00006 + 60 6D-1 0.00005 0.00003 0.00001 0.00002 + 61 6D+2 0.00018 0.00009 0.00009 0.00000 + 62 6D-2 0.00022 0.00011 0.00011 0.00000 + 63 4 H 1S 0.23665 0.12042 0.11623 0.00418 + 64 2S 0.53743 0.27240 0.26503 0.00737 + 65 3S 0.24852 0.12480 0.12372 0.00109 + 66 4PX 0.00177 0.00089 0.00088 0.00001 + 67 4PY 0.00064 0.00032 0.00032 0.00000 + 68 4PZ 0.00046 0.00032 0.00014 0.00018 + 69 5PX 0.00551 0.00275 0.00276 0.00000 + 70 5PY 0.00329 0.00164 0.00164 0.00000 + 71 5PZ 0.00374 0.00338 0.00036 0.00303 + 72 6D 0 0.00010 0.00007 0.00003 0.00004 + 73 6D+1 0.00013 0.00010 0.00004 0.00006 + 74 6D-1 0.00005 0.00003 0.00001 0.00002 + 75 6D+2 0.00018 0.00009 0.00009 0.00000 + 76 6D-2 0.00022 0.00011 0.00011 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 Si 12.688291 0.398535 0.398535 0.398535 + 2 H 0.398535 0.661132 -0.010483 -0.010483 + 3 H 0.398535 -0.010483 0.661132 -0.010483 + 4 H 0.398535 -0.010483 -0.010483 0.661132 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 Si 1.012529 -0.020137 -0.020137 -0.020137 + 2 H -0.020137 0.026909 0.004594 0.004594 + 3 H -0.020137 0.004594 0.026909 0.004594 + 4 H -0.020137 0.004594 0.004594 0.026909 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.116104 0.952120 + 2 H -0.038701 0.015960 + 3 H -0.038701 0.015960 + 4 H -0.038701 0.015960 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 1.000000 + Electronic spatial extent (au): = 59.5189 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0338 Tot= 0.0338 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.2085 YY= -16.2085 ZZ= -16.3988 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0635 YY= 0.0635 ZZ= -0.1269 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -1.0793 ZZZ= -1.7708 XYY= 0.0000 + XXY= 1.0793 XXZ= 0.5363 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.5363 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -43.9080 YYYY= -43.9080 ZZZZ= -32.8803 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1675 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.6360 XXZZ= -12.6994 YYZZ= -12.6994 + XXYZ= 0.1675 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.561722606086D+01 E-N=-7.241566649413D+02 KE= 2.906271903251D+02 + Symmetry A' KE= 2.645587581186D+02 + Symmetry A" KE= 2.606843220652D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.788824 92.240848 + 2 (A1)--O -6.138191 13.241204 + 3 (E)--O -4.250391 12.198984 + 4 (E)--O -4.241018 12.198984 + 5 (A1)--O -4.241018 12.194083 + 6 (A1)--O -0.729191 1.058483 + 7 (E)--O -0.496065 0.835232 + 8 (E)--O -0.496065 0.835232 + 9 (A1)--O -0.335693 1.021092 + 10 (E)--V 0.146503 0.432156 + 11 (E)--V 0.146503 0.432156 + 12 (A1)--V 0.162051 0.692507 + 13 (A1)--V 0.263991 0.557254 + 14 (E)--V 0.301952 0.643920 + 15 (E)--V 0.301952 0.643920 + 16 (E)--V 0.323409 0.579865 + 17 (E)--V 0.323409 0.579865 + 18 (A1)--V 0.355457 1.043787 + 19 (E)--V 0.436475 0.967611 + 20 (E)--V 0.436475 0.967611 + 21 (A1)--V 0.453679 0.730588 + 22 (A1)--V 0.554531 1.472481 + 23 (E)--V 0.736002 1.309521 + 24 (E)--V 0.736002 1.309521 + 25 (A2)--V 0.837306 1.056652 + 26 (E)--V 0.897307 1.144834 + 27 (E)--V 0.897307 1.144834 + 28 (A1)--V 1.011923 1.289740 + 29 (E)--V 1.089495 1.470528 + 30 (E)--V 1.089495 1.470528 + 31 (E)--V 1.160350 1.820200 + 32 (E)--V 1.160350 1.820200 + 33 (A1)--V 1.168495 1.817392 + 34 (E)--V 1.235348 1.763247 + 35 (E)--V 1.235348 1.763247 + 36 (A1)--V 1.342204 1.739064 + 37 (A1)--V 1.439052 1.820279 + 38 (E)--V 1.450086 1.766356 + 39 (E)--V 1.450086 1.766356 + 40 (E)--V 1.572250 1.885095 + 41 (E)--V 1.572250 1.885095 + 42 (A2)--V 1.594608 1.906355 + 43 (A1)--V 1.626141 3.730350 + 44 (E)--V 1.797747 3.161446 + 45 (E)--V 1.797747 3.161446 + 46 (A1)--V 2.453358 8.515917 + 47 (E)--V 2.630046 5.712156 + 48 (E)--V 2.630046 5.712156 + 49 (A1)--V 2.795361 4.360837 + 50 (E)--V 3.129921 7.090032 + 51 (E)--V 3.129921 7.090032 + 52 (A2)--V 3.436088 3.710780 + 53 (E)--V 3.476340 3.748539 + 54 (E)--V 3.476340 3.748539 + 55 (E)--V 3.634030 3.915790 + 56 (E)--V 3.634030 3.915790 + 57 (A1)--V 3.636647 4.227560 + 58 (A1)--V 3.736711 6.462442 + 59 (E)--V 3.833848 4.309947 + 60 (E)--V 3.833848 4.309947 + 61 (A1)--V 3.876173 4.669134 + 62 (E)--V 3.880884 4.360278 + 63 (E)--V 3.880884 4.360278 + 64 (A2)--V 3.993753 4.532252 + 65 (E)--V 4.184675 4.672544 + 66 (E)--V 4.184675 4.672544 + 67 (A1)--V 4.238463 4.902955 + 68 (A2)--V 4.258046 4.574126 + 69 (E)--V 4.303457 4.828724 + 70 (E)--V 4.303457 4.828724 + 71 (A1)--V 4.407045 5.337691 + 72 (E)--V 4.479482 5.013812 + 73 (E)--V 4.479482 5.013812 + 74 (E)--V 4.944300 5.658375 + 75 (E)--V 4.944300 5.658375 + 76 (A1)--V 5.257041 6.638800 + Total kinetic energy from orbitals= 2.916482820506D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.53891 -478.94799 -170.90055 -159.75985 + 2 H(1) 0.00723 32.30272 11.52641 10.77503 + 3 H(1) 0.00723 32.30272 11.52641 10.77503 + 4 H(1) 0.00723 32.30272 11.52641 10.77503 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.669215 -0.669215 1.338431 + 2 Atom -0.016513 0.009918 0.006595 + 3 Atom 0.003310 -0.009905 0.006595 + 4 Atom 0.003310 -0.009905 0.006595 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.011151 + 3 Atom -0.011445 -0.009657 0.005576 + 4 Atom 0.011445 0.009657 0.005576 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6692 70.993 25.332 23.681 0.0009 1.0000 0.0000 + 1 Si(29) Bbb -0.6692 70.993 25.332 23.681 1.0000 -0.0009 0.0000 + Bcc 1.3384 -141.986 -50.664 -47.361 0.0000 0.0000 1.0000 + + Baa -0.0165 -8.810 -3.144 -2.939 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 0.0000 0.6529 0.7574 + Bcc 0.0195 10.421 3.718 3.476 0.0000 0.7574 -0.6529 + + Baa -0.0165 -8.810 -3.144 -2.939 0.5000 0.8660 0.0000 + 3 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 0.5654 -0.3265 0.7574 + Bcc 0.0195 10.421 3.718 3.476 0.6559 -0.3787 -0.6529 + + Baa -0.0165 -8.810 -3.144 -2.939 -0.5000 0.8660 0.0000 + 4 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 -0.5654 -0.3265 0.7574 + Bcc 0.0195 10.421 3.718 3.476 0.6559 0.3787 0.6529 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 06:34:13 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H3Si1(2)\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Si\X,1,1.\H,1,1.484 + 80778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,1,1.4848 + 0778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=2-A1\HF= + -290.6386967\MP2=-290.7566189\MP3=-290.777829\PUHF=-290.6386967\PMP2-0 + =-290.7566189\MP4SDQ=-290.7818481\CCSD=-290.7829459\CCSD(T)=-290.78647 + 25\RMSD=3.391e-09\PG=C03V [C3(Si1),3SGV(H1)]\\@ + + + DISAPPOINTMENT IS THE NURSE OF WISDOM. + SIR BOYLE ROCHE + Job cpu time: 0 days 0 hours 0 minutes 33.7 seconds. + File lengths (MBytes): RWF= 117 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 06:34:13 2019. diff --git a/G09/Molecules/VTZ/SiH3.xyz b/G09/Molecules/VTZ/SiH3.xyz new file mode 100644 index 0000000..a723889 --- /dev/null +++ b/G09/Molecules/VTZ/SiH3.xyz @@ -0,0 +1,9 @@ +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/G09/Molecules/VTZ/SiH4.inp b/G09/Molecules/VTZ/SiH4.inp new file mode 100644 index 0000000..c1ca2ff --- /dev/null +++ b/G09/Molecules/VTZ/SiH4.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/G09/Molecules/VTZ/SiH4.out b/G09/Molecules/VTZ/SiH4.out new file mode 100644 index 0000000..fc02665 --- /dev/null +++ b/G09/Molecules/VTZ/SiH4.out @@ -0,0 +1,5293 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH4.inp + Output=SiH4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193774.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193775. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 06:34:13 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + H 1 R + H 1 R 2 109.47122 + H 1 R 2 109.47122 3 120. 0 + H 1 R 2 109.47122 3 -120. 0 + Variables: + R 1.48242 + + 3 tetrahedral angles replaced. + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + 3 tetrahedral angles replaced. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 28 1 1 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Mar 27 06:34:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.482420 + 3 1 0 1.397639 0.000000 -0.494140 + 4 1 0 -0.698819 -1.210391 -0.494140 + 5 1 0 -0.698819 1.210391 -0.494140 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Si 0.000000 + 2 H 1.482420 0.000000 + 3 H 1.482420 2.420781 0.000000 + 4 H 1.482420 2.420781 2.420781 0.000000 + 5 H 1.482420 2.420781 2.420781 2.420781 0.000000 + Stoichiometry H4Si + Framework group TD[O(Si),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 0.855876 0.855876 0.855876 + 3 1 0 -0.855876 -0.855876 0.855876 + 4 1 0 -0.855876 0.855876 -0.855876 + 5 1 0 0.855876 -0.855876 -0.855876 + --------------------------------------------------------------------- + Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698 + Leave Link 202 at Wed Mar 27 06:34:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 92 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.2549000000D+06 0.6238088535D-04 + 0.3819000000D+05 0.4845466693D-03 + 0.8690000000D+04 0.2539893209D-02 + 0.2462000000D+04 0.1056456546D-01 + 0.8048000000D+03 0.3680078696D-01 + 0.2913000000D+03 0.1072426597D+00 + 0.1136000000D+03 0.2473382989D+00 + 0.4675000000D+02 0.3897534068D+00 + 0.1982000000D+02 0.3006716394D+00 + 0.7708000000D+01 0.5650090631D-01 + 0.1402000000D+01 0.6226991515D-02 + Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2462000000D+04 -0.1752058729D-04 + 0.8048000000D+03 -0.2181197954D-03 + 0.2913000000D+03 -0.1903662287D-02 + 0.1136000000D+03 -0.1154945923D-01 + 0.4675000000D+02 -0.4976382836D-01 + 0.1982000000D+02 -0.9938072155D-01 + 0.7708000000D+01 0.9431175782D-01 + 0.3340000000D+01 0.5435385708D+00 + 0.1402000000D+01 0.4759770115D+00 + Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2462000000D+04 -0.1686141182D-05 + 0.8048000000D+03 0.4746598974D-05 + 0.1136000000D+03 0.2340735485D-03 + 0.4675000000D+02 0.9113181297D-03 + 0.1982000000D+02 0.4034121524D-02 + 0.7708000000D+01 -0.5457607873D-02 + 0.3340000000D+01 -0.7221273589D-01 + 0.1402000000D+01 -0.3182587179D+00 + 0.2070000000D+00 0.1142213504D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4387000000D+00 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.7944000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.4815000000D+03 0.2085549471D-02 + 0.1139000000D+03 0.1667619837D-01 + 0.3623000000D+02 0.7753893526D-01 + 0.1334000000D+02 0.2313987378D+00 + 0.5252000000D+01 0.4239367733D+00 + 0.2120000000D+01 0.4277947460D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1139000000D+03 -0.2184944274D-03 + 0.3623000000D+02 -0.4051387665D-03 + 0.1334000000D+02 -0.7285939736D-02 + 0.5252000000D+01 -0.5757615037D-02 + 0.2120000000D+01 -0.5337060557D-01 + 0.2528000000D+00 0.1015139649D+01 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8561000000D+00 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.7889000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1590000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.4810000000D+00 0.1000000000D+01 + Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.3360000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 3 bf 35 - 35 1.617370308717 1.617370308717 1.617370308717 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 14 S 1 bf 36 - 36 1.617370308717 1.617370308717 1.617370308717 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 1 bf 37 - 37 1.617370308717 1.617370308717 1.617370308717 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 38 - 40 1.617370308717 1.617370308717 1.617370308717 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 17 P 1 bf 41 - 43 1.617370308717 1.617370308717 1.617370308717 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 18 D 1 bf 44 - 48 1.617370308717 1.617370308717 1.617370308717 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 49 - 49 -1.617370308717 -1.617370308717 1.617370308717 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 20 S 1 bf 50 - 50 -1.617370308717 -1.617370308717 1.617370308717 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 51 - 51 -1.617370308717 -1.617370308717 1.617370308717 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 52 - 54 -1.617370308717 -1.617370308717 1.617370308717 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 55 - 57 -1.617370308717 -1.617370308717 1.617370308717 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 24 D 1 bf 58 - 62 -1.617370308717 -1.617370308717 1.617370308717 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 25 S 3 bf 63 - 63 -1.617370308717 1.617370308717 -1.617370308717 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 26 S 1 bf 64 - 64 -1.617370308717 1.617370308717 -1.617370308717 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 27 S 1 bf 65 - 65 -1.617370308717 1.617370308717 -1.617370308717 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 66 - 68 -1.617370308717 1.617370308717 -1.617370308717 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 29 P 1 bf 69 - 71 -1.617370308717 1.617370308717 -1.617370308717 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 30 D 1 bf 72 - 76 -1.617370308717 1.617370308717 -1.617370308717 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 31 S 3 bf 77 - 77 1.617370308717 -1.617370308717 -1.617370308717 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 32 S 1 bf 78 - 78 1.617370308717 -1.617370308717 -1.617370308717 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 33 S 1 bf 79 - 79 1.617370308717 -1.617370308717 -1.617370308717 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 34 P 1 bf 80 - 82 1.617370308717 -1.617370308717 -1.617370308717 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 35 P 1 bf 83 - 85 1.617370308717 -1.617370308717 -1.617370308717 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 36 D 1 bf 86 - 90 1.617370308717 -1.617370308717 -1.617370308717 + 0.1057000000D+01 0.1000000000D+01 + There are 27 symmetry adapted cartesian basis functions of A symmetry. + There are 24 symmetry adapted cartesian basis functions of B1 symmetry. + There are 24 symmetry adapted cartesian basis functions of B2 symmetry. + There are 24 symmetry adapted cartesian basis functions of B3 symmetry. + There are 24 symmetry adapted basis functions of A symmetry. + There are 22 symmetry adapted basis functions of B1 symmetry. + There are 22 symmetry adapted basis functions of B2 symmetry. + There are 22 symmetry adapted basis functions of B3 symmetry. + 90 basis functions, 163 primitive gaussians, 99 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 21.3018226145 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 06:34:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 90 RedAO= T EigKep= 2.98D-03 NBF= 24 22 22 22 + NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 22 22 22 + Leave Link 302 at Wed Mar 27 06:34:14 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 06:34:14 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -291.042415578391 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + Virtual (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) + (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) + (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) + (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) + (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) + (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) + (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) + (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Wed Mar 27 06:34:14 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10546037. + IVT= 50387 IEndB= 50387 NGot= 33554432 MDV= 29296042 + LenX= 29296042 LenY= 29285800 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -291.227855350850 + DIIS: error= 4.99D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -291.227855350850 IErMin= 1 ErrMin= 4.99D-02 + ErrMax= 4.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-02 BMatP= 8.51D-02 + IDIUse=3 WtCom= 5.01D-01 WtEn= 4.99D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.651 Goal= None Shift= 0.000 + GapD= 0.651 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.37D-03 MaxDP=8.55D-02 OVMax= 4.74D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -291.259785631475 Delta-E= -0.031930280625 Rises=F Damp=F + DIIS: error= 2.81D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -291.259785631475 IErMin= 2 ErrMin= 2.81D-03 + ErrMax= 2.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-04 BMatP= 8.51D-02 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.81D-02 + Coeff-Com: -0.477D-02 0.100D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.463D-02 0.100D+01 + Gap= 0.639 Goal= None Shift= 0.000 + RMSDP=3.63D-04 MaxDP=6.43D-03 DE=-3.19D-02 OVMax= 8.26D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -291.260480358399 Delta-E= -0.000694726924 Rises=F Damp=F + DIIS: error= 9.27D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -291.260480358399 IErMin= 3 ErrMin= 9.27D-04 + ErrMax= 9.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 6.29D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.27D-03 + Coeff-Com: -0.926D-02-0.963D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.917D-02-0.954D-01 0.110D+01 + Gap= 0.640 Goal= None Shift= 0.000 + RMSDP=8.63D-05 MaxDP=2.14D-03 DE=-6.95D-04 OVMax= 3.15D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -291.260541796551 Delta-E= -0.000061438152 Rises=F Damp=F + DIIS: error= 2.41D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -291.260541796551 IErMin= 4 ErrMin= 2.41D-04 + ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 2.69D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 + Coeff-Com: 0.279D-02-0.420D-02-0.264D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.278D-02-0.419D-02-0.263D+00 0.126D+01 + Gap= 0.640 Goal= None Shift= 0.000 + RMSDP=2.60D-05 MaxDP=5.93D-04 DE=-6.14D-05 OVMax= 1.09D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -291.260546359851 Delta-E= -0.000004563300 Rises=F Damp=F + DIIS: error= 3.11D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -291.260546359851 IErMin= 5 ErrMin= 3.11D-05 + ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 1.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D-03 0.420D-02-0.382D-01-0.169D-01 0.105D+01 + Coeff: 0.119D-03 0.420D-02-0.382D-01-0.169D-01 0.105D+01 + Gap= 0.640 Goal= None Shift= 0.000 + RMSDP=3.96D-06 MaxDP=7.14D-05 DE=-4.56D-06 OVMax= 1.58D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -291.260546453445 Delta-E= -0.000000093594 Rises=F Damp=F + DIIS: error= 4.00D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -291.260546453445 IErMin= 6 ErrMin= 4.00D-06 + ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-10 BMatP= 3.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-03-0.906D-03 0.164D-01-0.367D-01-0.176D+00 0.120D+01 + Coeff: -0.101D-03-0.906D-03 0.164D-01-0.367D-01-0.176D+00 0.120D+01 + Gap= 0.640 Goal= None Shift= 0.000 + RMSDP=7.69D-07 MaxDP=2.16D-05 DE=-9.36D-08 OVMax= 2.22D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -291.260546455854 Delta-E= -0.000000002409 Rises=F Damp=F + DIIS: error= 6.20D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -291.260546455854 IErMin= 7 ErrMin= 6.20D-07 + ErrMax= 6.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 8.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.853D-05 0.112D-04-0.112D-02 0.502D-02-0.751D-02-0.122D+00 + Coeff-Com: 0.113D+01 + Coeff: 0.853D-05 0.112D-04-0.112D-02 0.502D-02-0.751D-02-0.122D+00 + Coeff: 0.113D+01 + Gap= 0.640 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=2.63D-06 DE=-2.41D-09 OVMax= 2.96D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -291.260546455875 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 4.24D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -291.260546455875 IErMin= 8 ErrMin= 4.24D-08 + ErrMax= 4.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-14 BMatP= 1.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D-05 0.172D-05 0.157D-03-0.870D-03 0.233D-02 0.201D-01 + Coeff-Com: -0.241D+00 0.122D+01 + Coeff: -0.125D-05 0.172D-05 0.157D-03-0.870D-03 0.233D-02 0.201D-01 + Coeff: -0.241D+00 0.122D+01 + Gap= 0.640 Goal= None Shift= 0.000 + RMSDP=1.38D-08 MaxDP=2.89D-07 DE=-2.15D-11 OVMax= 1.59D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -291.260546455882 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 2.17D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -291.260546455882 IErMin= 9 ErrMin= 2.17D-09 + ErrMax= 2.17D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-16 BMatP= 5.69D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D-06-0.623D-06-0.108D-04 0.808D-04-0.319D-03-0.161D-02 + Coeff-Com: 0.237D-01-0.160D+00 0.114D+01 + Coeff: 0.111D-06-0.623D-06-0.108D-04 0.808D-04-0.319D-03-0.161D-02 + Coeff: 0.237D-01-0.160D+00 0.114D+01 + Gap= 0.640 Goal= None Shift= 0.000 + RMSDP=8.14D-10 MaxDP=1.43D-08 DE=-6.48D-12 OVMax= 8.97D-09 + + SCF Done: E(ROHF) = -291.260546456 A.U. after 9 cycles + NFock= 9 Conv=0.81D-09 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.912453634942D+02 PE=-7.368004998658D+02 EE= 1.329927673013D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 06:34:15 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.15D-04 + Largest core mixing into a valence orbital is 7.34D-05 + Largest valence mixing into a core orbital is 3.15D-04 + Largest core mixing into a valence orbital is 7.34D-05 + Range of M.O.s used for correlation: 6 90 + NBasis= 90 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 85 NOA= 4 NOB= 4 NVA= 81 NVB= 81 + + **** Warning!!: The largest alpha MO coefficient is 0.12690719D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12690719D+02 + + Singles contribution to E2= -0.8430129687D-18 + Leave Link 801 at Wed Mar 27 06:34:16 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33137945 + LASXX= 294099 LTotXX= 294099 LenRXX= 599356 + LTotAB= 305257 MaxLAS= 685440 LenRXY= 0 + NonZer= 893455 LenScr= 1966080 LnRSAI= 685440 + LnScr1= 1441792 LExtra= 0 Total= 4692668 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33137945 + LASXX= 294099 LTotXX= 294099 LenRXX= 571464 + LTotAB= 277365 MaxLAS= 685440 LenRXY= 0 + NonZer= 865563 LenScr= 1769472 LnRSAI= 685440 + LnScr1= 1441792 LExtra= 0 Total= 4468168 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3550788560D-02 E2= -0.7239846271D-02 + alpha-beta T2 = 0.5028978504D-01 E2= -0.1287081527D+00 + beta-beta T2 = 0.3550788560D-02 E2= -0.7239846271D-02 + ANorm= 0.1028295367D+01 + E2 = -0.1431878452D+00 EUMP2 = -0.29140373430112D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29126054646D+03 E(PMP2)= -0.29140373430D+03 + Leave Link 804 at Wed Mar 27 06:34:18 2019, MaxMem= 33554432 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10497872. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.27390592D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.1343216D-02 conv= 1.00D-05. + RLE energy= -0.1403995013 + E3= -0.24546871D-01 EROMP3= -0.29142828117D+03 + E4(SDQ)= -0.43833637D-02 ROMP4(SDQ)= -0.29143266454D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14034412 E(Corr)= -291.40089058 + NORM(A)= 0.10269932D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.5326540D-01 conv= 1.00D-05. + RLE energy= -0.1440863127 + DE(Corr)= -0.16443728 E(CORR)= -291.42498374 Delta=-2.41D-02 + NORM(A)= 0.10286749D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.2561577D-01 conv= 1.00D-05. + RLE energy= -0.1582938447 + DE(Corr)= -0.16535770 E(CORR)= -291.42590415 Delta=-9.20D-04 + NORM(A)= 0.10362369D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1610072D-01 conv= 1.00D-05. + RLE energy= -0.1713030851 + DE(Corr)= -0.16907737 E(CORR)= -291.42962383 Delta=-3.72D-03 + NORM(A)= 0.10446152D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3871993D-02 conv= 1.00D-05. + RLE energy= -0.1712922608 + DE(Corr)= -0.17253848 E(CORR)= -291.43308494 Delta=-3.46D-03 + NORM(A)= 0.10446990D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3362499D-02 conv= 1.00D-05. + RLE energy= -0.1729886114 + DE(Corr)= -0.17254262 E(CORR)= -291.43308907 Delta=-4.13D-06 + NORM(A)= 0.10458922D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.7747738D-04 conv= 1.00D-05. + RLE energy= -0.1729766207 + DE(Corr)= -0.17298077 E(CORR)= -291.43352723 Delta=-4.38D-04 + NORM(A)= 0.10458840D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.6514781D-05 conv= 1.00D-05. + RLE energy= -0.1729777516 + DE(Corr)= -0.17297742 E(CORR)= -291.43352388 Delta= 3.35D-06 + NORM(A)= 0.10458850D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6971006D-05 conv= 1.00D-05. + RLE energy= -0.1729776606 + DE(Corr)= -0.17297766 E(CORR)= -291.43352412 Delta=-2.39D-07 + NORM(A)= 0.10458851D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.3967565D-06 conv= 1.00D-05. + RLE energy= -0.1729776908 + DE(Corr)= -0.17297768 E(CORR)= -291.43352414 Delta=-1.94D-08 + NORM(A)= 0.10458852D+01 + CI/CC converged in 10 iterations to DelEn=-1.94D-08 Conv= 1.00D-07 ErrA1= 4.40D-06 Conv= 1.00D-05 + Largest amplitude= 2.71D-02 + Time for triples= 157.33 seconds. + T4(CCSD)= -0.39184569D-02 + T5(CCSD)= 0.92641737D-04 + CCSD(T)= -0.29143734995D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 06:47:27 2019, MaxMem= 33554432 cpu: 164.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) + (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) + (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) + (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) + (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) + (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + (E) (E) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) + (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) + (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -68.77611 -6.12544 -4.23143 -4.23143 -4.23143 + Alpha occ. eigenvalues -- -0.73058 -0.48612 -0.48612 -0.48612 + Alpha virt. eigenvalues -- 0.15374 0.15374 0.15374 0.17426 0.30543 + Alpha virt. eigenvalues -- 0.30543 0.30543 0.33266 0.33266 0.39716 + Alpha virt. eigenvalues -- 0.44317 0.44317 0.44317 0.55461 0.73582 + Alpha virt. eigenvalues -- 0.73582 0.73582 0.84700 0.84700 0.84700 + Alpha virt. eigenvalues -- 1.02322 1.02322 1.02322 1.15072 1.15072 + Alpha virt. eigenvalues -- 1.19573 1.19573 1.19573 1.35694 1.35694 + Alpha virt. eigenvalues -- 1.38746 1.56938 1.56938 1.56938 1.58231 + Alpha virt. eigenvalues -- 1.58231 1.58231 1.59970 1.81749 1.81749 + Alpha virt. eigenvalues -- 1.81749 2.64445 2.64445 2.64445 2.85486 + Alpha virt. eigenvalues -- 3.11451 3.11451 3.11451 3.44156 3.44156 + Alpha virt. eigenvalues -- 3.44156 3.48206 3.48206 3.67787 3.67787 + Alpha virt. eigenvalues -- 3.67787 3.86150 3.86905 3.86905 3.86905 + Alpha virt. eigenvalues -- 3.90333 3.90333 3.99387 3.99387 3.99387 + Alpha virt. eigenvalues -- 4.22728 4.22728 4.22728 4.23511 4.23511 + Alpha virt. eigenvalues -- 4.23511 4.46198 4.48240 4.48240 4.53679 + Alpha virt. eigenvalues -- 4.53679 4.53679 4.95677 4.95677 4.95677 + Alpha virt. eigenvalues -- 6.00397 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O + Eigenvalues -- -68.77611 -6.12544 -4.23143 -4.23143 -4.23143 + 1 1 Si 1S 1.00206 -0.26722 0.00000 0.00000 0.00000 + 2 2S -0.00717 1.00253 0.00000 0.00000 0.00000 + 3 3S 0.00072 -0.01449 0.00000 0.00000 0.00000 + 4 4S -0.00121 0.05197 0.00000 0.00000 0.00000 + 5 5S -0.00043 0.00536 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.92066 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.92066 + 8 6PZ 0.00000 0.00000 0.00000 0.92066 0.00000 + 9 7PX 0.00000 0.00000 0.00181 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00181 + 11 7PZ 0.00000 0.00000 0.00000 0.00181 0.00000 + 12 8PX 0.00000 0.00000 0.13295 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.13295 + 14 8PZ 0.00000 0.00000 0.00000 0.13295 0.00000 + 15 9PX 0.00000 0.00000 -0.00049 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 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0.00000 + 2 2S -0.22292 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.44656 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.05633 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.13194 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 -0.14424 0.00000 + 7 6PY 0.00000 0.00000 -0.14424 0.00000 0.00000 + 8 6PZ 0.00000 -0.14424 0.00000 0.00000 -0.07110 + 9 7PX 0.00000 0.00000 0.00000 0.34451 0.00000 + 10 7PY 0.00000 0.00000 0.34451 0.00000 0.00000 + 11 7PZ 0.00000 0.34451 0.00000 0.00000 0.18212 + 12 8PX 0.00000 0.00000 0.00000 0.03710 0.00000 + 13 8PY 0.00000 0.00000 0.03710 0.00000 0.00000 + 14 8PZ 0.00000 0.03710 0.00000 0.00000 0.02612 + 15 9PX 0.00000 0.00000 0.00000 0.12944 0.00000 + 16 9PY 0.00000 0.00000 0.12944 0.00000 0.00000 + 17 9PZ 0.00000 0.12944 0.00000 0.00000 2.03226 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.07199 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.07199 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 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0.00009 0.00009 0.00000 + 74 6D-1 0.00019 0.00009 0.00009 0.00000 + 75 6D+2 0.00008 0.00004 0.00004 0.00000 + 76 6D-2 0.00019 0.00009 0.00009 0.00000 + 77 5 H 1S 0.24048 0.12024 0.12024 0.00000 + 78 2S 0.54122 0.27061 0.27061 0.00000 + 79 3S 0.25311 0.12656 0.12656 0.00000 + 80 4PX 0.00092 0.00046 0.00046 0.00000 + 81 4PY 0.00092 0.00046 0.00046 0.00000 + 82 4PZ 0.00092 0.00046 0.00046 0.00000 + 83 5PX 0.00386 0.00193 0.00193 0.00000 + 84 5PY 0.00386 0.00193 0.00193 0.00000 + 85 5PZ 0.00386 0.00193 0.00193 0.00000 + 86 6D 0 0.00008 0.00004 0.00004 0.00000 + 87 6D+1 0.00019 0.00009 0.00009 0.00000 + 88 6D-1 0.00019 0.00009 0.00009 0.00000 + 89 6D+2 0.00008 0.00004 0.00004 0.00000 + 90 6D-2 0.00019 0.00009 0.00009 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 Si 12.105344 0.423821 0.423821 0.423821 0.423821 + 2 H 0.423821 0.662118 -0.012032 -0.012032 -0.012032 + 3 H 0.423821 -0.012032 0.662118 -0.012032 -0.012032 + 4 H 0.423821 -0.012032 -0.012032 0.662118 -0.012032 + 5 H 0.423821 -0.012032 -0.012032 -0.012032 0.662118 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.199373 0.000000 + 2 H -0.049843 0.000000 + 3 H -0.049843 0.000000 + 4 H -0.049843 0.000000 + 5 H -0.049843 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + Electronic spatial extent (au): = 68.9753 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.8509 YY= -16.8509 ZZ= -16.8509 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= -1.5071 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -43.6754 YYYY= -43.6754 ZZZZ= -43.6754 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.4621 XXZZ= -14.4621 YYZZ= -14.4621 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.130182261446D+01 E-N=-7.368004998635D+02 KE= 2.912453634942D+02 + Symmetry A KE= 2.130804010901D+02 + Symmetry B1 KE= 2.605498746804D+01 + Symmetry B2 KE= 2.605498746804D+01 + Symmetry B3 KE= 2.605498746804D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.776115 92.239862 + 2 (A1)--O -6.125444 13.236455 + 3 (T2)--O -4.231433 12.194872 + 4 (T2)--O -4.231433 12.194872 + 5 (T2)--O -4.231433 12.194872 + 6 (A1)--O -0.730581 1.063884 + 7 (T2)--O -0.486121 0.832622 + 8 (T2)--O -0.486121 0.832622 + 9 (T2)--O -0.486121 0.832622 + 10 (T2)--V 0.153737 0.425706 + 11 (T2)--V 0.153737 0.425706 + 12 (T2)--V 0.153737 0.425706 + 13 (A1)--V 0.174259 0.744144 + 14 (T2)--V 0.305434 0.641901 + 15 (T2)--V 0.305434 0.641901 + 16 (T2)--V 0.305434 0.641901 + 17 (E)--V 0.332660 0.577931 + 18 (E)--V 0.332660 0.577931 + 19 (A1)--V 0.397165 0.616672 + 20 (T2)--V 0.443172 0.962879 + 21 (T2)--V 0.443172 0.962879 + 22 (T2)--V 0.443172 0.962879 + 23 (A1)--V 0.554610 1.613164 + 24 (T2)--V 0.735818 1.272796 + 25 (T2)--V 0.735818 1.272796 + 26 (T2)--V 0.735818 1.272796 + 27 (T1)--V 0.846998 1.063558 + 28 (T1)--V 0.846998 1.063558 + 29 (T1)--V 0.846998 1.063558 + 30 (T2)--V 1.023223 1.358462 + 31 (T2)--V 1.023223 1.358462 + 32 (T2)--V 1.023223 1.358462 + 33 (E)--V 1.150721 1.763831 + 34 (E)--V 1.150721 1.763831 + 35 (T2)--V 1.195726 1.715882 + 36 (T2)--V 1.195726 1.715882 + 37 (T2)--V 1.195726 1.715882 + 38 (E)--V 1.356940 1.655302 + 39 (E)--V 1.356940 1.655302 + 40 (A1)--V 1.387459 1.788142 + 41 (T2)--V 1.569383 1.895489 + 42 (T2)--V 1.569383 1.895489 + 43 (T2)--V 1.569383 1.895489 + 44 (T1)--V 1.582309 1.884801 + 45 (T1)--V 1.582309 1.884801 + 46 (T1)--V 1.582309 1.884801 + 47 (A1)--V 1.599701 3.701034 + 48 (T2)--V 1.817487 3.189920 + 49 (T2)--V 1.817487 3.189920 + 50 (T2)--V 1.817487 3.189920 + 51 (T2)--V 2.644452 5.660612 + 52 (T2)--V 2.644452 5.660612 + 53 (T2)--V 2.644452 5.660612 + 54 (A1)--V 2.854857 4.259544 + 55 (T2)--V 3.114508 7.099213 + 56 (T2)--V 3.114508 7.099213 + 57 (T2)--V 3.114508 7.099213 + 58 (T1)--V 3.441560 3.714321 + 59 (T1)--V 3.441560 3.714321 + 60 (T1)--V 3.441560 3.714321 + 61 (E)--V 3.482058 3.737707 + 62 (E)--V 3.482058 3.737707 + 63 (T2)--V 3.677873 4.010478 + 64 (T2)--V 3.677873 4.010478 + 65 (T2)--V 3.677873 4.010478 + 66 (A1)--V 3.861498 5.828872 + 67 (T2)--V 3.869051 4.302897 + 68 (T2)--V 3.869051 4.302897 + 69 (T2)--V 3.869051 4.302897 + 70 (E)--V 3.903327 4.384705 + 71 (E)--V 3.903327 4.384705 + 72 (T1)--V 3.993870 4.511644 + 73 (T1)--V 3.993870 4.511644 + 74 (T1)--V 3.993870 4.511644 + 75 (T1)--V 4.227280 4.548794 + 76 (T1)--V 4.227280 4.548794 + 77 (T1)--V 4.227280 4.548794 + 78 (T2)--V 4.235108 4.775574 + 79 (T2)--V 4.235108 4.775574 + 80 (T2)--V 4.235108 4.775574 + 81 (A1)--V 4.461977 5.966337 + 82 (E)--V 4.482400 4.919730 + 83 (E)--V 4.482400 4.919730 + 84 (T2)--V 4.536785 5.125122 + 85 (T2)--V 4.536785 5.125122 + 86 (T2)--V 4.536785 5.125122 + 87 (T2)--V 4.956770 5.665814 + 88 (T2)--V 4.956770 5.665814 + 89 (T2)--V 4.956770 5.665814 + 90 (A1)--V 6.003971 8.933127 + Total kinetic energy from orbitals= 2.912453634942D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 06:47:27 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H4Si1\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Si\H,1,1.48241986\H,1, + 1.48241986,2,109.47122063\H,1,1.48241986,2,109.47122063,3,120.,0\H,1,1 + .48241986,2,109.47122063,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A + 1\HF=-291.2605465\MP2=-291.4037343\MP3=-291.4282812\PUHF=-291.2605465\ + PMP2-0=-291.4037343\MP4SDQ=-291.4326645\CCSD=-291.4335241\CCSD(T)=-291 + .43735\RMSD=8.141e-10\PG=TD [O(Si1),4C3(H1)]\\@ + + + WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. + Job cpu time: 0 days 0 hours 2 minutes 48.6 seconds. + File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 06:47:27 2019. diff --git a/G09/Molecules/VTZ/SiH4.xyz b/G09/Molecules/VTZ/SiH4.xyz new file mode 100644 index 0000000..709b96c --- /dev/null +++ b/G09/Molecules/VTZ/SiH4.xyz @@ -0,0 +1,8 @@ +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/G09/Molecules/VTZ/SiO.inp b/G09/Molecules/VTZ/SiO.inp new file mode 100644 index 0000000..10dd934 --- /dev/null +++ b/G09/Molecules/VTZ/SiO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/G09/Molecules/VTZ/SiO.out b/G09/Molecules/VTZ/SiO.out new file mode 100644 index 0000000..c4dd55b --- /dev/null +++ b/G09/Molecules/VTZ/SiO.out @@ -0,0 +1,3175 @@ + Entering Gaussian System, Link 0=g09 + Input=SiO.inp + Output=SiO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193841.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193842. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 27-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 06:47:27 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + O 1 sio + Variables: + sio 1.51283 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 28 16 + AtmWgt= 27.9769284 15.9949146 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 14.0000000 8.0000000 + Leave Link 101 at Wed Mar 27 06:47:27 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.512826 + --------------------------------------------------------------------- + Stoichiometry OSi + Framework group C*V[C*(OSi)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.550118 + 2 8 0 0.000000 0.000000 -0.962707 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 21.6986177 21.6986177 + Leave Link 202 at Wed Mar 27 06:47:27 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 15 primitive shells out of 86 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.039573247224 + 0.2549000000D+06 0.6238088535D-04 + 0.3819000000D+05 0.4845466693D-03 + 0.8690000000D+04 0.2539893209D-02 + 0.2462000000D+04 0.1056456546D-01 + 0.8048000000D+03 0.3680078696D-01 + 0.2913000000D+03 0.1072426597D+00 + 0.1136000000D+03 0.2473382989D+00 + 0.4675000000D+02 0.3897534068D+00 + 0.1982000000D+02 0.3006716394D+00 + 0.7708000000D+01 0.5650090631D-01 + 0.1402000000D+01 0.6226991515D-02 + Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.039573247224 + 0.2462000000D+04 -0.1752058729D-04 + 0.8048000000D+03 -0.2181197954D-03 + 0.2913000000D+03 -0.1903662287D-02 + 0.1136000000D+03 -0.1154945923D-01 + 0.4675000000D+02 -0.4976382836D-01 + 0.1982000000D+02 -0.9938072155D-01 + 0.7708000000D+01 0.9431175782D-01 + 0.3340000000D+01 0.5435385708D+00 + 0.1402000000D+01 0.4759770115D+00 + Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 1.039573247224 + 0.2462000000D+04 -0.1686141182D-05 + 0.8048000000D+03 0.4746598974D-05 + 0.1136000000D+03 0.2340735485D-03 + 0.4675000000D+02 0.9113181297D-03 + 0.1982000000D+02 0.4034121524D-02 + 0.7708000000D+01 -0.5457607873D-02 + 0.3340000000D+01 -0.7221273589D-01 + 0.1402000000D+01 -0.3182587179D+00 + 0.2070000000D+00 0.1142213504D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.039573247224 + 0.4387000000D+00 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.039573247224 + 0.7944000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.039573247224 + 0.4815000000D+03 0.2085549471D-02 + 0.1139000000D+03 0.1667619837D-01 + 0.3623000000D+02 0.7753893526D-01 + 0.1334000000D+02 0.2313987378D+00 + 0.5252000000D+01 0.4239367733D+00 + 0.2120000000D+01 0.4277947460D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.039573247224 + 0.1139000000D+03 -0.2184944274D-03 + 0.3623000000D+02 -0.4051387665D-03 + 0.1334000000D+02 -0.7285939736D-02 + 0.5252000000D+01 -0.5757615037D-02 + 0.2120000000D+01 -0.5337060557D-01 + 0.2528000000D+00 0.1015139649D+01 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.039573247224 + 0.8561000000D+00 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.039573247224 + 0.7889000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.039573247224 + 0.1590000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.039573247224 + 0.4810000000D+00 0.1000000000D+01 + Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.039573247224 + 0.3360000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 7 bf 35 - 35 0.000000000000 0.000000000000 -1.819253182642 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 14 S 6 bf 36 - 36 0.000000000000 0.000000000000 -1.819253182642 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 15 S 1 bf 37 - 37 0.000000000000 0.000000000000 -1.819253182642 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.819253182642 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 17 P 3 bf 39 - 41 0.000000000000 0.000000000000 -1.819253182642 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.819253182642 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 -1.819253182642 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 -1.819253182642 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -1.819253182642 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 -1.819253182642 + 0.1428000000D+01 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of A1 symmetry. + There are 6 symmetry adapted cartesian basis functions of A2 symmetry. + There are 17 symmetry adapted cartesian basis functions of B1 symmetry. + There are 17 symmetry adapted cartesian basis functions of B2 symmetry. + There are 28 symmetry adapted basis functions of A1 symmetry. + There are 6 symmetry adapted basis functions of A2 symmetry. + There are 15 symmetry adapted basis functions of B1 symmetry. + There are 15 symmetry adapted basis functions of B2 symmetry. + 64 basis functions, 147 primitive gaussians, 74 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 39.1769149851 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 06:47:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 64 RedAO= T EigKep= 1.01D-02 NBF= 28 6 15 15 + NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15 + Leave Link 302 at Wed Mar 27 06:47:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 06:47:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -363.600136031888 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) + (DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (SG) (PI) + (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) + (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) + (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Wed Mar 27 06:47:28 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4196146. + IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381 + LenX= 32390381 LenY= 32384464 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -363.641526370576 + DIIS: error= 8.22D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -363.641526370576 IErMin= 1 ErrMin= 8.22D-02 + ErrMax= 8.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-01 BMatP= 3.69D-01 + IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.276 Goal= None Shift= 0.000 + GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.43D-03 MaxDP=7.78D-02 OVMax= 3.06D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -363.724557484024 Delta-E= -0.083031113448 Rises=F Damp=T + DIIS: error= 2.46D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -363.724557484024 IErMin= 2 ErrMin= 2.46D-02 + ErrMax= 2.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-02 BMatP= 3.69D-01 + IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01 + Coeff-Com: -0.712D-01 0.107D+01 + Coeff-En: 0.809D-01 0.919D+00 + Coeff: -0.337D-01 0.103D+01 + Gap= 0.504 Goal= None Shift= 0.000 + RMSDP=1.71D-03 MaxDP=3.12D-02 DE=-8.30D-02 OVMax= 1.89D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -363.834137461379 Delta-E= -0.109579977355 Rises=F Damp=F + DIIS: error= 1.10D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -363.834137461379 IErMin= 3 ErrMin= 1.10D-02 + ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-03 BMatP= 4.23D-02 + IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 + Coeff-Com: -0.123D+00 0.197D+00 0.925D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.109D+00 0.176D+00 0.934D+00 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=6.29D-04 MaxDP=1.09D-02 DE=-1.10D-01 OVMax= 2.25D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -363.838562169094 Delta-E= -0.004424707715 Rises=F Damp=F + DIIS: error= 1.40D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -363.838562169094 IErMin= 4 ErrMin= 1.40D-03 + ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-05 BMatP= 5.37D-03 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 + Coeff-Com: 0.204D-01-0.487D-01-0.677D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.201D-01-0.480D-01-0.668D-01 0.109D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.70D-04 MaxDP=2.79D-03 DE=-4.42D-03 OVMax= 5.31D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -363.838696763495 Delta-E= -0.000134594401 Rises=F Damp=F + DIIS: error= 2.73D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -363.838696763495 IErMin= 5 ErrMin= 2.73D-04 + ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-06 BMatP= 8.02D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 + Coeff-Com: 0.534D-02-0.515D-02-0.423D-01-0.178D+00 0.122D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.532D-02-0.514D-02-0.422D-01-0.178D+00 0.122D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=6.41D-05 MaxDP=8.65D-04 DE=-1.35D-04 OVMax= 2.09D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -363.838707917860 Delta-E= -0.000011154366 Rises=F Damp=F + DIIS: error= 8.98D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -363.838707917860 IErMin= 6 ErrMin= 8.98D-05 + ErrMax= 8.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 4.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D-02 0.268D-02 0.577D-02 0.117D-01-0.205D+00 0.119D+01 + Coeff: -0.170D-02 0.268D-02 0.577D-02 0.117D-01-0.205D+00 0.119D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=1.33D-04 DE=-1.12D-05 OVMax= 4.17D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -363.838708349792 Delta-E= -0.000000431932 Rises=F Damp=F + DIIS: error= 3.44D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -363.838708349792 IErMin= 7 ErrMin= 3.44D-05 + ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 2.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.475D-03-0.657D-03-0.236D-02-0.275D-02 0.691D-01-0.581D+00 + Coeff-Com: 0.152D+01 + Coeff: 0.475D-03-0.657D-03-0.236D-02-0.275D-02 0.691D-01-0.581D+00 + Coeff: 0.152D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.62D-06 MaxDP=4.75D-05 DE=-4.32D-07 OVMax= 1.67D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -363.838708407952 Delta-E= -0.000000058160 Rises=F Damp=F + DIIS: error= 5.64D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -363.838708407952 IErMin= 8 ErrMin= 5.64D-06 + ErrMax= 5.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-10 BMatP= 2.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-04-0.178D-04 0.369D-03 0.576D-03-0.419D-02 0.329D-01 + Coeff-Com: -0.333D+00 0.130D+01 + Coeff: -0.110D-04-0.178D-04 0.369D-03 0.576D-03-0.419D-02 0.329D-01 + Coeff: -0.333D+00 0.130D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=8.60D-07 MaxDP=1.23D-05 DE=-5.82D-08 OVMax= 3.47D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -363.838708411247 Delta-E= -0.000000003295 Rises=F Damp=F + DIIS: error= 1.37D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -363.838708411247 IErMin= 9 ErrMin= 1.37D-06 + ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 9.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.335D-04 0.509D-04 0.111D-03 0.202D-03-0.378D-02 0.429D-01 + Coeff-Com: -0.977D-01-0.397D-01 0.110D+01 + Coeff: -0.335D-04 0.509D-04 0.111D-03 0.202D-03-0.378D-02 0.429D-01 + Coeff: -0.977D-01-0.397D-01 0.110D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=2.11D-07 MaxDP=3.07D-06 DE=-3.29D-09 OVMax= 4.53D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -363.838708411329 Delta-E= -0.000000000081 Rises=F Damp=F + DIIS: error= 3.30D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -363.838708411329 IErMin=10 ErrMin= 3.30D-07 + ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 4.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-05-0.580D-06-0.292D-04-0.111D-03 0.753D-03-0.589D-02 + Coeff-Com: 0.131D-01-0.958D-02-0.156D+00 0.116D+01 + Coeff: 0.202D-05-0.580D-06-0.292D-04-0.111D-03 0.753D-03-0.589D-02 + Coeff: 0.131D-01-0.958D-02-0.156D+00 0.116D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.49D-08 MaxDP=4.48D-07 DE=-8.14D-11 OVMax= 1.20D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -363.838708411333 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.48D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -363.838708411333 IErMin=11 ErrMin= 2.48D-08 + ErrMax= 2.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-14 BMatP= 4.12D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.621D-06 0.547D-06 0.935D-05 0.165D-04-0.145D-03 0.915D-03 + Coeff-Com: -0.195D-02 0.544D-02 0.997D-02-0.288D+00 0.127D+01 + Coeff: -0.621D-06 0.547D-06 0.935D-05 0.165D-04-0.145D-03 0.915D-03 + Coeff: -0.195D-02 0.544D-02 0.997D-02-0.288D+00 0.127D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=7.32D-09 MaxDP=1.05D-07 DE=-4.55D-12 OVMax= 1.99D-07 + + SCF Done: E(ROHF) = -363.838708411 A.U. after 11 cycles + NFock= 11 Conv=0.73D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.637129599621D+02 PE=-9.466034646103D+02 EE= 1.798748812518D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 06:47:30 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.49D-04 + Largest core mixing into a valence orbital is 7.30D-05 + Largest valence mixing into a core orbital is 3.49D-04 + Largest core mixing into a valence orbital is 7.30D-05 + Range of M.O.s used for correlation: 7 64 + NBasis= 64 NAE= 11 NBE= 11 NFC= 6 NFV= 0 + NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53 + Singles contribution to E2= -0.2793384996D-14 + Leave Link 801 at Wed Mar 27 06:47:30 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33236924 + LASXX= 116060 LTotXX= 116060 LenRXX= 116060 + LTotAB= 124767 MaxLAS= 804750 LenRXY= 804750 + NonZer= 854340 LenScr= 1769472 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2690282 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33236924 + LASXX= 116060 LTotXX= 116060 LenRXX= 804750 + LTotAB= 103811 MaxLAS= 804750 LenRXY= 103811 + NonZer= 854340 LenScr= 1769472 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2678033 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1505148133D-01 E2= -0.4258226950D-01 + alpha-beta T2 = 0.8975435143D-01 E2= -0.2516200503D+00 + beta-beta T2 = 0.1505148133D-01 E2= -0.4258226950D-01 + ANorm= 0.1058233110D+01 + E2 = -0.3367845893D+00 EUMP2 = -0.36417549300059D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.36383870841D+03 E(PMP2)= -0.36417549300D+03 + Leave Link 804 at Wed Mar 27 06:47:33 2019, MaxMem= 33554432 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4112034. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= -0.55352257D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.9934523D-02 conv= 1.00D-05. + RLE energy= -0.3295174874 + E3= 0.79808914D-02 EROMP3= -0.36416751211D+03 + E4(SDQ)= -0.13530715D-01 ROMP4(SDQ)= -0.36418104282D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32935722 E(Corr)= -364.16806563 + NORM(A)= 0.10545472D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.5909950D-01 conv= 1.00D-05. + RLE energy= -0.3275368543 + DE(Corr)= -0.32092642 E(CORR)= -364.15963483 Delta= 8.43D-03 + NORM(A)= 0.10541478D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.3593609D-01 conv= 1.00D-05. + RLE energy= -0.3320002936 + DE(Corr)= -0.32502415 E(CORR)= -364.16373256 Delta=-4.10D-03 + NORM(A)= 0.10575116D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.9586308D-01 conv= 1.00D-05. + RLE energy= -0.3425243840 + DE(Corr)= -0.32680698 E(CORR)= -364.16551540 Delta=-1.78D-03 + NORM(A)= 0.10905508D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.0445904D-01 conv= 1.00D-05. + RLE energy= -0.3381462008 + DE(Corr)= -0.34910866 E(CORR)= -364.18781707 Delta=-2.23D-02 + NORM(A)= 0.10710455D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.7446519D-02 conv= 1.00D-05. + RLE energy= -0.3383491131 + DE(Corr)= -0.33734673 E(CORR)= -364.17605514 Delta= 1.18D-02 + NORM(A)= 0.10727477D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6556446D-03 conv= 1.00D-05. + RLE energy= -0.3383424987 + DE(Corr)= -0.33835738 E(CORR)= -364.17706579 Delta=-1.01D-03 + NORM(A)= 0.10728710D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2309590D-03 conv= 1.00D-05. + RLE energy= -0.3383463910 + DE(Corr)= -0.33835595 E(CORR)= -364.17706436 Delta= 1.43D-06 + NORM(A)= 0.10728804D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.7231554D-04 conv= 1.00D-05. + RLE energy= -0.3383439012 + DE(Corr)= -0.33833934 E(CORR)= -364.17704775 Delta= 1.66D-05 + NORM(A)= 0.10728926D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1958571D-04 conv= 1.00D-05. + RLE energy= -0.3383413470 + DE(Corr)= -0.33834569 E(CORR)= -364.17705410 Delta=-6.36D-06 + NORM(A)= 0.10728859D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.1885509D-05 conv= 1.00D-05. + RLE energy= -0.3383424544 + DE(Corr)= -0.33834204 E(CORR)= -364.17705045 Delta= 3.65D-06 + NORM(A)= 0.10728867D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1983178D-05 conv= 1.00D-05. + RLE energy= -0.3383426436 + DE(Corr)= -0.33834263 E(CORR)= -364.17705104 Delta=-5.86D-07 + NORM(A)= 0.10728870D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0398948D-05 conv= 1.00D-05. + RLE energy= -0.3383427794 + DE(Corr)= -0.33834267 E(CORR)= -364.17705108 Delta=-4.69D-08 + NORM(A)= 0.10728874D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.4916699D-06 conv= 1.00D-05. + RLE energy= -0.3383428289 + DE(Corr)= -0.33834280 E(CORR)= -364.17705121 Delta=-1.25D-07 + NORM(A)= 0.10728876D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5832304D-06 conv= 1.00D-05. + RLE energy= -0.3383428436 + DE(Corr)= -0.33834283 E(CORR)= -364.17705124 Delta=-2.83D-08 + NORM(A)= 0.10728877D+01 + CI/CC converged in 15 iterations to DelEn=-2.83D-08 Conv= 1.00D-07 ErrA1= 1.58D-06 Conv= 1.00D-05 + Largest amplitude= 6.94D-02 + Time for triples= 53.25 seconds. + T4(CCSD)= -0.19957817D-01 + T5(CCSD)= 0.22002945D-02 + CCSD(T)= -0.36419480876D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 06:52:23 2019, MaxMem= 33554432 cpu: 60.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) + (DLTA) (PHI) (PHI) (PI) (PI) (SG) (PI) (PI) (SG) + (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) + (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) + (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -68.82017 -20.52886 -6.16852 -4.26977 -4.26977 + Alpha occ. eigenvalues -- -4.26935 -1.25980 -0.60755 -0.47068 -0.47068 + Alpha occ. eigenvalues -- -0.43520 + Alpha virt. eigenvalues -- 0.04464 0.04464 0.15471 0.29299 0.34708 + Alpha virt. eigenvalues -- 0.34708 0.37791 0.37791 0.39942 0.47034 + Alpha virt. eigenvalues -- 0.47034 0.70340 0.84160 0.91765 0.91765 + Alpha virt. eigenvalues -- 1.15457 1.15457 1.16707 1.16707 1.17971 + Alpha virt. eigenvalues -- 1.17971 1.19458 1.19458 1.28565 1.38277 + Alpha virt. eigenvalues -- 1.38277 1.45749 1.89585 1.96582 1.96582 + Alpha virt. eigenvalues -- 2.18466 2.36771 2.36771 2.54495 2.54495 + Alpha virt. eigenvalues -- 2.74800 3.17484 4.29185 4.29185 5.11946 + Alpha virt. eigenvalues -- 5.61475 5.61475 5.65788 5.65788 5.72440 + Alpha virt. eigenvalues -- 5.72440 5.86474 6.84501 6.84501 7.19069 + Alpha virt. eigenvalues -- 7.19069 7.36225 9.33580 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -68.82017 -20.52886 -6.16852 -4.26977 -4.26977 + 1 1 Si 1S 1.00207 0.00002 -0.26726 0.00000 0.00000 + 2 2S -0.00728 0.00003 1.00417 0.00000 0.00000 + 3 3S 0.00058 0.00064 -0.01294 0.00000 0.00000 + 4 4S -0.00109 -0.00023 0.04934 0.00000 0.00000 + 5 5S -0.00014 -0.00065 0.00192 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.91978 + 7 6PY 0.00000 0.00000 0.00000 0.91978 0.00000 + 8 6PZ -0.00003 0.00009 0.00263 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00308 + 10 7PY 0.00000 0.00000 0.00000 0.00308 0.00000 + 11 7PZ -0.00003 -0.00065 0.00275 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.13440 + 13 8PY 0.00000 0.00000 0.00000 0.13440 0.00000 + 14 8PZ 0.00004 -0.00005 0.00039 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00013 + 16 9PY 0.00000 0.00000 0.00000 0.00013 0.00000 + 17 9PZ -0.00002 0.00050 0.00033 0.00000 0.00000 + 18 10D 0 0.00003 -0.00005 -0.00038 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00019 + 20 10D-1 0.00000 0.00000 0.00000 0.00019 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00003 0.00065 -0.00169 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00109 + 25 11D-1 0.00000 0.00000 0.00000 0.00109 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 -0.00044 0.00051 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00048 + 30 12F-1 0.00000 0.00000 0.00000 -0.00048 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 2 O 1S 0.00001 0.97697 -0.00049 0.00000 0.00000 + 36 2S 0.00002 -0.00849 0.00116 0.00000 0.00000 + 37 3S -0.00002 0.04313 -0.00011 0.00000 0.00000 + 38 4S -0.00007 0.00316 0.00407 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00029 + 40 5PY 0.00000 0.00000 0.00000 0.00029 0.00000 + 41 5PZ -0.00001 0.00125 0.00038 0.00000 0.00000 + 42 6PX 0.00000 0.00000 0.00000 0.00000 0.00076 + 43 6PY 0.00000 0.00000 0.00000 0.00076 0.00000 + 44 6PZ 0.00002 -0.00105 0.00210 0.00000 0.00000 + 45 7PX 0.00000 0.00000 0.00000 0.00000 0.00046 + 46 7PY 0.00000 0.00000 0.00000 0.00046 0.00000 + 47 7PZ -0.00004 0.00043 0.00198 0.00000 0.00000 + 48 8D 0 0.00000 0.00016 0.00014 0.00000 0.00000 + 49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011 + 50 8D-1 0.00000 0.00000 0.00000 0.00011 0.00000 + 51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D 0 0.00002 -0.00017 0.00109 0.00000 0.00000 + 54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00064 + 55 9D-1 0.00000 0.00000 0.00000 0.00064 0.00000 + 56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F 0 0.00001 -0.00003 0.00040 0.00000 0.00000 + 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00017 + 60 10F-1 0.00000 0.00000 0.00000 0.00017 0.00000 + 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -4.26935 -1.25980 -0.60755 -0.47068 -0.47068 + 1 1 Si 1S 0.00061 0.02174 0.05002 0.00000 0.00000 + 2 2S -0.00184 -0.09027 -0.20022 0.00000 0.00000 + 3 3S 0.00052 0.14454 0.42006 0.00000 0.00000 + 4 4S -0.00040 0.02140 0.07255 0.00000 0.00000 + 5 5S 0.00024 0.02698 0.12373 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 -0.08835 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.08835 + 8 6PZ 0.92176 0.08104 0.04228 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.20249 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.20249 + 11 7PZ 0.00313 -0.11660 -0.03761 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.02493 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.02493 + 14 8PZ 0.13020 -0.01661 -0.01592 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.11769 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.11769 + 17 9PZ -0.00021 -0.01305 0.06154 0.00000 0.00000 + 18 10D 0 0.00026 0.02438 -0.00295 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 -0.05846 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.05846 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00101 0.04849 0.03702 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.06365 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.06365 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 -0.00039 -0.01810 -0.01129 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.02692 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.02692 + 31 12F+2 0.00000 0.00000 0.00000 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0.00000 0.00000 + 64 10F-3 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.94613 0.97307 0.97307 0.00000 + 3 3S 1.03760 0.51880 0.51880 0.00000 + 4 4S 0.16802 0.08401 0.08401 0.00000 + 5 5S 0.66593 0.33297 0.33297 0.00000 + 6 6PX 1.83273 0.91637 0.91637 0.00000 + 7 6PY 1.83273 0.91637 0.91637 0.00000 + 8 6PZ 1.85378 0.92689 0.92689 0.00000 + 9 7PX 0.19704 0.09852 0.09852 0.00000 + 10 7PY 0.19704 0.09852 0.09852 0.00000 + 11 7PZ 0.53515 0.26757 0.26757 0.00000 + 12 8PX 0.18076 0.09038 0.09038 0.00000 + 13 8PY 0.18076 0.09038 0.09038 0.00000 + 14 8PZ 0.20848 0.10424 0.10424 0.00000 + 15 9PX 0.11063 0.05531 0.05531 0.00000 + 16 9PY 0.11063 0.05531 0.05531 0.00000 + 17 9PZ 0.12991 0.06496 0.06496 0.00000 + 18 10D 0 0.02307 0.01153 0.01153 0.00000 + 19 10D+1 0.05207 0.02604 0.02604 0.00000 + 20 10D-1 0.05207 0.02604 0.02604 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.05764 0.02882 0.02882 0.00000 + 24 11D+1 0.03831 0.01916 0.01916 0.00000 + 25 11D-1 0.03831 0.01916 0.01916 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.01017 0.00509 0.00509 0.00000 + 29 12F+1 0.01883 0.00941 0.00941 0.00000 + 30 12F-1 0.01883 0.00941 0.00941 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + 35 2 O 1S 1.96305 0.98153 0.98153 0.00000 + 36 2S 1.01475 0.50738 0.50738 0.00000 + 37 3S 0.23622 0.11811 0.11811 0.00000 + 38 4S 0.55784 0.27892 0.27892 0.00000 + 39 5PX 0.38381 0.19191 0.19191 0.00000 + 40 5PY 0.38381 0.19191 0.19191 0.00000 + 41 5PZ 0.44644 0.22322 0.22322 0.00000 + 42 6PX 0.68271 0.34136 0.34136 0.00000 + 43 6PY 0.68271 0.34136 0.34136 0.00000 + 44 6PZ 0.75548 0.37774 0.37774 0.00000 + 45 7PX 0.49541 0.24771 0.24771 0.00000 + 46 7PY 0.49541 0.24771 0.24771 0.00000 + 47 7PZ 0.38327 0.19164 0.19164 0.00000 + 48 8D 0 0.00074 0.00037 0.00037 0.00000 + 49 8D+1 0.00049 0.00024 0.00024 0.00000 + 50 8D-1 0.00049 0.00024 0.00024 0.00000 + 51 8D+2 0.00000 0.00000 0.00000 0.00000 + 52 8D-2 0.00000 0.00000 0.00000 0.00000 + 53 9D 0 0.00605 0.00302 0.00302 0.00000 + 54 9D+1 0.00697 0.00348 0.00348 0.00000 + 55 9D-1 0.00697 0.00348 0.00348 0.00000 + 56 9D+2 0.00000 0.00000 0.00000 0.00000 + 57 9D-2 0.00000 0.00000 0.00000 0.00000 + 58 10F 0 0.00029 0.00014 0.00014 0.00000 + 59 10F+1 0.00024 0.00012 0.00012 0.00000 + 60 10F-1 0.00024 0.00012 0.00012 0.00000 + 61 10F+2 0.00000 0.00000 0.00000 0.00000 + 62 10F-2 0.00000 0.00000 0.00000 0.00000 + 63 10F+3 0.00000 0.00000 0.00000 0.00000 + 64 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Si 12.812500 0.684115 + 2 O 0.684115 7.819270 + Atomic-Atomic Spin Densities. + 1 2 + 1 Si 0.000000 0.000000 + 2 O 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.503385 0.000000 + 2 O -0.503385 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.503385 0.000000 + 2 O -0.503385 0.000000 + Electronic spatial extent (au): = 81.0643 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 3.5809 Tot= 3.5809 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.9968 YY= -15.9968 ZZ= -21.0772 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.6935 YY= 1.6935 ZZ= -3.3869 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5058 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2061 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.2061 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.0574 YYYY= -20.0574 ZZZZ= -88.7908 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.6858 XXZZ= -17.1359 YYZZ= -17.1359 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.917691498509D+01 E-N=-9.466034645654D+02 KE= 3.637129599621D+02 + Symmetry A1 KE= 3.073864268857D+02 + Symmetry A2 KE= 3.616296778743D-52 + Symmetry B1 KE= 2.816326653820D+01 + Symmetry B2 KE= 2.816326653821D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -68.820174 92.242715 + 2 O -20.528857 29.200968 + 3 O -6.168520 13.250702 + 4 O -4.269775 12.177061 + 5 O -4.269775 12.177061 + 6 O -4.269346 12.212071 + 7 O -1.259802 2.876977 + 8 O -0.607553 2.278964 + 9 O -0.470682 1.904572 + 10 O -0.470682 1.904572 + 11 O -0.435205 1.630817 + 12 V 0.044640 0.886667 + 13 V 0.044640 0.886667 + 14 V 0.154715 0.633244 + 15 V 0.292993 1.074722 + 16 V 0.347078 0.578565 + 17 V 0.347078 0.578565 + 18 V 0.377907 1.219112 + 19 V 0.377907 1.219112 + 20 V 0.399415 0.873217 + 21 V 0.470337 1.069107 + 22 V 0.470337 1.069107 + 23 V 0.703404 2.114084 + 24 V 0.841602 1.569794 + 25 V 0.917650 1.696703 + 26 V 0.917650 1.696703 + 27 V 1.154571 1.540621 + 28 V 1.154571 1.540621 + 29 V 1.167069 1.943292 + 30 V 1.167069 1.943292 + 31 V 1.179715 1.511990 + 32 V 1.179715 1.511990 + 33 V 1.194579 2.202800 + 34 V 1.194579 2.202800 + 35 V 1.285648 2.005015 + 36 V 1.382768 1.903480 + 37 V 1.382768 1.903480 + 38 V 1.457491 3.312286 + 39 V 1.895851 4.141794 + 40 V 1.965820 2.433949 + 41 V 1.965820 2.433949 + 42 V 2.184660 6.794232 + 43 V 2.367706 5.868366 + 44 V 2.367706 5.868366 + 45 V 2.544947 5.995995 + 46 V 2.544947 5.995995 + 47 V 2.747998 4.929948 + 48 V 3.174837 8.639704 + 49 V 4.291854 9.587060 + 50 V 4.291854 9.587060 + 51 V 5.119456 10.006309 + 52 V 5.614748 6.433296 + 53 V 5.614748 6.433296 + 54 V 5.657884 6.528614 + 55 V 5.657884 6.528614 + 56 V 5.724403 6.742886 + 57 V 5.724403 6.742886 + 58 V 5.864736 7.517973 + 59 V 6.845013 9.360690 + 60 V 6.845013 9.360690 + 61 V 7.190687 9.657619 + 62 V 7.190687 9.657619 + 63 V 7.362246 10.215274 + 64 V 9.335800 28.100691 + Total kinetic energy from orbitals= 3.637129599621D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 06:52:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\O1Si1\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Si\O,1,1.51282579\\Ver + sion=ES64L-G09RevD.01\State=1-SG\HF=-363.8387084\MP2=-364.175493\MP3=- + 364.1675121\PUHF=-363.8387084\PMP2-0=-364.175493\MP4SDQ=-364.1810428\C + CSD=-364.1770512\CCSD(T)=-364.1948088\RMSD=7.325e-09\PG=C*V [C*(O1Si1) + ]\\@ + + + BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. + WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, + IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... + NEITHER MORE NOR LESS.... + THE QUESTION IS, SAID ALICE, + WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... + THE QUESTION IS, SAID HUMPTY DUMPTY, + WHICH IS TO BE MASTER.... + THAT IS ALL..... + + ALICE THROUGH THE LOOKING GLASS + Job cpu time: 0 days 0 hours 1 minutes 4.6 seconds. + File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 06:52:24 2019. diff --git a/G09/Molecules/VTZ/SiO.xyz b/G09/Molecules/VTZ/SiO.xyz new file mode 100644 index 0000000..a8d5aab --- /dev/null +++ b/G09/Molecules/VTZ/SiO.xyz @@ -0,0 +1,5 @@ +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/G09/Molecules/VTZ/ccsdt_fc_vtz.template b/G09/Molecules/VTZ/ccsdt_fc_vtz.template new file mode 100644 index 0000000..8385d1d --- /dev/null +++ b/G09/Molecules/VTZ/ccsdt_fc_vtz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + diff --git a/G09/Molecules/VTZ/create_ezfio.sh b/G09/Molecules/VTZ/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Molecules/VTZ/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/G09/Molecules/VTZ/create_input.sh b/G09/Molecules/VTZ/create_input.sh new file mode 100755 index 0000000..acd5a32 --- /dev/null +++ b/G09/Molecules/VTZ/create_input.sh @@ -0,0 +1,17 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.xyz ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.xyz > ${MOL}.inp + done + +fi + diff --git a/G09/Molecules/VTZ/run_g09.sh b/G09/Molecules/VTZ/run_g09.sh new file mode 100755 index 0000000..c05ba4a --- /dev/null +++ b/G09/Molecules/VTZ/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv4 -c 24 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Molecules/VTZ/slurm-41552.out b/G09/Molecules/VTZ/slurm-41552.out new file mode 100644 index 0000000..e69de29